MolNFT v1 · #166627 · protein
Clotrimazole bound complex of acanthamoeba castellanii CYP51
6UW2 · Obtusifoliol 14ALPHADEMETHYLASE: “Clotrimazole bound complex of acanthamoeba castellanii CYP51”. X-ray diffraction, 3 ligands (HEM, CL6, GAI), 20 pockets (best druggability 0.88). MolNFT v1 #166627 on GenesisL1: 3D structure…
- PDB
- 6UW2
- Type
- protein
- Length
- 2,685 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Obtusifoliol 14ALPHADEMETHYLASE
- UniProt
- L8GJB3
- Ligands
- HEM, CL6, GAI
- Pockets
- 20 · best druggability 0.88
Structure
x-ray diffraction · 5 distinct chains · 53% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Obtusifoliol 14ALPHADEMETHYLASE | protein | 449 | 53% helix, 11% strand | L8GJB3 |
| B, D | Obtusifoliol 14ALPHADEMETHYLASE | protein | 447 | 53% helix, 11% strand | L8GJB3 |
| C | Obtusifoliol 14ALPHADEMETHYLASE | protein | 446 | 53% helix, 10% strand | L8GJB3 |
| E | Obtusifoliol 14ALPHADEMETHYLASE | protein | 448 | 53% helix, 11% strand | L8GJB3 |
| F | Obtusifoliol 14ALPHADEMETHYLASE | protein | 448 | 54% helix, 10% strand | L8GJB3 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 6 copies · chains A, B, C, D, E, F
- CL6 · 1-[(2-chlorophenyl)(diphenyl)methyl]-1H-imidazole · ligand · 6 copies · chains A, B, C, D, E, F
- GAI · Guanidine · ligand · 3 copies · chains B, E, C, D, A, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 956 | 0.88 | 0.89 | 81 | HEM, CL6 |
| 2 | 786 | 0.88 | 0.90 | 78 | HEM, CL6 |
| 3 | 1114 | 0.87 | 0.88 | 78 | HEM, CL6 |
| 4 | 1086 | 0.87 | 0.88 | 79 | HEM, CL6 |
| 5 | 1144 | 0.87 | 0.88 | 75 | HEM, CL6 |
Interfaces
9 interfaces between chains.
- D–E · 685 Ų buried · 8 hydrogen bonds · protein-protein
- D–F · 682 Ų buried · 5 hydrogen bonds · protein-protein
- E–F · 614 Ų buried · 6 hydrogen bonds · protein-protein
- A–B · 577 Ų buried · 4 hydrogen bonds · protein-protein
- A–C · 571 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 6UW2 · Clotrimazole bound complex of Acanthamoeba castellanii CYP51 · the same entry in another collection · chain A 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 L8GJB3
- Elsewhere: RCSB PDB 6UW2 · PDBe 6UW2 · UniProt L8GJB3
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