7QVW

R396W mutant of the vanadium-dependent bromoperoxidase from Corallina pilulifera

PDB DOI: https://doi.org/10.2210/pdb7QVW/pdb

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

Deposited: 2022-01-23 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: 1.92 Å
R-Value Free: 0.185
R-Value Work: 0.153

Starting Model: experimental
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wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

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: 269.29 kDa
Atom Count: 22,996
Modelled Residue Count: 2,388
Deposited Residue Count: 2,392
Unique protein chains: 1

Macromolecules

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(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 5 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
144 Query on 144 Download Ideal Coordinates CCD File SDF format, chain MB [auth CCC] MOL2 format, chain MB [auth CCC] mmCIF format, chain MB [auth CCC]	MB [auth CCC]	TRIS-HYDROXYMETHYL-METHYL-AMMONIUM C₄ H₁₂ N O₃ DRDCQJADRSJFFD-UHFFFAOYSA-N		Interactions Focus chain MB [auth CCC] Interactions & Density Focus chain MB [auth CCC]
PO4 (Subject of Investigation/LOI) Query on PO4 Download Ideal Coordinates CCD File SDF format, chain CB [auth CCC] SDF format, chain E [auth AAA] SDF format, chain HA [auth BBB] SDF format, chain K [auth AAA] SDF format, chain L [auth AAA] SDF format, chain MC [auth DDD] SDF format, chain SB [auth DDD] SDF format, chain WA [auth CCC] SDF format, chain CA [auth BBB] SDF format, chain YB [auth DDD] MOL2 format, chain CB [auth CCC] MOL2 format, chain E [auth AAA] MOL2 format, chain HA [auth BBB] MOL2 format, chain K [auth AAA] MOL2 format, chain L [auth AAA] MOL2 format, chain MC [auth DDD] MOL2 format, chain SB [auth DDD] MOL2 format, chain WA [auth CCC] MOL2 format, chain CA [auth BBB] MOL2 format, chain YB [auth DDD] mmCIF format, chain CB [auth CCC] mmCIF format, chain E [auth AAA] mmCIF format, chain HA [auth BBB] mmCIF format, chain K [auth AAA] mmCIF format, chain L [auth AAA] mmCIF format, chain MC [auth DDD] mmCIF format, chain SB [auth DDD] mmCIF format, chain WA [auth CCC] mmCIF format, chain CA [auth BBB] mmCIF format, chain YB [auth DDD]	CA [auth BBB] CB [auth CCC] E [auth AAA] HA [auth BBB] K [auth AAA] CA [auth BBB], CB [auth CCC], E [auth AAA], HA [auth BBB], K [auth AAA], L [auth AAA], MC [auth DDD], SB [auth DDD], WA [auth CCC], YB [auth DDD]	PHOSPHATE ION O₄ P NBIIXXVUZAFLBC-UHFFFAOYSA-K		Interactions Focus chain CA [auth BBB] Focus chain CB [auth CCC] Focus chain E [auth AAA] Focus chain HA [auth BBB] Focus chain K [auth AAA] Focus chain L [auth AAA] Focus chain MC [auth DDD] Focus chain SB [auth DDD] Focus chain WA [auth CCC] Focus chain YB [auth DDD] Interactions & Density Focus chain CA [auth BBB] Focus chain CB [auth CCC] Focus chain E [auth AAA] Focus chain HA [auth BBB] Focus chain K [auth AAA] Focus chain L [auth AAA] Focus chain MC [auth DDD] Focus chain SB [auth DDD] Focus chain WA [auth CCC] Focus chain YB [auth DDD]
