MolNFT v1 · #96658 · protein

AKR1C2 complex with indomethacin

4JQ4 · Aldo-keto reductase family 1 member C2: “AKR1C2 complex with indomethacin”. X-ray diffraction, 3 ligands (IMN, NAP, PO4), 8 pockets (best druggability 0.82). MolNFT v1 #96658 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 4JQ4
Type: protein
Length: 630 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Aldo-keto reductase family 1 member C2
EC: 1.-.-.-, 1.3.1.20, 1.1.1.213
UniProt: P52895
Ligands: IMN, NAP, PO4
Pockets: 8 · best druggability 0.82

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 C2 (EC 1.-.-.-, 1.3.1.20, 1.1.1.213)	protein	316	40% helix, 17% strand	P52895
B	Aldo-keto reductase family 1 member C2 (EC 1.-.-.-, 1.3.1.20, 1.1.1.213)	protein	314	40% helix, 17% strand	P52895

Ligands and binding sites

IMN · Indomethacin · ligand · 2 copies · chains A, B
NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
PO4 · Phosphate ion · ion · chains B
EDO · 1,2-ethanediol · additive · 6 copies · chains A, B
TLA · L(+)-tartaric acid · additive · chains A, B

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

Pockets

8 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	554	0.82	0.88	53	TLA
2	485	0.77	0.85	48	IMN, NAP
3	594	0.77	0.83	53	IMN, NAP
4	83	0.44	0.80	15	EDO
5	54	0.41	0.81	17	empty

Interfaces

1 interface between chains.

A–B · 1205 Å² buried · 12 hydrogen bonds · protein-protein

Compared structures

4JQ4 · AKR1C2 complex with indomethacin · the same entry in another collection · chain A against A, TM-score 1.00
P52895 · AlphaFold monomer V2.0 prediction for aldo-keto reductase family 1 member C2 (P52895) · a predicted model of the same protein · chain A against A, TM-score 0.99

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 P52895
Elsewhere: RCSB PDB 4JQ4 · PDBe 4JQ4 · UniProt P52895

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