MolNFT v1 · #142339 · protein
Crystal structure of CYP90B1 in complex with 1,6-hexandiol
6A18 · Cytochrome P450 90B1: “Crystal structure of CYP90B1 in complex with 1,6-hexandiol”. X-ray diffraction, 2 ligands (HEM, CL), 4 pockets (best druggability 0.85). MolNFT v1 #142339 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 6A18
- Type
- protein
- Length
- 439 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cytochrome P450 90B1
- EC
- 1.14.-.-
- UniProt
- O64989
- Ligands
- HEM, CL
- Pockets
- 4 · best druggability 0.85
Structure
x-ray diffraction · 1 distinct chain · 52% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cytochrome P450 90B1 (EC 1.14.-.-) | protein | 439 | 52% helix, 12% strand | O64989 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- CL · Chloride ion · ion · chains A
- GOL · Glycerol · additive · 2 copies · chains A
- HEZ · Hexane-1,6-diol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 978 | 0.85 | 0.85 | 93 | HEM, HEZ |
| 2 | 119 | 0.40 | 0.75 | 22 | empty |
| 3 | 66 | 0.30 | 0.74 | 14 | empty |
| 4 | 57 | 0.26 | 0.73 | 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 O64989
- Elsewhere: RCSB PDB 6A18 · PDBe 6A18 · UniProt O64989
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