MolNFT v1 · #160066 · protein
Crystal structure of mycobacterium tuberculosis kasa in complex with jfx
6P9L · 3-oxoacyl-[acyl-carrier-protein] synthase 1: “Crystal structure of mycobacterium tuberculosis kasa in complex with jfx”. X-ray diffraction, 2 ligands (JFX, NA), 2 pockets (best druggability 0.63). MolNFT v1 #160066 on GenesisL1: 3D…
- PDB
- 6P9L
- Type
- protein
- Length
- 414 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-oxoacyl-[acyl-carrier-protein] synthase 1
- EC
- 2.3.1.41
- UniProt
- P9WQD9
- Ligands
- JFX, NA
- Pockets
- 2 · best druggability 0.63
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3-oxoacyl-[acyl-carrier-protein] synthase 1 (EC 2.3.1.41) | protein | 414 | 38% helix, 21% strand | P9WQD9 |
Ligands and binding sites
- JFX · 4-fluoro-N-(3-methyl-1H-indazol-5-yl)butane-1-sulfonamide · ligand · chains A
- NA · Sodium ion · metal · chains A
- IPA · Isopropyl alcohol · additive · 5 copies · chains A
- GOL · Glycerol · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 110 | 0.63 | 0.88 | 30 | IPA |
| 2 | 188 | 0.54 | 0.79 | 27 | JFX, IPA |
Compared structures
- 6P9L · Crystal structure of Mycobacterium tuberculosis KasA in complex with JFX · the same entry in another collection · chain A against A, TM-score 1.00
- P9WQD9 · AlphaFold monomer V2.0 prediction for 3-oxoacyl-[acyl-carrier- protein] synthase 1… · 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 P9WQD9
- Elsewhere: RCSB PDB 6P9L · PDBe 6P9L · UniProt P9WQD9
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