Research workbench
Crystal structure of mycobacterium tuberculosis cytochrome P450 CYP121A1 in complex with triazole pyrazole inhibitor 14A
Analyse Crystal structure of mycobacterium tuberculosis cytochrome P450 CYP121A1 in… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6GEQ
- Type
- protein
- Length
- 395 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mycocyclosin synthase
- EC
- 1.14.21.9
- UniProt
- P9WPP6
- Ligands
- HEM, EW5, SO4
- Pockets
- 2 · best druggability 0.87
Structure
x-ray diffraction · 1 distinct chain · 51% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mycocyclosin synthase (EC 1.14.21.9) | protein | 395 | 51% helix, 10% strand | P9WPP6 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- EW5 · 1-phenyl-3-pyridin-4-yl-~{N}-(pyridin-4-ylmethyl) pyrazole-4-carboxamide · ligand · chains A
- SO4 · Sulfate ion · ion · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 856 | 0.87 | 0.89 | 75 | HEM, EW5, SO4 |
| 2 | 62 | 0.31 | 0.75 | 15 | empty |
Compared structures
- 6GEQ · Crystal structure of Mycobacterium tuberculosis cytochrome P450 CYP121A1 in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- P9WPP6 · AlphaFold monomer V2.0 prediction for mycocyclosin synthase (P9WPP6) · 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 P9WPP6
- Elsewhere: RCSB PDB 6GEQ · PDBe 6GEQ · UniProt P9WPP6
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