Research workbench
Crystal structure mycobacterium tuberculosis CYP121 in complex with inhibitor fragment 26A
Analyse Crystal structure mycobacterium tuberculosis CYP121 in complex with inhibitor… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5IBI
- Type
- protein
- Length
- 393 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cytochrome P450 121 CYP121
- EC
- 1.14.-.-
- UniProt
- A0A0T9WNE5
- Ligands
- 69U, HEM, SO4
- Pockets
- 3 · best druggability 0.87
Structure
x-ray diffraction · 1 distinct chain · 52% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cytochrome P450 121 CYP121 (EC 1.14.-.-) | protein | 393 | 52% helix, 10% strand | A0A0T9WNE5 |
Ligands and binding sites
- 69U · 4,4'-(5-{[(4-hydroxyphenyl)methyl]amino}-1H-pyrazole-3,4-diyl)diphenol · ligand · chains A
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- SO4 · Sulfate ion · ion · 3 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 898 | 0.87 | 0.89 | 78 | 69U, HEM |
| 2 | 50 | 0.38 | 0.81 | 17 | empty |
| 3 | 61 | 0.30 | 0.75 | 16 | empty |
Compared structures
- 5IBI · Crystal structure Mycobacterium tuberculosis CYP121 in complex with inhibitor fragment 26a · 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 A0A0T9WNE5
- Elsewhere: RCSB PDB 5IBI · PDBe 5IBI · UniProt A0A0T9WNE5
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