7QWI

Vanadate complex of the vanadium-dependent bromoperoxidase from Corallina pilulifera

PDB DOI: https://doi.org/10.2210/pdb7QWI/pdb

Classification: OXIDOREDUCTASE
Organism(s): Corallina pilulifera
Expression System: Saccharomyces cerevisiae
Mutation(s): Yes

Deposited: 2022-01-25 Released: 2023-02-01
Deposition Author(s): Isupov, M.N., Mitchell, D., Littelchild, J.A., Garcia-Rodriguez, E.
Funding Organization(s): Biotechnology and Biological Sciences Research Council (BBSRC)

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.15 Å
R-Value Free: 0.195
R-Value Work: 0.144

Starting Model: experimental
View more details

wwPDB Validation 3D Report Full Report

This is version 1.1 of the entry. See complete history.

Literature

R396W mutant of the vanadium-dependent bromoperoxidase from Corallina pilulifera

Isupov, M.N., Mitchell, D., Littelchild, J.A., Garcia-Rodriguez, E.

To be published.

Macromolecule Content

Total Structure Weight: 269.2 kDa
Atom Count: 22,153
Modelled Residue Count: 2,388
Deposited Residue Count: 2,392
Unique protein chains: 1

Macromolecules

Find similar proteins by:

(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Vanadium-dependent bromoperoxidase	A [auth AAA], B [auth BBB], C [auth CCC], D [auth DDD]	598	Corallina pilulifera	Mutation(s): 1 EC: 1.11.1.18
UniProt
Find proteins for O81959 (Corallina pilulifera) Explore O81959 Go to UniProtKB: O81959
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	O81959
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 8 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
PGE Query on PGE Download Ideal Coordinates CCD File SDF format, chain EC [auth DDD] SDF format, chain RB [auth CCC] SDF format, chain U [auth AAA] SDF format, chain WA [auth BBB] MOL2 format, chain EC [auth DDD] MOL2 format, chain RB [auth CCC] MOL2 format, chain U [auth AAA] MOL2 format, chain WA [auth BBB] mmCIF format, chain EC [auth DDD] mmCIF format, chain RB [auth CCC] mmCIF format, chain U [auth AAA] mmCIF format, chain WA [auth BBB]	EC [auth DDD], RB [auth CCC], U [auth AAA], WA [auth BBB]	TRIETHYLENE GLYCOL C₆ H₁₄ O₄ ZIBGPFATKBEMQZ-UHFFFAOYSA-N		Interactions Focus chain EC [auth DDD] Focus chain RB [auth CCC] Focus chain U [auth AAA] Focus chain WA [auth BBB] Interactions & Density Focus chain EC [auth DDD] Focus chain RB [auth CCC] Focus chain U [auth AAA] Focus chain WA [auth BBB]
144 Query on 144 Download Ideal Coordinates CCD File SDF format, chain CA [auth BBB] SDF format, chain CC [auth DDD] SDF format, chain DC [auth DDD] SDF format, chain FB [auth CCC] SDF format, chain IA [auth BBB] SDF format, chain J [auth AAA] SDF format, chain JA [auth BBB] SDF format, chain O [auth AAA] SDF format, chain SB [auth CCC] SDF format, chain VB [auth DDD] SDF format, chain YA [auth BBB] MOL2 format, chain CA [auth BBB] MOL2 format, chain CC [auth DDD] MOL2 format, chain DC [auth DDD] MOL2 format, chain FB [auth CCC] MOL2 format, chain IA [auth BBB] MOL2 format, chain J [auth AAA] MOL2 format, chain JA [auth