MolNFT v1 · #15490 · protein
Microsomal cytochrome P450 2C5/3LVDH complex with a dimethyl derivative of sulfaphenazole
1N6B: “Microsomal cytochrome P450 2C5/3LVDH complex with a dimethyl derivative of sulfaphenazole”. X-ray diffraction, 3 ligands (HEM, DMZ, SO4), 7 pockets (best druggability 0.88). MolNFT v1 #15490 on GenesisL1: 3D structure, binding sites…
- PDB
- 1N6B
- Type
- protein
- Length
- 462 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cytochrome P450 2C5
- EC
- 1.14.14.1
- UniProt
- P00179
- Ligands
- HEM, DMZ, SO4
- Pockets
- 7 · best druggability 0.88
Structure
x-ray diffraction · 1 distinct chain · 51% helix, 9% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cytochrome P450 2C5 (EC 1.14.14.1) | protein | 462 | 51% helix, 9% strand | P00179 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- DMZ · 4-methyl-N-methyl-N-(2-phenyl-2H-pyrazol-3-yl)benzenesulfonamide · ligand · chains A
- SO4 · Sulfate ion · ion · 2 copies · 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 578 | 0.88 | 0.93 | 59 | HEM, DMZ |
| 2 | 186 | 0.49 | 0.76 | 24 | empty |
| 3 | 65 | 0.46 | 0.83 | 13 | empty |
| 4 | 87 | 0.44 | 0.79 | 15 | empty |
| 5 | 80 | 0.42 | 0.79 | 12 | empty |
Compared structures
- 1N6B · Microsomal Cytochrome P450 2C5/3LVdH Complex with a dimethyl derivative of sulfaphenazole · the same entry in another collection · chain A against A, TM-score 1.00
- P00179 · AlphaFold monomer V2.0 prediction for cytochrome P450 2C5 (P00179) · a predicted model of the same protein · chain A against A, TM-score 0.95
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 P00179
- Elsewhere: RCSB PDB 1N6B · PDBe 1N6B · UniProt P00179
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