MolNFT v1 · #60590 · protein
4-chlorobenzoyl-CoA LIGASE/SYNTHETASE, bound to 4CBA-adenylate
3CW8 · 4-chlorobenzoyl CoA ligase: “4-chlorobenzoyl-CoA LIGASE/SYNTHETASE, bound to 4CBA-adenylate”. X-ray diffraction, 1 ligand (00A), 3 pockets (best druggability 0.73). MolNFT v1 #60590 on GenesisL1: 3D structure, binding sites and…
- PDB
- 3CW8
- Type
- protein
- Length
- 501 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
- Ligands
- 00A
- Pockets
- 3 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 33% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| X | 4-chlorobenzoyl CoA ligase (EC 6.2.1.33) | protein | 501 | 33% helix, 28% strand | — |
Ligands and binding sites
- 00A · 5'-O-[(S)-{[(4-chlorophenyl)carbonyl]oxy}(hydroxy)phosphoryl]adenosine · ligand · chains X
- EDO · 1,2-ethanediol · additive · 4 copies · chains X
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 857 | 0.73 | 0.78 | 89 | 00A |
| 2 | 57 | 0.71 | 0.97 | 15 | EDO |
| 3 | 60 | 0.30 | 0.75 | 18 | empty |
Compared structures
- 3CW8 · 4-Chlorobenzoyl-CoA Ligase/Synthetase, bound to 4CBA-Adenylate · 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 3CW8 · PDBe 3CW8
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