BBB] MOL2 format, chain O [auth AAA] MOL2 format, chain SB [auth CCC] MOL2 format, chain VB [auth DDD] MOL2 format, chain YA [auth BBB] mmCIF format, chain CA [auth BBB] mmCIF format, chain CC [auth DDD] mmCIF format, chain DC [auth DDD] mmCIF format, chain FB [auth CCC] mmCIF format, chain IA [auth BBB] mmCIF format, chain J [auth AAA] mmCIF format, chain JA [auth BBB] mmCIF format, chain O [auth AAA] mmCIF format, chain SB [auth CCC] mmCIF format, chain VB [auth DDD] mmCIF format, chain YA [auth BBB]	CA [auth BBB] CC [auth DDD] DC [auth DDD] FB [auth CCC] IA [auth BBB] CA [auth BBB], CC [auth DDD], DC [auth DDD], FB [auth CCC], IA [auth BBB], J [auth AAA], JA [auth BBB], O [auth AAA], SB [auth CCC], VB [auth DDD], YA [auth BBB]	TRIS-HYDROXYMETHYL-METHYL-AMMONIUM C₄ H₁₂ N O₃ DRDCQJADRSJFFD-UHFFFAOYSA-N		Interactions Focus chain CA [auth BBB] Focus chain CC [auth DDD] Focus chain DC [auth DDD] Focus chain FB [auth CCC] Focus chain IA [auth BBB] Focus chain J [auth AAA] Focus chain JA [auth BBB] Focus chain O [auth AAA] Focus chain SB [auth CCC] Focus chain VB [auth DDD] Focus chain YA [auth BBB] Interactions & Density Focus chain CA [auth BBB] Focus chain CC [auth DDD] Focus chain DC [auth DDD] Focus chain FB [auth CCC] Focus chain IA [auth BBB] Focus chain J [auth AAA] Focus chain JA [auth BBB] Focus chain O [auth AAA] Focus chain SB [auth CCC] Focus chain VB [auth DDD] Focus chain YA [auth BBB]
VO4 (Subject of Investigation/LOI) Query on VO4 Download Ideal Coordinates CCD File SDF format, chain AB [auth CCC] SDF format, chain DA [auth BBB] SDF format, chain E [auth AAA] SDF format, chain XB [auth DDD] MOL2 format, chain AB [auth CCC] MOL2 format, chain DA [auth BBB] MOL2 format, chain E [auth AAA] MOL2 format, chain XB [auth DDD] mmCIF format, chain AB [auth CCC] mmCIF format, chain DA [auth BBB] mmCIF format, chain E [auth AAA] mmCIF format, chain XB [auth DDD]	AB [auth CCC], DA [auth BBB], E [auth AAA], XB [auth DDD]	VANADATE ION O₄ V LSGOVYNHVSXFFJ-UHFFFAOYSA-N		Interactions Focus chain AB [auth CCC] Focus chain DA [auth BBB] Focus chain E [auth AAA] Focus chain XB [auth DDD] Interactions & Density Focus chain AB [auth CCC] Focus chain DA [auth BBB] Focus chain E [auth AAA] Focus chain XB [auth DDD]
PEG Query on PEG Download Ideal Coordinates CCD File SDF format, chain AA [auth AAA] SDF format, chain FC [auth DDD] SDF format, chain GB [auth CCC] SDF format, chain IB [auth CCC] SDF format, chain K [auth AAA] SDF format, chain KA [auth BBB] SDF format, chain M [auth AAA] SDF format, chain NA [auth BBB] SDF format, chain P [auth AAA] SDF format, chain QB [auth CCC] SDF format, chain XA [auth BBB] SDF format, chain Y [auth AAA] SDF format, chain Z [auth AAA] MOL2 format, chain AA [auth AAA] MOL2 format, chain FC [auth DDD] MOL2 format, chain GB [auth CCC] MOL2 format, chain IB [auth CCC] MOL2 format, chain K [auth AAA] MOL2 format, chain KA [auth BBB] MOL2 format, chain M [auth AAA] MOL2 format, chain NA [auth BBB] MOL2 format, chain P [auth AAA] MOL2 