MolNFT v1 · #88988 · protein

Crystal structure of human 17BETA-hydroxysteroid dehydrogenase type 5 (AKR1C3) in complex with NADP+ and 3-((4 -(TRIFLUOROMETHYL)PHENYL) AMINO)BENZOIC acid

4DBU · 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 (NAP, BT9), 7 pockets (best druggability 0.80). MolNFT…

PDB: 4DBU
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: NAP, BT9
Pockets: 7 · best druggability 0.80

Structure

x-ray diffraction · 2 distinct chains · 38% 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	38% helix, 16% 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	39% helix, 17% strand	P42330

Ligands and binding sites

NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
BT9 · 3-{[4-(trifluoromethyl)phenyl]amino}benzoic acid · 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, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	566	0.80	0.86	63	NAP, BT9
2	559	0.80	0.86	63	NAP, BT9
3	282	0.55	0.76	38	empty
4	165	0.46	0.76	25	empty
5	86	0.37	0.76	22	empty

Interfaces

1 interface between chains.

A–B · 330 Å² buried · 3 hydrogen bonds · protein-protein

Compared structures

4DBU · 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 4DBU · PDBe 4DBU · UniProt P42330

GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.