Research workbench
Crystal structure of P450 2B4 F297A mutant in complex with anti- platelet drug clopidogrel
Analyse Crystal structure of P450 2B4 F297A mutant in complex with anti- platelet drug… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4H1N
- Type
- protein
- Length
- 459 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cytochrome P450 2B4
- EC
- 1.14.14.1
- UniProt
- P00178
- Ligands
- CM5, HEM, CGE, SO4
- Pockets
- 7 · best druggability 0.88
Structure
x-ray diffraction · 1 distinct chain · 53% helix, 9% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cytochrome P450 2B4 (EC 1.14.14.1) | protein | 459 | 53% helix, 9% strand | P00178 |
Ligands and binding sites
- CM5 · 5-cyclohexyl-1-pentyl-beta-D-maltoside · ligand · 3 copies · chains A
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- CGE · Clopidogrel · ligand · chains A
- SO4 · Sulfate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 586 | 0.88 | 0.93 | 60 | HEM, CGE |
| 2 | 90 | 0.70 | 0.92 | 16 | empty |
| 3 | 109 | 0.51 | 0.82 | 19 | empty |
| 4 | 182 | 0.47 | 0.75 | 33 | empty |
| 5 | 68 | 0.40 | 0.79 | 12 | CM5 |
Compared structures
- 4H1N · Crystal Structure of P450 2B4 F297A Mutant in Complex with Anti-platelet Drug Clopidogrel · the same entry in another collection · chain A against A, TM-score 1.00
- P00178 · AlphaFold monomer V2.0 prediction for cytochrome P450 2B4 (P00178) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P00178
- Elsewhere: RCSB PDB 4H1N · PDBe 4H1N · UniProt P00178
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