Research workbench
Crystal structure of oxidized cprk in complex with O- chlorophenolacetic acid
Analyse Crystal structure of oxidized cprk in complex with O- chlorophenolacetic acid in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2H6B
- Type
- protein
- Length
- 474 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Chlorophenol reduction gene K
- UniProt
- Q18R04
- Ligands
- 3C4, SO4
- Pockets
- 8 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Chlorophenol reduction gene K | protein | 239 | 38% helix, 28% strand | Q18R04 |
| B | Chlorophenol reduction gene K | protein | 235 | 40% helix, 23% strand | Q18R04 |
Ligands and binding sites
- 3C4 · (3-chloro-4-hydroxyphenyl)acetic acid · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 70 | 0.74 | 0.98 | 16 | 3C4 |
| 2 | 75 | 0.73 | 0.97 | 18 | 3C4 |
| 3 | 347 | 0.68 | 0.82 | 43 | empty |
| 4 | 145 | 0.63 | 0.86 | 29 | empty |
| 5 | 245 | 0.53 | 0.76 | 33 | empty |
Interfaces
1 interface between chains.
- A–B · 3744 Ų buried · 38 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 2H6B · Crystal structure of oxidized CprK in complex with o-chlorophenolacetic 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 Q18R04
- Elsewhere: RCSB PDB 2H6B · PDBe 2H6B · UniProt Q18R04
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