MolNFT v1 · #92746 · protein

Crotonyl-CoA CARBOXYLASE/REDUCTASE

4GI2: “Crotonyl-CoA CARBOXYLASE/REDUCTASE”. X-ray diffraction, 2 ligands (NAP, MG), 3 pockets (best druggability 0.73). MolNFT v1 #92746 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 4GI2
Type: protein
Length: 854 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Crotonyl-CoA CARBOXYLASE/REDUCTASE
UniProt: C5AP81
Ligands: NAP, MG
Pockets: 3 · best druggability 0.73

Structure

x-ray diffraction · 2 distinct chains · 28% helix, 22% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Crotonyl-CoA CARBOXYLASE/REDUCTASE	protein	428	29% helix, 22% strand	C5AP81
B	Crotonyl-CoA CARBOXYLASE/REDUCTASE	protein	426	28% helix, 22% strand	C5AP81

Ligands and binding sites

NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
MG · Magnesium ion · metal · chains A

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

Pockets

3 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	575	0.73	0.80	47	NAP
2	558	0.71	0.80	46	NAP
3	358	0.61	0.78	57	empty

Interfaces

1 interface between chains.

A–B · 1174 Å² buried · 21 hydrogen bonds · protein-protein

Compared structures

4GI2 · Crotonyl-CoA Carboxylase/Reductase · 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 C5AP81
Elsewhere: RCSB PDB 4GI2 · PDBe 4GI2 · UniProt C5AP81

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