MolNFT v1 · #16180 · protein
Microsomal cytochrome P450 2C5/3LVDH complex with diclofenac
1NR6: “Microsomal cytochrome P450 2C5/3LVDH complex with diclofenac”. X-ray diffraction, 3 ligands (HEM, DIF, SO4), 6 pockets (best druggability 0.86). MolNFT v1 #16180 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1NR6
- 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, DIF, SO4
- Pockets
- 6 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 52% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cytochrome P450 2C5 (EC 1.14.14.1) | protein | 462 | 52% helix, 10% strand | P00179 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- DIF · 2-[2,6-dichlorophenyl)amino]benzeneacetic acid · 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
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 685 | 0.86 | 0.90 | 76 | HEM, DIF |
| 2 | 183 | 0.50 | 0.77 | 30 | empty |
| 3 | 87 | 0.40 | 0.77 | 17 | empty |
| 4 | 59 | 0.29 | 0.74 | 19 | empty |
| 5 | 58 | 0.28 | 0.74 | 14 | empty |
Compared structures
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 1NR6 · PDBe 1NR6 · UniProt P00179
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