MolNFT v1 · #49698 · protein

4-chlorobenzoyl-CoA LIGASE/SYNTHETASE, I303A mutation, bound to 3,4 dichlorobenzoate

2QW0 · 4-chlorobenzoate CoA ligase: “4-chlorobenzoyl-CoA LIGASE/SYNTHETASE, I303A mutation, bound to 3,4 dichlorobenzoate”. X-ray diffraction, 1 ligand (34Z), 5 pockets (best druggability 0.78). MolNFT v1 #49698 on GenesisL1: 3D structure…

PDB: 2QW0
Type: protein
Length: 498 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: 4-chlorobenzoate CoA ligase
EC: 6.2.1.33
Ligands: 34Z
Pockets: 5 · best druggability 0.78

Structure

x-ray diffraction · 1 distinct chain · 32% helix, 28% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
X	4-chlorobenzoate CoA ligase (EC 6.2.1.33)	protein	498	32% helix, 28% strand	—

Ligands and binding sites

34Z · 3,4-dichlorobenzoate · ligand · chains X

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	778	0.78	0.82	72	34Z
2	130	0.41	0.75	21	empty
3	55	0.40	0.81	17	empty
4	72	0.39	0.79	19	empty
5	51	0.32	0.78	12	empty

Compared structures

2QW0 · 4-Chlorobenzoyl-CoA Ligase/Synthetase, I303A mutation, bound to 3,4 Dichlorobenzoate · the same entry in another collection · chain X against X, 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
Elsewhere: RCSB PDB 2QW0 · PDBe 2QW0

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