MolNFT v1 · #22442 · protein
4-chlorobenzoyl-CoA LIGASE/SYNTHETASE bound to 4-chlorobenzoate
1T5D · 4-chlorobenzoyl CoA ligase: “4-chlorobenzoyl-CoA LIGASE/SYNTHETASE bound to 4-chlorobenzoate”. X-ray diffraction, 2 ligands (174, CA), 3 pockets (best druggability 0.73). MolNFT v1 #22442 on GenesisL1: 3D structure, binding sites…
- PDB
- 1T5D
- Type
- protein
- Length
- 502 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 4-chlorobenzoyl CoA ligase
- EC
- 6.2.1.33
- UniProt
- Q8GN86
- Ligands
- 174, CA
- Pockets
- 3 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 32% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| X | 4-chlorobenzoyl CoA ligase (EC 6.2.1.33) | protein | 502 | 32% helix, 27% strand | Q8GN86 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1154 | 0.73 | 0.76 | 84 | 174 |
| 2 | 105 | 0.38 | 0.75 | 26 | empty |
| 3 | 58 | 0.31 | 0.75 | 16 | empty |
Compared structures
- 1T5D · 4-Chlorobenzoyl-CoA Ligase/Synthetase bound to 4-chlorobenzoate · 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
- Every structure of UniProt Q8GN86
- Elsewhere: RCSB PDB 1T5D · PDBe 1T5D · UniProt Q8GN86
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