GOL Query on GOL Download Ideal Coordinates CCD File SDF format, chain AB [auth CCC] SDF format, chain AC [auth DDD] SDF format, chain BA [auth BBB] SDF format, chain BB [auth CCC] SDF format, chain EA [auth BBB] SDF format, chain EC [auth DDD] SDF format, chain GB [auth CCC] SDF format, chain GC [auth DDD] SDF format, chain HB [auth CCC] SDF format, chain HC [auth DDD] SDF format, chain I [auth AAA] SDF format, chain IA [auth BBB] SDF format, chain IB [auth CCC] SDF format, chain IC [auth DDD] SDF format, chain J [auth AAA] SDF format, chain JA [auth BBB] SDF format, chain JB [auth CCC] SDF format, chain LA [auth BBB] SDF format, chain M [auth AAA] SDF format, chain N [auth AAA] SDF format, chain NA [auth BBB] SDF format, chain PA [auth BBB] SDF format, chain QA [auth BBB] SDF format, chain R [auth AAA] SDF format, chain RA [auth BBB] SDF format, chain RB [auth DDD] SDF format, chain SA [auth BBB] SDF format, chain T [auth AAA] SDF format, chain UB [auth DDD] SDF format, chain V [auth AAA] SDF format, chain VB [auth DDD] SDF format, chain W [auth AAA] SDF format, chain WB [auth DDD] SDF format, chain Y [auth AAA] SDF format, chain ZA [auth CCC] SDF format, chain ZB [auth DDD] SDF format, chain BC [auth DDD] SDF format, chain CC [auth DDD] SDF format, chain DB [auth CCC] SDF format, chain DC [auth DDD] SDF format, chain EB [auth CCC] SDF format, chain FA [auth BBB] SDF format, chain FB [auth CCC] SDF format, chain FC [auth DDD] SDF format, chain G [auth AAA] SDF format, chain GA [auth BBB] SDF format, chain H [auth AAA] SDF format, chain KA [auth BBB] SDF format, chain KB [auth CCC] SDF format, chain LB [auth CCC] SDF format, chain MA [auth BBB] SDF format, chain O [auth AAA] SDF format, chain OA [auth BBB] SDF format, chain P [auth AAA] SDF format, chain Q [auth AAA] SDF format, chain QB [auth DDD] SDF format, chain S [auth AAA] SDF format, chain U [auth AAA] SDF format, chain VA [auth CCC] SDF format, chain X [auth AAA] SDF format, chain XB [auth DDD] SDF format, chain YA [auth CCC] MOL2 format, chain AB [auth CCC] MOL2 format, chain AC [auth DDD] MOL2 format, chain BA [auth BBB] MOL2 format, chain BB [auth CCC] MOL2 format, chain EA [auth BBB] MOL2 format, chain EC [auth DDD] MOL2 format, chain GB [auth CCC] MOL2 format, chain GC [auth DDD] MOL2 format, chain HB [auth CCC] MOL2 format, chain HC [auth DDD] MOL2 format, chain I [auth AAA] MOL2 format, chain IA [auth BBB] MOL2 format, chain IB [auth CCC] MOL2 format, chain IC [auth DDD] MOL2 format, chain J [auth AAA] MOL2 format, chain JA [auth BBB] MOL2 format, chain JB [auth CCC] MOL2 format, chain LA [auth BBB] MOL2 format, chain M [auth AAA] MOL2 format, chain N [auth AAA] MOL2 format, chain NA [auth BBB] MOL2 format, chain PA [auth BBB] MOL2 format, chain QA [auth BBB] MOL2 format, chain R [auth AAA] MOL2 format, chain RA [auth BBB] MOL2 format, chain RB [auth DDD] MOL2 format, chain SA [auth BBB] MOL2 format, chain T [auth AAA] MOL2 format, chain UB [auth DDD] MOL2 format, chain V [auth AAA] MOL2 format, chain VB [auth DDD] MOL2 format, chain W [auth AAA] MOL2 format, chain WB [auth DDD] MOL2 format, chain Y [auth AAA] MOL2 format, chain ZA [auth CCC] MOL2 format, chain ZB [auth DDD] MOL2 format, chain BC [auth DDD] MOL2 format, chain CC [auth DDD] MOL2 format, chain DB [auth CCC] MOL2 format, chain DC [auth DDD] MOL2 format, chain EB [auth CCC] MOL2 format, chain FA [auth BBB] MOL2 