Research workbench
Crystal structure of mycobacterium tuberculosis CYP126A1 in complex with imidazole
Analyse Crystal structure of mycobacterium tuberculosis CYP126A1 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
- 5LIE
- Type
- protein
- Length
- 776 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative cytochrome P450 126
- EC
- 1.14.-.-
- UniProt
- P9WPN8
- Ligands
- HEM
- Pockets
- 9 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 48% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Putative cytochrome P450 126 (EC 1.14.-.-) | protein | 379 | 50% helix, 10% strand | P9WPN8 |
| B | Putative cytochrome P450 126 (EC 1.14.-.-) | protein | 397 | 46% helix, 11% strand | P9WPN8 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- IMD · Imidazole · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1084 | 0.86 | 0.87 | 113 | HEM, IMD |
| 2 | 388 | 0.85 | 0.93 | 47 | HEM |
| 3 | 466 | 0.80 | 0.88 | 51 | empty |
| 4 | 95 | 0.49 | 0.82 | 20 | empty |
| 5 | 96 | 0.49 | 0.82 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 1611 Ų buried · 21 hydrogen bonds · protein-protein
Compared structures
- 5LIE · Crystal structure of Mycobacterium tuberculosis CYP126A1 in complex with imidazole · the same entry in another collection · chain A against A, TM-score 1.00
- P9WPN8 · AlphaFold monomer V2.0 prediction for putative cytochrome P450 126 (P9WPN8) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 P9WPN8
- Elsewhere: RCSB PDB 5LIE · PDBe 5LIE · UniProt P9WPN8
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