MolNFT v1 · #88087 · protein
Sterol 14-alpha demethylase (CYP51)FROM trypanosoma cruzi in complex with (S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl) ethyl 4-isopropylphenylcarbamate (lfs)
4CKA: “Sterol 14-alpha demethylase (CYP51)FROM trypanosoma cruzi in complex with…”. X-ray diffraction, 2 ligands (HEM, LFS), 5 pockets (best druggability 0.86). MolNFT v1 #88087 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4CKA
- Type
- protein
- Length
- 434 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
- Q7Z1V1
- Ligands
- HEM, LFS
- Pockets
- 5 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 50% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Sterol 14-alpha demethylase (EC 1.14.13.70) | protein | 434 | 50% helix, 10% strand | Q7Z1V1 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- LFS · (1S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 4-isopropylphenylcarbamate · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1025 | 0.86 | 0.86 | 83 | HEM, LFS |
| 2 | 237 | 0.53 | 0.76 | 29 | empty |
| 3 | 84 | 0.44 | 0.80 | 12 | empty |
| 4 | 67 | 0.35 | 0.77 | 16 | empty |
| 5 | 77 | 0.33 | 0.75 | 16 | empty |
Compared structures
- 4CKA · STEROL 14-ALPHA DEMETHYLASE (CYP51)FROM TRYPANOSOMA CRUZI IN COMPLEX WITH… · the same entry in another collection · chain A against A, TM-score 1.00
- Q7Z1V1 · AlphaFold monomer V2.0 prediction for sterol 14-alpha demethylase (Q7Z1V1) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 Q7Z1V1
- Elsewhere: RCSB PDB 4CKA · PDBe 4CKA · UniProt Q7Z1V1
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