MolNFT v1 · #69480 · protein

Crystal structure of putative crotonyl CoA reductase from streptomyces coelicolor A3(2)

3KRT: “Crystal structure of putative crotonyl CoA reductase from streptomyces coelicolor A3(2)”. X-ray diffraction, 1 ligand (CL), 17 pockets (best druggability 0.87). MolNFT v1 #69480 on GenesisL1: 3D structure, binding sites and pockets…

PDB: 3KRT
Type: protein
Length: 1,781 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Crotonyl CoA reductase
UniProt: Q9ZBK1
Ligands: CL
Pockets: 17 · best druggability 0.87

Structure

x-ray diffraction · 3 distinct chains · 34% helix, 24% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Crotonyl CoA reductase	protein	446	35% helix, 23% strand	Q9ZBK1
C	Crotonyl CoA reductase	protein	444	34% helix, 24% strand	Q9ZBK1
D	Crotonyl CoA reductase	protein	445	34% helix, 24% strand	Q9ZBK1

Ligands and binding sites

CL · Chloride ion · ion · 4 copies · chains A, B, C, D

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

Pockets

17 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1183	0.87	0.88	118	empty
2	526	0.83	0.89	63	CL
3	620	0.80	0.85	49	CL
4	962	0.79	0.81	101	empty
5	1092	0.77	0.79	107	empty

Interfaces

6 interfaces between chains.

A–D · 1658 Å² buried · 32 hydrogen bonds · protein-protein
B–C · 1577 Å² buried · 25 hydrogen bonds · protein-protein
C–D · 1165 Å² buried · 18 hydrogen bonds · protein-protein
A–B · 1134 Å² buried · 26 hydrogen bonds · protein-protein
A–C · 1044 Å² buried · 22 hydrogen bonds · protein-protein

Compared structures

3KRT · CRYSTAL STRUCTURE OF putative crotonyl CoA reductase from Streptomyces coelicolor A3(2) · the same entry in another collection · 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 Q9ZBK1
Elsewhere: RCSB PDB 3KRT · PDBe 3KRT · UniProt Q9ZBK1

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