format, chain FB [auth CCC] MOL2 format, chain FC [auth DDD] MOL2 format, chain G [auth AAA] MOL2 format, chain GA [auth BBB] MOL2 format, chain H [auth AAA] MOL2 format, chain KA [auth BBB] MOL2 format, chain KB [auth CCC] MOL2 format, chain LB [auth CCC] MOL2 format, chain MA [auth BBB] MOL2 format, chain O [auth AAA] MOL2 format, chain OA [auth BBB] MOL2 format, chain P [auth AAA] MOL2 format, chain Q [auth AAA] MOL2 format, chain QB [auth DDD] MOL2 format, chain S [auth AAA] MOL2 format, chain U [auth AAA] MOL2 format, chain VA [auth CCC] MOL2 format, chain X [auth AAA] MOL2 format, chain XB [auth DDD] MOL2 format, chain YA [auth CCC] mmCIF format, chain AB [auth CCC] mmCIF format, chain AC [auth DDD] mmCIF format, chain BA [auth BBB] mmCIF format, chain BB [auth CCC] mmCIF format, chain EA [auth BBB] mmCIF format, chain EC [auth DDD] mmCIF format, chain GB [auth CCC] mmCIF format, chain GC [auth DDD] mmCIF format, chain HB [auth CCC] mmCIF format, chain HC [auth DDD] mmCIF format, chain I [auth AAA] mmCIF format, chain IA [auth BBB] mmCIF format, chain IB [auth CCC] mmCIF format, chain IC [auth DDD] mmCIF format, chain J [auth AAA] mmCIF format, chain JA [auth BBB] mmCIF format, chain JB [auth CCC] mmCIF format, chain LA [auth BBB] mmCIF format, chain M [auth AAA] mmCIF format, chain N [auth AAA] mmCIF format, chain NA [auth BBB] mmCIF format, chain PA [auth BBB] mmCIF format, chain QA [auth BBB] mmCIF format, chain R [auth AAA] mmCIF format, chain RA [auth BBB] mmCIF format, chain RB [auth DDD] mmCIF format, chain SA [auth BBB] mmCIF format, chain T [auth AAA] mmCIF format, chain UB [auth DDD] mmCIF format, chain V [auth AAA] mmCIF format, chain VB [auth DDD] mmCIF format, chain W [auth AAA] mmCIF format, chain WB [auth DDD] mmCIF format, chain Y [auth AAA] mmCIF format, chain ZA [auth CCC] mmCIF format, chain ZB [auth DDD] mmCIF format, chain BC [auth DDD] mmCIF format, chain CC [auth DDD] mmCIF format, chain DB [auth CCC] mmCIF format, chain DC [auth DDD] mmCIF format, chain EB [auth CCC] mmCIF format, chain FA [auth BBB] mmCIF format, chain FB [auth CCC] mmCIF format, chain FC [auth DDD] mmCIF format, chain G [auth AAA] mmCIF format, chain GA [auth BBB] mmCIF format, chain H [auth AAA] mmCIF format, chain KA [auth BBB] mmCIF format, chain KB [auth CCC] mmCIF format, chain LB [auth CCC] mmCIF format, chain MA [auth BBB] mmCIF format, chain O [auth AAA] mmCIF format, chain OA [auth BBB] mmCIF format, chain P [auth AAA] mmCIF format, chain Q [auth AAA] mmCIF format, chain QB [auth DDD] mmCIF format, chain S [auth AAA] mmCIF format, chain U [auth AAA] mmCIF format, chain VA [auth CCC] mmCIF format, chain X [auth AAA] mmCIF format, chain XB [auth DDD] mmCIF format, chain YA [auth CCC]	AB [auth CCC] AC [auth DDD] BA [auth BBB] BB [auth CCC] BC [auth DDD] AB [auth CCC], AC [auth DDD], BA [auth BBB], BB [auth CCC], BC [auth DDD], CC [auth DDD], DB [auth CCC], DC [auth DDD], EA [auth BBB], EB [auth CCC], EC [auth DDD], FA [auth BBB], FB [auth CCC], FC [auth DDD], G [auth AAA], GA [auth BBB], GB [auth CCC], GC [auth DDD], H [auth AAA], HB [auth CCC], HC [auth DDD], I [auth AAA], IA [auth BBB], IB [auth CCC], IC [auth DDD], J [auth AAA], JA [auth BBB], JB [auth CCC], KA [auth BBB], KB [auth CCC], LA [auth BBB], LB [auth CCC], M [auth AAA], MA [auth BBB], N [auth AAA], NA [auth BBB], O [auth AAA], OA [auth BBB], P [auth AAA], PA [auth BBB], Q [auth AAA], QA [auth BBB], QB [auth DDD], R [auth AAA], RA [auth BBB], RB [auth DDD], S [auth AAA], SA [auth BBB], T [auth AAA], U [auth AAA], UB [auth DDD], V [auth AAA], VA [auth CCC], VB [auth DDD], W [auth AAA], WB [auth DDD], X [auth AAA], XB [auth DDD], Y [auth AAA], YA [auth CCC], ZA [auth CCC], ZB [auth DDD]	GLYCEROL C₃ H₈ O₃ PEDCQBHIVMGVHV-UHFFFAOYSA-N		Interactions Focus chain AB [auth CCC] Focus chain AC [auth DDD] Focus chain BA [auth BBB] Focus chain BB [auth CCC] Focus chain BC [auth DDD] Focus chain CC [auth DDD] Focus chain DB [auth CCC] Focus chain DC [auth DDD] Focus chain EA [auth BBB] Focus chain EB [auth CCC] Focus chain EC [auth DDD] Focus chain FA [auth BBB] Focus chain FB [auth CCC] Focus chain FC [auth DDD] Focus chain G [auth AAA] Focus chain GA [auth BBB] Focus chain GB [auth CCC] Focus chain GC [auth DDD] Focus chain H [auth AAA] Focus chain HB [auth CCC] Focus chain HC [auth DDD] Focus chain I [auth AAA] Focus chain IA [auth BBB] Focus chain IB [auth CCC] Focus chain IC [auth DDD] Focus chain J [auth AAA] Focus chain JA [auth BBB] Focus chain JB [auth CCC] Focus chain KA [auth BBB] Focus chain KB [auth CCC] Focus chain LA [auth BBB] Focus chain LB [auth CCC] Focus chain M [auth AAA] Focus chain MA [auth BBB] Focus chain N [auth AAA] Focus chain NA [auth BBB] Focus chain O [auth AAA] Focus chain OA [auth BBB] Focus chain P [auth AAA] Focus chain PA [auth BBB] Focus chain Q [auth AAA] Focus chain QA [auth BBB] Focus chain QB [auth DDD] Focus chain R [auth AAA] Focus chain RA [auth BBB] Focus chain RB [auth DDD] Focus chain S [auth AAA] Focus chain SA [auth BBB] Focus chain T [auth AAA] Focus chain U [auth AAA] Focus chain UB [auth DDD] Focus chain V [auth AAA] Focus chain VA [auth CCC] Focus chain VB [auth DDD] Focus chain W [auth AAA] Focus chain WB [auth DDD] Focus chain X [auth AAA] Focus chain XB [auth DDD] Focus chain Y [auth AAA] Focus chain YA [auth CCC] Focus chain ZA [auth CCC] Focus chain ZB [auth DDD] Interactions & Density Focus chain AB [auth CCC] Focus chain AC [auth DDD] Focus chain BA [auth BBB] Focus chain BB [auth CCC] Focus chain BC [auth DDD] Focus chain CC [auth DDD] Focus chain DB [auth CCC] Focus chain DC [auth DDD] Focus chain EA [auth BBB] Focus chain EB [auth CCC] Focus chain EC [auth DDD] Focus chain FA [auth BBB] Focus chain FB [auth CCC] Focus chain FC [auth DDD] Focus chain G [auth AAA] Focus chain GA [auth BBB] Focus chain GB [auth CCC] Focus chain GC [auth DDD] Focus chain H [auth AAA] Focus chain HB [auth CCC] Focus chain HC [auth DDD] Focus chain I [auth AAA] Focus chain IA [auth BBB] Focus chain IB [auth CCC] Focus chain IC [auth DDD] Focus chain J [auth AAA] Focus chain JA [auth BBB] Focus chain JB [auth CCC] Focus chain KA [auth BBB] Focus chain KB [auth CCC] Focus chain LA [auth BBB] Focus chain LB [auth CCC] Focus chain M [auth AAA] Focus chain MA [auth BBB] Focus chain N [auth AAA] Focus chain NA [auth BBB] Focus chain O [auth AAA] Focus chain OA [auth BBB] Focus chain P [auth AAA] Focus chain PA [auth