MolNFT v1 · #106001 · protein

Crystal structure of a benzoate coenzyme a ligase with 2-fluoro benzoic acid

4RM2 · Benzoate-coenzyme a ligase: “Crystal structure of a benzoate coenzyme a ligase with 2-fluoro benzoic acid”. X-ray diffraction, 1 ligand (3U4), 9 pockets (best druggability 0.86). MolNFT v1 #106001 on GenesisL1: 3D structure, binding…

PDB: 4RM2
Type: protein
Length: 1,035 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Benzoate-coenzyme a ligase
UniProt: Q93TK0
Ligands: 3U4
Pockets: 9 · best druggability 0.86

Structure

x-ray diffraction · 2 distinct chains · 30% helix, 26% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Benzoate-coenzyme a ligase	protein	516	30% helix, 26% strand	Q93TK0
B	Benzoate-coenzyme a ligase	protein	519	30% helix, 26% strand	Q93TK0

Ligands and binding sites

3U4 · 2-fluorobenzoic acid · ligand · 3 copies · chains A, B

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

Pockets

9 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	464	0.86	0.93	77	3U4
2	394	0.84	0.93	67	3U4
3	300	0.66	0.81	36	empty
4	321	0.64	0.80	37	empty
5	215	0.59	0.80	37	empty

Interfaces

1 interface between chains.

A–B · 1547 Å² buried · 18 hydrogen bonds · protein-protein

Compared structures

4RM2 · Crystal structure of a benzoate coenzyme A ligase with 2-Fluoro benzoic acid · 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 Q93TK0
Elsewhere: RCSB PDB 4RM2 · PDBe 4RM2 · UniProt Q93TK0

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