MolNFT v1 · #144936 · protein
Structure of cytochrome P450 4B1 (CYP4B1) complexed with the inhibitor HET0016
6C94: “Structure of cytochrome P450 4B1 (CYP4B1) complexed with the inhibitor HET0016”. X-ray diffraction, 2 ligands (HEM, V16), 6 pockets (best druggability 0.85). MolNFT v1 #144936 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 6C94
- Type
- protein
- Length
- 482 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cytochrome P450 4B1
- EC
- 1.14.14.1
- UniProt
- P15128
- Ligands
- HEM, V16
- Pockets
- 6 · best druggability 0.85
Structure
x-ray diffraction · 1 distinct chain · 56% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cytochrome P450 4B1 (EC 1.14.14.1) | protein | 482 | 56% helix, 10% strand | P15128 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- V16 · N-(4-butyl-2-methylphenyl)-N'-hydroxyimidoformamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 677 | 0.85 | 0.89 | 87 | HEM, V16 |
| 2 | 96 | 0.39 | 0.76 | 20 | empty |
| 3 | 76 | 0.39 | 0.78 | 14 | empty |
| 4 | 97 | 0.36 | 0.75 | 19 | empty |
| 5 | 71 | 0.34 | 0.76 | 15 | empty |
Modifications
Observed in the structure: 1 cofactor (heme attachment).
Compared structures
- 6C94 · Structure Of Cytochrome P450 4B1 (CYP4B1) Complexed with the Inhibitor HET0016 · the same entry in another collection · chain A against A, TM-score 1.00
- P15128 · AlphaFold monomer V2.0 prediction for cytochrome P450 4B1 (P15128) · a predicted model of the same protein · 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 P15128
- Elsewhere: RCSB PDB 6C94 · PDBe 6C94 · UniProt P15128
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