BBB] Focus chain Q [auth AAA] Focus chain QA [auth BBB] Focus chain QB [auth DDD] Focus chain R [auth AAA] Focus chain RA [auth BBB] Focus chain RB [auth DDD] Focus chain S [auth AAA] Focus chain SA [auth BBB] Focus chain T [auth AAA] Focus chain U [auth AAA] Focus chain UB [auth DDD] Focus chain V [auth AAA] Focus chain VA [auth CCC] Focus chain VB [auth DDD] Focus chain W [auth AAA] Focus chain WB [auth DDD] Focus chain X [auth AAA] Focus chain XB [auth DDD] Focus chain Y [auth AAA] Focus chain YA [auth CCC] Focus chain ZA [auth CCC] Focus chain ZB [auth DDD]
CA Query on CA Download Ideal Coordinates CCD File SDF format, chain DA [auth BBB] SDF format, chain TB [auth DDD] SDF format, chain F [auth AAA] SDF format, chain XA [auth CCC] MOL2 format, chain DA [auth BBB] MOL2 format, chain TB [auth DDD] MOL2 format, chain F [auth AAA] MOL2 format, chain XA [auth CCC] mmCIF format, chain DA [auth BBB] mmCIF format, chain TB [auth DDD] mmCIF format, chain F [auth AAA] mmCIF format, chain XA [auth CCC]	DA [auth BBB], F [auth AAA], TB [auth DDD], XA [auth CCC]	CALCIUM ION Ca BHPQYMZQTOCNFJ-UHFFFAOYSA-N		Interactions Focus chain DA [auth BBB] Focus chain F [auth AAA] Focus chain TB [auth DDD] Focus chain XA [auth CCC] Interactions & Density Focus chain DA [auth BBB] Focus chain F [auth AAA] Focus chain TB [auth DDD] Focus chain XA [auth CCC]
NA Query on NA Download Ideal Coordinates CCD File SDF format, chain AA [auth AAA] SDF format, chain KC [auth DDD] SDF format, chain LC [auth DDD] SDF format, chain NB [auth CCC] SDF format, chain OB [auth CCC] SDF format, chain Z [auth AAA] SDF format, chain JC [auth DDD] SDF format, chain PB [auth CCC] SDF format, chain TA [auth BBB] SDF format, chain UA [auth BBB] MOL2 format, chain AA [auth AAA] MOL2 format, chain KC [auth DDD] MOL2 format, chain LC [auth DDD] MOL2 format, chain NB [auth CCC] MOL2 format, chain OB [auth CCC] MOL2 format, chain Z [auth AAA] MOL2 format, chain JC [auth DDD] MOL2 format, chain PB [auth CCC] MOL2 format, chain TA [auth BBB] MOL2 format, chain UA [auth BBB] mmCIF format, chain AA [auth AAA] mmCIF format, chain KC [auth DDD] mmCIF format, chain LC [auth DDD] mmCIF format, chain NB [auth CCC] mmCIF format, chain OB [auth CCC] mmCIF format, chain Z [auth AAA] mmCIF format, chain JC [auth DDD] mmCIF format, chain PB [auth CCC] mmCIF format, chain TA [auth BBB] mmCIF format, chain UA [auth BBB]	AA [auth AAA] JC [auth DDD] KC [auth DDD] LC [auth DDD] NB [auth CCC] AA [auth AAA], JC [auth DDD], KC [auth DDD], LC [auth DDD], NB [auth CCC], OB [auth CCC], PB [auth CCC], TA [auth BBB], UA [auth BBB], Z [auth AAA]	SODIUM ION Na FKNQFGJONOIPTF-UHFFFAOYSA-N		Interactions Focus chain AA [auth AAA] Focus chain JC [auth DDD] Focus chain KC [auth DDD] Focus chain LC [auth DDD] Focus chain NB [auth CCC] Focus chain OB [auth CCC] Focus chain PB [auth CCC] Focus chain TA [auth BBB] Focus chain UA [auth BBB] Focus chain Z [auth AAA] Interactions & Density Focus chain AA [auth AAA] Focus chain JC [auth DDD] Focus chain KC [auth DDD] Focus chain LC [auth DDD] Focus chain NB [auth CCC] Focus chain OB [auth CCC] Focus chain PB [auth CCC] Focus chain TA [auth BBB] Focus chain UA [auth BBB] Focus chain Z [auth AAA]