MolNFT v1 · #156397 · protein
The crystal structure of benzoate coenzyme a ligase double mutant (H333A/I334A) in complex with 2-chloro-1,3-thiazole-5-carboxylate-AMP
6M2U · Benzoate-coenzyme a ligase: “The crystal structure of benzoate coenzyme a ligase double mutant (H333A/I334A) in complex with…”. X-ray diffraction, 2 ligands (AMP, F0O), 6 pockets (best druggability 0.90). MolNFT v1 #156397 on…
- PDB
- 6M2U
- Type
- protein
- Length
- 1,036 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Benzoate-coenzyme a ligase
- UniProt
- Q93TK0
- Ligands
- AMP, F0O
- Pockets
- 6 · best druggability 0.90
Structure
x-ray diffraction · 1 distinct chain · 30% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Benzoate-coenzyme a ligase | protein | 518 | 30% helix, 26% strand | Q93TK0 |
Ligands and binding sites
- AMP · Adenosine monophosphate · ligand · 2 copies · chains A, B
- F0O · 2-chloranyl-1,3-thiazole-5-carboxylic acid · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1166 | 0.90 | 0.92 | 183 | AMP, F0O |
| 2 | 287 | 0.61 | 0.79 | 38 | empty |
| 3 | 237 | 0.59 | 0.80 | 37 | empty |
| 4 | 150 | 0.52 | 0.80 | 21 | empty |
| 5 | 128 | 0.41 | 0.75 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 1564 Ų buried · 19 hydrogen bonds · protein-protein
Compared structures
- 6M2U · The crystal structure of benzoate coenzyme A ligase double mutant (H333A/I334A) in… · 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 6M2U · PDBe 6M2U · UniProt Q93TK0
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