format, chain QB [auth CCC] MOL2 format, chain XA [auth BBB] MOL2 format, chain Y [auth AAA] MOL2 format, chain Z [auth AAA] mmCIF format, chain AA [auth AAA] mmCIF format, chain FC [auth DDD] mmCIF format, chain GB [auth CCC] mmCIF format, chain IB [auth CCC] mmCIF format, chain K [auth AAA] mmCIF format, chain KA [auth BBB] mmCIF format, chain M [auth AAA] mmCIF format, chain NA [auth BBB] mmCIF format, chain P [auth AAA] mmCIF format, chain QB [auth CCC] mmCIF format, chain XA [auth BBB] mmCIF format, chain Y [auth AAA] mmCIF format, chain Z [auth AAA]	AA [auth AAA] FC [auth DDD] GB [auth CCC] IB [auth CCC] K [auth AAA] AA [auth AAA], FC [auth DDD], GB [auth CCC], IB [auth CCC], K [auth AAA], KA [auth BBB], M [auth AAA], NA [auth BBB], P [auth AAA], QB [auth CCC], XA [auth BBB], Y [auth AAA], Z [auth AAA]	DI(HYDROXYETHYL)ETHER C₄ H₁₀ O₃ MTHSVFCYNBDYFN-UHFFFAOYSA-N		Interactions Focus chain AA [auth AAA] Focus chain FC [auth DDD] Focus chain GB [auth CCC] Focus chain IB [auth CCC] Focus chain K [auth AAA] Focus chain KA [auth BBB] Focus chain M [auth AAA] Focus chain NA [auth BBB] Focus chain P [auth AAA] Focus chain QB [auth CCC] Focus chain XA [auth BBB] Focus chain Y [auth AAA] Focus chain Z [auth AAA] Interactions & Density Focus chain AA [auth AAA] Focus chain FC [auth DDD] Focus chain GB [auth CCC] Focus chain IB [auth CCC] Focus chain K [auth AAA] Focus chain KA [auth BBB] Focus chain M [auth AAA] Focus chain NA [auth BBB] Focus chain P [auth AAA] Focus chain QB [auth CCC] Focus chain XA [auth BBB] Focus chain Y [auth AAA] Focus chain Z [auth AAA]
BR (Subject of Investigation/LOI) Query on BR Download Ideal Coordinates CCD File SDF format, chain BC [auth DDD] SDF format, chain CB [auth CCC] SDF format, chain EB [auth CCC] SDF format, chain FA [auth BBB] SDF format, chain G [auth AAA] SDF format, chain HA [auth BBB] SDF format, chain I [auth AAA] SDF format, chain IC [auth DDD] SDF format, chain KB [auth CCC] SDF format, chain PA [auth BBB] SDF format, chain Q [auth AAA] SDF format, chain ZB [auth DDD] MOL2 format, chain BC [auth DDD] MOL2 format, chain CB [auth CCC] MOL2 format, chain EB [auth CCC] MOL2 format, chain FA [auth BBB] MOL2 format, chain G [auth AAA] MOL2 format, chain HA [auth BBB] MOL2 format, chain I [auth AAA] MOL2 format, chain IC [auth DDD] MOL2 format, chain KB [auth CCC] MOL2 format, chain PA [auth BBB] MOL2 format, chain Q [auth AAA] MOL2 format, chain ZB [auth DDD] mmCIF format, chain BC [auth DDD] mmCIF format, chain CB [auth CCC] mmCIF format, chain EB [auth CCC] mmCIF format, chain FA [auth BBB] mmCIF format, chain G [auth AAA] mmCIF format, chain HA [auth BBB] mmCIF format, chain I [auth AAA] mmCIF format, chain IC [auth DDD] mmCIF format, chain KB [auth CCC] mmCIF format, chain PA [auth BBB] mmCIF format, chain Q [auth AAA] mmCIF format, chain ZB [auth DDD]	BC [auth DDD] CB [auth CCC] EB [auth CCC] FA [auth BBB] G [auth AAA] BC [auth DDD], CB [auth CCC], EB [auth CCC], FA [auth BBB], G [auth AAA], HA [auth BBB], I [auth AAA], IC [auth DDD], KB [auth CCC], PA [auth BBB], Q [auth AAA], ZB [auth DDD]	BROMIDE ION Br CPELXLSAUQHCOX-UHFFFAOYSA-M		Interactions Focus chain BC [auth DDD] Focus chain CB [auth CCC] Focus chain EB [auth CCC] Focus chain FA [auth BBB] Focus chain G [auth AAA] Focus chain HA [auth BBB] Focus chain I [auth AAA] Focus chain IC [auth DDD] Focus chain KB [auth CCC] Focus chain PA [auth BBB] Focus chain Q [auth AAA] Focus chain ZB [auth DDD] Interactions & Density Focus chain BC [auth DDD] Focus chain CB [auth CCC] Focus chain EB [auth CCC] Focus chain FA [auth BBB] Focus chain G [auth AAA] Focus chain HA [auth BBB] Focus chain I [auth AAA] Focus chain IC [auth DDD] Focus chain KB [auth CCC] Focus chain PA [auth BBB] Focus chain Q [auth AAA] Focus chain ZB [auth DDD]
EDO Query on EDO Download Ideal Coordinates CCD File SDF format, chain JC [auth DDD] SDF format, chain KC [auth DDD] SDF format, chain LB [auth CCC] SDF format, chain LC [auth DDD] SDF format, chain MB [auth CCC] SDF format, chain MC [auth DDD] SDF format, chain NB [auth CCC] SDF format, chain NC [auth DDD] SDF format, chain OB [auth CCC] SDF format, chain PB [auth CCC] SDF format, chain QA [auth BBB] SDF format, chain R [auth AAA] SDF format, chain RA [auth BBB] SDF format, chain S [auth AAA] SDF format, chain SA [auth BBB] SDF format, chain T [auth AAA] SDF format, chain TA [auth BBB] SDF format, chain UA [auth BBB] SDF format, chain V [auth AAA] SDF format, chain VA [auth BBB] SDF format, chain W [auth AAA] SDF format, chain WB [auth DDD] SDF format, chain X [auth AAA] MOL2 format, chain JC [auth DDD] MOL2 format, chain KC [auth DDD] MOL2 format, chain LB [auth CCC] MOL2 format, chain LC [auth DDD] MOL2 format, chain MB [auth CCC] MOL2 format, chain MC [auth DDD] MOL2 format, chain NB [auth CCC] MOL2 format, chain NC [auth DDD] MOL2 format, chain OB [auth CCC] MOL2 format, chain PB [auth CCC] MOL2 format, chain QA [auth BBB] MOL2 format, chain R [auth AAA] MOL2 format, chain RA [auth BBB] MOL2 format, chain S [auth AAA] MOL2 format, chain SA [auth BBB] MOL2 format, chain T [auth AAA] MOL2 format, chain TA [auth BBB] MOL2 format, chain UA [auth BBB] MOL2 format, chain V [auth AAA] MOL2 format, chain VA [auth BBB] MOL2 format, chain W [auth AAA] MOL2 format, chain WB [auth DDD] MOL2 format, chain X [auth AAA] mmCIF format, chain JC [auth DDD] mmCIF format, chain KC [auth DDD] mmCIF format, chain LB [auth CCC] mmCIF format, chain LC [auth DDD] mmCIF format, chain MB [auth CCC] mmCIF format, chain MC [auth DDD] mmCIF format, chain NB [auth CCC] mmCIF format, chain NC [auth DDD] mmCIF format, chain OB [auth CCC] mmCIF format, chain PB [auth CCC] mmCIF format, chain QA [auth BBB] mmCIF format, chain R [auth AAA] mmCIF format, chain RA [auth BBB] mmCIF format, chain S [auth AAA] mmCIF format, chain SA [auth BBB] mmCIF format, chain T [auth AAA] mmCIF format, chain TA [auth BBB] mmCIF format, chain UA [auth BBB] mmCIF format, chain V [auth AAA] mmCIF format, chain VA [auth BBB] mmCIF format, chain W [auth