MolNFT v1 · #164524 · protein
Crystal structure of CYP124 in complex with inhibitor carbethoxyhexyl imidazole
6T0K: “Crystal structure of CYP124 in complex with inhibitor carbethoxyhexyl imidazole”. X-ray diffraction, 4 ligands (HEM, M65, MG), 5 pockets (best druggability 0.89). MolNFT v1 #164524 on GenesisL1: 3D structure, binding sites and…
- PDB
- 6T0K
- Type
- protein
- Length
- 430 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- CYP124 in complex with inhibitor carbethoxyhexyl imidazole
- UniProt
- P9WPP3
- Ligands
- HEM, M65, MG, CL
- Pockets
- 5 · best druggability 0.89
Structure
x-ray diffraction · 1 distinct chain · 49% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | CYP124 in complex with inhibitor carbethoxyhexyl imidazole | protein | 430 | 49% helix, 11% strand | P9WPP3 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- M65 · ethyl 7-imidazol-1-ylheptanoate · ligand · chains A
- MG · Magnesium ion · metal · 2 copies · chains A
- CL · Chloride ion · ion · chains A
- GOL · Glycerol · additive · 4 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 637 | 0.89 | 0.94 | 73 | HEM, M65, GOL |
| 2 | 173 | 0.71 | 0.89 | 33 | GOL, CL |
| 3 | 61 | 0.48 | 0.84 | 17 | empty |
| 4 | 62 | 0.30 | 0.75 | 17 | empty |
| 5 | 60 | 0.30 | 0.75 | 13 | empty |
Compared structures
- 6T0K · Crystal structure of CYP124 in complex with inhibitor carbethoxyhexyl imidazole · the same entry in another collection · chain A against A, TM-score 1.00
- P9WPP3 · AlphaFold monomer V2.0 prediction for methyl-branched lipid omega- hydroxylase (P9WPP3) · a predicted model of the same protein · chain A against A, TM-score 0.97
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 P9WPP3
- Elsewhere: RCSB PDB 6T0K · PDBe 6T0K · UniProt P9WPP3
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