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The apo structure of a bacterial aldo-keto reductase AKR14A1

Analyse The apo structure of a bacterial aldo-keto reductase AKR14A1 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4AST
Type: protein
Length: 2,446 residues
Chains: 8
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Aldo-keto reductase AKR14A1
UniProt: Q46851
Pockets: 17 · best druggability 0.81

Structure

x-ray diffraction · 8 distinct chains · 44% helix, 15% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Aldo-keto reductase AKR14A1	protein	307	44% helix, 15% strand	Q46851
B	Aldo-keto reductase AKR14A1	protein	311	44% helix, 15% strand	Q46851
C	Aldo-keto reductase AKR14A1	protein	310	44% helix, 15% strand	Q46851
D	Aldo-keto reductase AKR14A1	protein	308	44% helix, 15% strand	Q46851
E	Aldo-keto reductase AKR14A1	protein	307	45% helix, 15% strand	Q46851
F	Aldo-keto reductase AKR14A1	protein	303	44% helix, 16% strand	Q46851
G	Aldo-keto reductase AKR14A1	protein	303	44% helix, 16% strand	Q46851
H	Aldo-keto reductase AKR14A1	protein	297	43% helix, 16% strand	Q46851

Pockets

17 pockets found on a 1 Å grid, 15 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1182	0.81	0.82	130	empty
2	1053	0.80	0.81	116	empty
3	1002	0.68	0.73	83	empty
4	939	0.67	0.73	75	empty
5	929	0.67	0.73	82	empty

Interfaces

16 interfaces between chains.

D–H · 959 Å² buried · 12 hydrogen bonds · protein-protein
G–H · 955 Å² buried · 13 hydrogen bonds · protein-protein
E–G · 954 Å² buried · 12 hydrogen bonds · protein-protein
A–B · 953 Å² buried · 12 hydrogen bonds · protein-protein
B–C · 953 Å² buried · 13 hydrogen bonds · protein-protein

Compared structures

4AST · The apo structure of a bacterial aldo-keto reductase AKR14A1 · the same entry in another collection · chain H against H, TM-score 1.00
Q46851 · AlphaFold monomer V2.0 prediction for L-glyceraldehyde 3-phosphate reductase (Q46851) · a predicted model of the same protein · chain F 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 Q46851
Elsewhere: RCSB PDB 4AST · PDBe 4AST · UniProt Q46851

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