AAA] mmCIF format, chain WB [auth DDD] mmCIF format, chain X [auth AAA]	JC [auth DDD] KC [auth DDD] LB [auth CCC] LC [auth DDD] MB [auth CCC] JC [auth DDD], KC [auth DDD], LB [auth CCC], LC [auth DDD], MB [auth CCC], MC [auth DDD], NB [auth CCC], NC [auth DDD], OB [auth CCC], PB [auth CCC], QA [auth BBB], R [auth AAA], RA [auth BBB], S [auth AAA], SA [auth BBB], T [auth AAA], TA [auth BBB], UA [auth BBB], V [auth AAA], VA [auth BBB], W [auth AAA], WB [auth DDD], X [auth AAA]	1,2-ETHANEDIOL C₂ H₆ O₂ LYCAIKOWRPUZTN-UHFFFAOYSA-N		Interactions Focus chain JC [auth DDD] Focus chain KC [auth DDD] Focus chain LB [auth CCC] Focus chain LC [auth DDD] Focus chain MB [auth CCC] Focus chain MC [auth DDD] Focus chain NB [auth CCC] Focus chain NC [auth DDD] Focus chain OB [auth CCC] Focus chain PB [auth CCC] Focus chain QA [auth BBB] Focus chain R [auth AAA] Focus chain RA [auth BBB] Focus chain S [auth AAA] Focus chain SA [auth BBB] Focus chain T [auth AAA] Focus chain TA [auth BBB] Focus chain UA [auth BBB] Focus chain V [auth AAA] Focus chain VA [auth BBB] Focus chain W [auth AAA] Focus chain WB [auth DDD] Focus chain X [auth AAA] Interactions & Density Focus chain JC [auth DDD] Focus chain KC [auth DDD] Focus chain LB [auth CCC] Focus chain LC [auth DDD] Focus chain MB [auth CCC] Focus chain MC [auth DDD] Focus chain NB [auth CCC] Focus chain NC [auth DDD] Focus chain OB [auth CCC] Focus chain PB [auth CCC] Focus chain QA [auth BBB] Focus chain R [auth AAA] Focus chain RA [auth BBB] Focus chain S [auth AAA] Focus chain SA [auth BBB] Focus chain T [auth AAA] Focus chain TA [auth BBB] Focus chain UA [auth BBB] Focus chain V [auth AAA] Focus chain VA [auth BBB] Focus chain W [auth AAA] Focus chain WB [auth DDD] Focus chain X [auth AAA]
CA (Subject of Investigation/LOI) Query on CA Download Ideal Coordinates CCD File SDF format, chain BB [auth CCC] SDF format, chain EA [auth BBB] SDF format, chain F [auth AAA] SDF format, chain YB [auth DDD] MOL2 format, chain BB [auth CCC] MOL2 format, chain EA [auth BBB] MOL2 format, chain F [auth AAA] MOL2 format, chain YB [auth DDD] mmCIF format, chain BB [auth CCC] mmCIF format, chain EA [auth BBB] mmCIF format, chain F [auth AAA] mmCIF format, chain YB [auth DDD]	BB [auth CCC], EA [auth BBB], F [auth AAA], YB [auth DDD]	CALCIUM ION Ca BHPQYMZQTOCNFJ-UHFFFAOYSA-N		Interactions Focus chain BB [auth CCC] Focus chain EA [auth BBB] Focus chain F [auth AAA] Focus chain YB [auth DDD] Interactions & Density Focus chain BB [auth CCC] Focus chain EA [auth BBB] Focus chain F [auth AAA] Focus chain YB [auth DDD]
