Research workbench
Crystal structure of mycobacterium tuberculosis CYP121 in complex with 4-(1H-1,2,4-triazol-1-YL)QUINOLIN-6-amine
Analyse Crystal structure of mycobacterium tuberculosis CYP121 in complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4G1X
- Type
- protein
- Length
- 394 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cytochrome P450 121
- EC
- 1.14.-.-
- UniProt
- P0A514
- Ligands
- TQU, HEM, SO4
- Pockets
- 3 · best druggability 0.87
Structure
x-ray diffraction · 1 distinct chain · 51% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cytochrome P450 121 (EC 1.14.-.-) | protein | 394 | 51% helix, 10% strand | P0A514 |
Ligands and binding sites
- TQU · 4-(1H-1,2,4-triazol-1-yl)quinolin-6-amine · ligand · 2 copies · chains A
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- SO4 · Sulfate ion · ion · 3 copies · chains A
- DMS · Dimethyl sulfoxide · additive · 4 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 897 | 0.87 | 0.88 | 75 | HEM, TQU |
| 2 | 72 | 0.53 | 0.86 | 22 | empty |
| 3 | 61 | 0.29 | 0.74 | 16 | empty |
Compared structures
- 4G1X · Crystal structure of Mycobacterium tuberculosis CYP121 in complex with… · 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 P0A514
- Elsewhere: RCSB PDB 4G1X · PDBe 4G1X · UniProt P0A514
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