8R3U

Crystal structure of DHPS in complex with an inhibitor

PDB DOI: https://doi.org/10.2210/pdb8R3U/pdb

Classification: TRANSFERASE
Organism(s): Homo sapiens
Expression System: Escherichia coli BL21(DE3)
Mutation(s): No

Deposited: 2023-11-10 Released: 2024-11-20
Deposition Author(s): Turnbull, A.P.
Funding Organization(s): Other private

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.63 Å
R-Value Free: 0.210
R-Value Work: 0.180

Starting Model: experimental
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wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.0 of the entry. See complete history.

Literature

Crystal structure of DHPS in complex with an inhibitor

Turnbull, A.P.

To be published.

Macromolecule Content

Total Structure Weight: 166.66 kDa
Atom Count: 10,723
Modelled Residue Count: 1,233
Deposited Residue Count: 1,480
Unique protein chains: 1

Macromolecules

Find similar proteins by:

(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Deoxyhypusine synthase	A [auth AAA], B [auth BBB], C [auth CCC], D [auth DDD]	370	Homo sapiens	Mutation(s): 0 Gene Names: DHPS EC: 2.5.1.46
UniProt & NIH Common Fund Data Resources
Find proteins for P49366 (Homo sapiens) Explore P49366 Go to UniProtKB: P49366
PHAROS: P49366 GTEx: ENSG00000095059
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P49366
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 3 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
XTQ (Subject of Investigation/LOI) Query on XTQ Download Ideal Coordinates CCD File SDF format, chain E [auth AAA] SDF format, chain K [auth BBB] SDF format, chain P [auth CCC] SDF format, chain X [auth DDD] MOL2 format, chain E [auth AAA] MOL2 format, chain K [auth BBB] MOL2 format, chain P [auth CCC] MOL2 format, chain X [auth DDD] mmCIF format, chain E [auth AAA] mmCIF format, chain K [auth BBB] mmCIF format, chain P [auth CCC] mmCIF format, chain X [auth DDD]	E [auth AAA], K [auth BBB], P [auth CCC], X [auth DDD]	2-[(2~{R})-1-azanyl-4-methyl-pentan-2-yl]-5-pyridin-3-yl-isoquinolin-1-one C₂₀ H₂₃ N₃ O WKFOGPZROGWINE-UHFFFAOYSA-N		Interactions Focus chain E [auth AAA] Focus chain K [auth BBB] Focus chain P [auth CCC] Focus chain X [auth DDD] Interactions & Density Focus chain E [auth AAA] Focus chain K [auth BBB] Focus chain P [auth CCC] Focus chain X [auth DDD]
DMS Query on DMS Download Ideal Coordinates CCD File SDF format, chain BA [auth DDD] SDF format, chain V [auth CCC] MOL2 format, chain BA [auth DDD] MOL2 format, chain V [auth CCC] mmCIF format, chain BA [auth DDD] mmCIF format, chain V [auth CCC]	BA [auth DDD], V [auth CCC]	DIMETHYL SULFOXIDE C₂ H₆ O S IAZDPXIOMUYVGZ-UHFFFAOYSA-N		Interactions Focus chain BA [auth DDD] Focus chain V [auth CCC] Interactions & Density Focus chain BA [auth DDD] Focus chain V [auth CCC]
EDO Query on EDO Download Ideal Coordinates CCD File SDF format, chain AA [auth DDD] SDF format, chain F [auth AAA] SDF format, chain G [auth AAA] SDF format, chain H [auth AAA] SDF format, chain I [auth AAA] SDF format, chain J [auth AAA] SDF format, chain L [auth BBB] SDF format, chain M [auth BBB] SDF format, chain N [auth BBB] SDF format, chain O [auth BBB] SDF format, chain Q [auth CCC] SDF format, chain R [auth CCC] SDF format, chain S [auth CCC] SDF format, chain T [auth CCC] SDF format, chain U [auth CCC] SDF format, chain W [auth CCC] SDF format, chain Y [auth DDD] SDF format, chain Z [auth DDD] MOL2 format, chain AA [auth DDD] MOL2 format, chain F [auth AAA] MOL2 format, chain G [auth AAA] MOL2 format, chain H [auth AAA] MOL2 format, chain I [auth AAA] MOL2 format, chain J [auth AAA] MOL2 format, chain L [auth BBB] MOL2 format, chain M [auth BBB] MOL2 format, chain N [auth BBB] MOL2 format, chain O [auth BBB] MOL2 format, chain Q [auth CCC] MOL2 format, chain R [auth CCC] MOL2 format, chain S [auth CCC] MOL2 format, chain T [auth CCC] MOL2 format, chain U [auth CCC] MOL2 format, chain W [auth CCC] MOL2 format, chain Y [auth DDD] MOL2 format, chain Z [auth DDD] mmCIF format, chain AA [auth DDD] mmCIF format, chain F [auth AAA] mmCIF format, chain G [auth AAA] mmCIF format, chain H [auth AAA] mmCIF format, chain I [auth AAA] mmCIF format, chain J [auth AAA] mmCIF format, chain L [auth BBB] mmCIF format, chain M [auth BBB] mmCIF format, chain N [auth BBB] mmCIF format, chain O [auth BBB] mmCIF format, chain Q [auth CCC] mmCIF format, chain R [auth CCC] mmCIF format, chain S [auth CCC] mmCIF format, chain T [auth CCC] mmCIF format, chain U [auth CCC] mmCIF format, chain W [auth CCC] mmCIF format, chain Y [auth DDD] mmCIF format, chain Z [auth DDD]	AA [auth DDD] F [auth AAA] G [auth AAA] H [auth AAA] I [auth AAA] AA [auth DDD], F [auth AAA], G [auth AAA], H [auth AAA], I [auth AAA], J [auth AAA], L [auth BBB], M [auth BBB], N [auth BBB], O [auth BBB], Q [auth CCC], R [auth CCC], S [auth CCC], T [auth CCC], U [auth CCC], W [auth CCC], Y [auth DDD], Z [auth DDD]	1,2-ETHANEDIOL C₂ H₆ O₂ LYCAIKOWRPUZTN-UHFFFAOYSA-N		Interactions Focus chain AA [auth DDD] Focus chain F [auth AAA] Focus chain G [auth AAA] Focus chain H [auth AAA] Focus chain I [auth AAA] Focus chain J [auth AAA] Focus chain L [auth BBB] Focus chain M [auth BBB] Focus chain N [auth BBB] Focus chain O [auth BBB] Focus chain Q [auth CCC] Focus chain R [auth CCC] Focus chain S [auth CCC] Focus chain T [auth CCC] Focus chain U [auth CCC] Focus chain W [auth CCC] Focus chain Y [auth DDD] Focus chain Z [auth DDD] Interactions & Density Focus chain AA [auth DDD] Focus chain F [auth AAA] Focus chain G [auth AAA] Focus chain H [auth AAA] Focus chain I [auth AAA] Focus chain J [auth AAA] Focus chain L [auth BBB] Focus chain M [auth BBB] Focus chain N [auth BBB] Focus chain O [auth BBB] Focus chain Q [auth CCC] Focus chain R [auth CCC] Focus chain S [auth CCC] Focus chain T [auth CCC] Focus chain U [auth CCC] Focus chain W [auth CCC] Focus chain Y [auth DDD] Focus chain Z [auth DDD]