MolNFT v1 · #88230 · protein
Crystal structure of trypanosoma cruzi CYP51 bound to the sulfonamide derivative of the 4-aminopyridyl-based inhibitor
4COH · Sterol 14-alpha demethylase: “Crystal structure of trypanosoma cruzi CYP51 bound to the sulfonamide derivative of the 4-aminopyridyl-based…”. X-ray diffraction, 2 ligands (HEM, T9H), 8 pockets (best druggability 0.86). MolNFT v1…
- PDB
- 4COH
- Type
- protein
- Length
- 887 residues
- Chains
- 2
- 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, T9H
- Pockets
- 8 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 53% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Sterol 14-alpha demethylase (EC 1.14.13.70) | protein | 442 | 53% helix, 12% strand | Q5I4E1 |
| B | Sterol 14-alpha demethylase (EC 1.14.13.70) | protein | 445 | 53% helix, 12% strand | Q5I4E1 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- T9H · 2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1164 | 0.86 | 0.87 | 94 | HEM, T9H |
| 2 | 1178 | 0.85 | 0.86 | 93 | HEM, T9H |
| 3 | 1010 | 0.83 | 0.84 | 98 | empty |
| 4 | 52 | 0.42 | 0.83 | 11 | empty |
| 5 | 61 | 0.32 | 0.76 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 553 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 4COH · Crystal structure of Trypanosoma cruzi CYP51 bound to the sulfonamide derivative of the… · 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 4COH · PDBe 4COH · UniProt Q5I4E1
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