MolNFT v1 · #158830 · protein
Structure of human cytochrome P450 1A1 with 5-amino-N-(5-((4R,5R)-4- amino-5-fluoroazepan-1-yl)-1-methyl-1H-pyrazol-4-yl)-2-(2,6- DIFLUOROPHENYL)THIAZOLE-4-carboxamide)
6O5Y: “Structure of human cytochrome P450 1A1 with 5-amino-N-(5-((4R,5R)-4…”. X-ray diffraction, 3 ligands (HEM, KUV, NO3), 20 pockets (best druggability 0.88). MolNFT v1 #158830 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 6O5Y
- Type
- protein
- Length
- 1,860 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cytochrome P450 1A1
- EC
- 1.14.14.1
- UniProt
- P04798
- Ligands
- HEM, KUV, NO3
- Pockets
- 20 · best druggability 0.88
Structure
x-ray diffraction · 4 distinct chains · 52% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cytochrome P450 1A1 (EC 1.14.14.1) | protein | 464 | 53% helix, 10% strand | P04798 |
| B | Cytochrome P450 1A1 (EC 1.14.14.1) | protein | 470 | 52% helix, 9% strand | P04798 |
| C | Cytochrome P450 1A1 (EC 1.14.14.1) | protein | 468 | 51% helix, 10% strand | P04798 |
| D | Cytochrome P450 1A1 (EC 1.14.14.1) | protein | 458 | 51% helix, 10% strand | P04798 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 4 copies · chains A, B, C, D
- KUV · 5-amino-N-{5-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-1-methyl-1H-pyrazol-4-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide · ligand · chains A
- NO3 · Nitrate ion · ion · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 734 | 0.88 | 0.91 | 71 | HEM, KUV |
| 2 | 482 | 0.87 | 0.93 | 57 | HEM |
| 3 | 473 | 0.86 | 0.93 | 54 | HEM |
| 4 | 473 | 0.86 | 0.93 | 56 | HEM |
| 5 | 660 | 0.68 | 0.77 | 70 | empty |
Interfaces
3 interfaces between chains.
- A–B · 587 Ų buried · 4 hydrogen bonds · protein-protein
- A–C · 508 Ų buried · 9 hydrogen bonds · protein-protein
- A–D · 343 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 6O5Y · Structure of Human Cytochrome P450 1A1 with 5-amino-N-(5-((4R,5R)-4-amino-5-fluoroazepan-1… · the same entry in another collection · chain D against D, TM-score 1.00
- P04798 · AlphaFold monomer V2.0 prediction for cytochrome P450 1A1 (P04798) · a predicted model of the same protein · chain B 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 P04798
- Elsewhere: RCSB PDB 6O5Y · PDBe 6O5Y · UniProt P04798
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