MolNFT v1 · #124311 · protein
Crystal structure of the aromatic sensor domain of mopr in complex with 3-chloro-phenol
5KBH: “Crystal structure of the aromatic sensor domain of mopr in complex with 3-chloro-phenol”. X-ray diffraction, 2 ligands (3CH, ZN), 6 pockets (best druggability 0.49). MolNFT v1 #124311 on GenesisL1: 3D structure, binding sites and…
- PDB
- 5KBH
- Type
- protein
- Length
- 403 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mopr
- UniProt
- Q43965
- Ligands
- 3CH, ZN
- Pockets
- 6 · best druggability 0.49
Structure
x-ray diffraction · 2 distinct chains · 49% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mopr | protein | 202 | 49% helix, 24% strand | Q43965 |
| B | Mopr | protein | 201 | 49% helix, 24% strand | Q43965 |
Ligands and binding sites
- 3CH · 3-chlorophenol · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 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, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 51 | 0.49 | 0.87 | 14 | empty |
| 2 | 82 | 0.40 | 0.78 | 13 | empty |
| 3 | 77 | 0.38 | 0.77 | 13 | empty |
| 4 | 73 | 0.36 | 0.77 | 15 | empty |
| 5 | 64 | 0.35 | 0.77 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 2420 Ų buried · 31 hydrogen bonds · protein-protein
Compared structures
- 5KBH · Crystal structure of the aromatic sensor domain of mopr in complex with 3-chloro-phenol · the same entry in another collection · chain A against A, TM-score 1.00
- Q43965 · AlphaFold monomer V2.0 prediction for phenol regulator mopr (Q43965) · a predicted model of the same protein · chain A against A, TM-score 0.92
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 Q43965
- Elsewhere: RCSB PDB 5KBH · PDBe 5KBH · UniProt Q43965
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