MolNFT v1 · #69518 · protein
Crystal structure of sterol 14ALPHA-demethylase (CYP51) from trypanosoma cruzi in complex with an inhibitor vnf ((4-(4- chlorophenyl)-N-[2-(1H-imidazol-1-yl)-1-PHENYLETHYL]BENZAMIDE)
3KSW · Sterol 14-alpha demethylase: “Crystal structure of sterol 14ALPHA-demethylase (CYP51) from trypanosoma cruzi in complex with an inhibitor…”. X-ray diffraction, 2 ligands (HEM, VNF), 7 pockets (best druggability 0.82). MolNFT v1…
- PDB
- 3KSW
- Type
- protein
- Length
- 444 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Sterol 14-alpha demethylase
- EC
- 1.14.13.70
- UniProt
- Q5I4E1
- Ligands
- HEM, VNF
- Pockets
- 7 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 47% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Sterol 14-alpha demethylase (EC 1.14.13.70) | protein | 444 | 47% helix, 12% strand | Q5I4E1 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- VNF · 4'-chloro-N-[(1R)-2-(1H-imidazol-1-yl)-1-phenylethyl]biphenyl-4-carboxamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 563 | 0.82 | 0.87 | 74 | HEM, VNF |
| 2 | 105 | 0.64 | 0.88 | 17 | empty |
| 3 | 66 | 0.60 | 0.90 | 18 | empty |
| 4 | 105 | 0.60 | 0.86 | 23 | empty |
| 5 | 136 | 0.55 | 0.82 | 24 | empty |
Compared structures
- 3KSW · Crystal structure of sterol 14alpha-demethylase (CYP51) from Trypanosoma cruzi in complex… · 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 Q5I4E1
- Elsewhere: RCSB PDB 3KSW · PDBe 3KSW · UniProt Q5I4E1
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