NA Query on NA Download Ideal Coordinates CCD File SDF format, chain AC [auth DDD] SDF format, chain BA [auth AAA] SDF format, chain DB [auth CCC] SDF format, chain GA [auth BBB] SDF format, chain GC [auth DDD] SDF format, chain H [auth AAA] SDF format, chain HB [auth CCC] SDF format, chain HC [auth DDD] SDF format, chain JB [auth CCC] SDF format, chain L [auth AAA] SDF format, chain LA [auth BBB] SDF format, chain MA [auth BBB] SDF format, chain N [auth AAA] SDF format, chain OA [auth BBB] SDF format, chain OC [auth DDD] SDF format, chain TB [auth CCC] SDF format, chain UB [auth DDD] SDF format, chain ZA [auth BBB] MOL2 format, chain AC [auth DDD] MOL2 format, chain BA [auth AAA] MOL2 format, chain DB [auth CCC] MOL2 format, chain GA [auth BBB] MOL2 format, chain GC [auth DDD] MOL2 format, chain H [auth AAA] MOL2 format, chain HB [auth CCC] MOL2 format, chain HC [auth DDD] MOL2 format, chain JB [auth CCC] MOL2 format, chain L [auth AAA] MOL2 format, chain LA [auth BBB] MOL2 format, chain MA [auth BBB] MOL2 format, chain N [auth AAA] MOL2 format, chain OA [auth BBB] MOL2 format, chain OC [auth DDD] MOL2 format, chain TB [auth CCC] MOL2 format, chain UB [auth DDD] MOL2 format, chain ZA [auth BBB] mmCIF format, chain AC [auth DDD] mmCIF format, chain BA [auth AAA] mmCIF format, chain DB [auth CCC] mmCIF format, chain GA [auth BBB] mmCIF format, chain GC [auth DDD] mmCIF format, chain H [auth AAA] mmCIF format, chain HB [auth CCC] mmCIF format, chain HC [auth DDD] mmCIF format, chain JB [auth CCC] mmCIF format, chain L [auth AAA] mmCIF format, chain LA [auth BBB] mmCIF format, chain MA [auth BBB] mmCIF format, chain N [auth AAA] mmCIF format, chain OA [auth BBB] mmCIF format, chain OC [auth DDD] mmCIF format, chain TB [auth CCC] mmCIF format, chain UB [auth DDD] mmCIF format, chain ZA [auth BBB]	AC [auth DDD] BA [auth AAA] DB [auth CCC] GA [auth BBB] GC [auth DDD] AC [auth DDD], BA [auth AAA], DB [auth CCC], GA [auth BBB], GC [auth DDD], H [auth AAA], HB [auth CCC], HC [auth DDD], JB [auth CCC], L [auth AAA], LA [auth BBB], MA [auth BBB], N [auth AAA], OA [auth BBB], OC [auth DDD], TB [auth CCC], UB [auth DDD], ZA [auth BBB]	SODIUM ION Na FKNQFGJONOIPTF-UHFFFAOYSA-N		Interactions Focus chain AC [auth DDD] Focus chain BA [auth AAA] Focus chain DB [auth CCC] Focus chain GA [auth BBB] Focus chain GC [auth DDD] Focus chain H [auth AAA] Focus chain HB [auth CCC] Focus chain HC [auth DDD] Focus chain JB [auth CCC] Focus chain L [auth AAA] Focus chain LA [auth BBB] Focus chain MA [auth BBB] Focus chain N [auth AAA] Focus chain OA [auth BBB] Focus chain OC [auth DDD] Focus chain TB [auth CCC] Focus chain UB [auth DDD] Focus chain ZA [auth BBB] Interactions & Density Focus chain AC [auth DDD] Focus chain BA [auth AAA] Focus chain DB [auth CCC] Focus chain GA [auth BBB] Focus chain GC [auth DDD] Focus chain H [auth AAA] Focus chain HB [auth CCC] Focus chain HC [auth DDD] Focus chain JB [auth CCC] Focus chain L [auth AAA] Focus chain LA [auth BBB] Focus chain MA [auth BBB] Focus chain N [auth AAA] Focus chain OA [auth BBB] Focus chain OC [auth DDD] Focus chain TB [auth CCC] Focus chain UB [auth DDD] Focus chain ZA [auth BBB]

Modified Residues 2 Unique
ID	Chains	Type	Formula	2D Diagram	Parent
BYR Query on BYR	A [auth AAA], B [auth BBB], C [auth CCC], D [auth DDD]	L-PEPTIDE LINKING	C₉ H₁₀ Br N O₃		TYR
I4O Query on I4O	A [auth AAA], B [auth BBB], C [auth CCC], D [auth DDD]	L-PEPTIDE LINKING	C₆ H₈ N₃ O₆ V		HIS