MolNFT v1 · #93042 · protein
Structure of human microsomal cytochrome P450 (cyp) 2C19
4GQS · Cytochrome P450 2C19: “Structure of human microsomal cytochrome P450 (cyp) 2C19”. X-ray diffraction, 2 ligands (HEM, 0XV), 20 pockets (best druggability 0.88). MolNFT v1 #93042 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 4GQS
- Type
- protein
- Length
- 1,834 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cytochrome P450 2C19
- EC
- 1.14.13.-, 1.14.13.80, 1.14.13.48, 1.14.13.49
- UniProt
- P33261
- Ligands
- HEM, 0XV
- Pockets
- 20 · best druggability 0.88
Structure
x-ray diffraction · 4 distinct chains · 52% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cytochrome P450 2C19 (EC 1.14.13.-, 1.14.13.80, 1.14.13.48, 1.14.13.49) | protein | 464 | 52% helix, 8% strand | P33261 |
| B | Cytochrome P450 2C19 (EC 1.14.13.-, 1.14.13.80, 1.14.13.48, 1.14.13.49) | protein | 456 | 51% helix, 9% strand | P33261 |
| C | Cytochrome P450 2C19 (EC 1.14.13.-, 1.14.13.80, 1.14.13.48, 1.14.13.49) | protein | 462 | 52% helix, 8% strand | P33261 |
| D | Cytochrome P450 2C19 (EC 1.14.13.-, 1.14.13.80, 1.14.13.48, 1.14.13.49) | protein | 452 | 52% helix, 8% strand | P33261 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 4 copies · chains A, B, C, D
- 0XV · (4-hydroxy-3,5-dimethylphenyl)(2-methyl-1-benzofuran-3-yl)methanone · ligand · 4 copies · chains A, B, C, D
- GOL · Glycerol · additive · 3 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 12 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1047 | 0.88 | 0.89 | 108 | HEM, 0XV, GOL |
| 2 | 950 | 0.88 | 0.89 | 97 | HEM, 0XV |
| 3 | 1147 | 0.87 | 0.88 | 119 | HEM, 0XV |
| 4 | 862 | 0.87 | 0.89 | 80 | HEM, 0XV |
| 5 | 251 | 0.80 | 0.92 | 27 | empty |
Interfaces
4 interfaces between chains.
- A–B · 765 Ų buried · 9 hydrogen bonds · protein-protein
- A–C · 372 Ų buried · 1 hydrogen bond · protein-protein
- C–D · 49 Ų buried · 0 hydrogen bonds · protein-protein
- A–D · 19 Ų buried · 0 hydrogen bonds · protein-protein
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 P33261
- Elsewhere: RCSB PDB 4GQS · PDBe 4GQS · UniProt P33261
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