MolNFT v1 · #183459 · protein
Mycobacterium tuberculosis cytochrome P450 CYP121 in complex with lead compound 21
7NQO · Mycocyclosin synthase: “Mycobacterium tuberculosis cytochrome P450 CYP121 in complex with lead compound 21”. X-ray diffraction, 4 ligands (HEC, ULZ, SO4), 2 pockets (best druggability 0.87). MolNFT v1 #183459 on GenesisL1: 3D…
- PDB
- 7NQO
- Type
- protein
- Length
- 394 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mycocyclosin synthase
- EC
- 1.14.19.70
- UniProt
- P9WPP7
- Ligands
- HEC, ULZ, SO4, CL
- Pockets
- 2 · best druggability 0.87
Structure
x-ray diffraction · 1 distinct chain · 52% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mycocyclosin synthase (EC 1.14.19.70) | protein | 394 | 52% helix, 10% strand | P9WPP7 |
Ligands and binding sites
- HEC · Heme C · ligand · chains A
- ULZ · 4-[4-[2-(5-bromanyl-1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine · ligand · chains A
- SO4 · Sulfate ion · ion · 9 copies · chains A
- CL · Chloride ion · ion · 2 copies · chains A
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · 2 copies · chains A
- DMS · Dimethyl sulfoxide · additive · 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 | 830 | 0.87 | 0.89 | 74 | HEC, ULZ |
| 2 | 58 | 0.28 | 0.74 | 15 | empty |
Compared structures
- 7NQO · Mycobacterium tuberculosis Cytochrome P450 CYP121 in complex with lead compound 21 · the same entry in another collection · chain A against A, TM-score 1.00
- P9WPP7 · AlphaFold monomer V2.0 prediction for mycocyclosin synthase (P9WPP7) · 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 P9WPP7
- Elsewhere: RCSB PDB 7NQO · PDBe 7NQO · UniProt P9WPP7
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