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Substrate and reaction specificity of mycobacterium tuberculosis cytochrome P450 CYP121
Analyse Substrate and reaction specificity of mycobacterium tuberculosis cytochrome… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4IPW
- 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
- HEM, 1G7, SO4, PO4
- Pockets
- 4 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 52% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cytochrome P450 121 (EC 1.14.-.-) | protein | 394 | 52% helix, 10% strand | P0A514 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- 1G7 · (3S,6S)-3-(3,4-dihydroxybenzyl)-6-(4-hydroxybenzyl)piperazine-2,5-dione · ligand · chains A
- SO4 · Sulfate ion · ion · 4 copies · chains A
- PO4 · Phosphate ion · ion · chains A
- GOL · Glycerol · additive · 5 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 909 | 0.86 | 0.88 | 88 | HEM, SO4, 1G7, GOL |
| 2 | 61 | 0.41 | 0.81 | 16 | GOL |
| 3 | 50 | 0.37 | 0.80 | 14 | empty |
| 4 | 58 | 0.28 | 0.74 | 15 | empty |
Compared structures
- 4IPW · Substrate and reaction specificity of Mycobacterium tuberculosis cytochrome P450 CYP121 · 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 4IPW · PDBe 4IPW · UniProt P0A514
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