MolNFT v1 · #88987 · protein

Crystal structure of human 17BETA-hydroxysteroid dehydrogenase type 5 (AKR1C3) in complex with NADP+ and 3'-[(4-nitronaphthalen-1-yl) AMINO]BENZOIC acid

4DBS · Aldo-keto reductase family 1 member C3: “Crystal structure of human 17BETA-hydroxysteroid dehydrogenase type 5 (AKR1C3) in complex with NADP+ and…”. X-ray diffraction, 2 ligands (0HV, NAP), 7 pockets (best druggability 0.80). MolNFT…

PDB: 4DBS
Type: protein
Length: 633 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Aldo-keto reductase family 1 member C3
EC: 1.1.1.213, 1.1.1.112, 1.1.1.188, 1.1.1.63, 1.1.1.64, 1.3.1.20
UniProt: P42330
Ligands: 0HV, NAP
Pockets: 7 · best druggability 0.80

Structure

x-ray diffraction · 2 distinct chains · 40% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Aldo-keto reductase family 1 member C3 (EC 1.1.1.213, 1.1.1.112, 1.1.1.188, 1.1.1.63, 1.1.1.64, 1.3.1.20)	protein	315	40% helix, 17% strand	P42330
B	Aldo-keto reductase family 1 member C3 (EC 1.1.1.213, 1.1.1.112, 1.1.1.188, 1.1.1.63, 1.1.1.64, 1.3.1.20)	protein	318	40% helix, 17% strand	P42330

Ligands and binding sites

0HV · 3-[(4-nitronaphthalen-1-yl)amino]benzoic acid · ligand · 4 copies · chains A, B
NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	589	0.80	0.86	57	NAP, 0HV
2	605	0.80	0.85	53	NAP, 0HV
3	317	0.56	0.76	45	empty
4	230	0.51	0.76	26	empty
5	66	0.38	0.79	16	empty

Interfaces

1 interface between chains.

A–B · 396 Å² buried · 4 hydrogen bonds · protein-protein

Compared structures

4DBS · Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 (AKR1C3) in complex… · the same entry in another collection · chain A against A, TM-score 1.00
P42330 · AlphaFold monomer V2.0 prediction for aldo-keto reductase family 1 member C3 (P42330) · a predicted model of the same protein · chain A against A, TM-score 1.00

Analyse

Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Every structure of UniProt P42330
Elsewhere: RCSB PDB 4DBS · PDBe 4DBS · UniProt P42330

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