MolNFT v1 · #171142 · protein
Crystal structure of M. tuberculosis inha inhibited by SKTS1
6YUU · Enoyl-[acyl-carrier-protein] reductase [NADH]: “Crystal structure of M. tuberculosis inha inhibited by SKTS1”. X-ray diffraction, 4 ligands (NAD, F9T, NA), 2 pockets (best druggability 0.82). MolNFT v1 #171142 on GenesisL1: 3D…
- PDB
- 6YUU
- Type
- protein
- Length
- 268 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-[acyl-carrier-protein] reductase [NADH]
- EC
- 1.3.1.9
- UniProt
- P9WGR0
- Ligands
- NAD, F9T, NA, CL
- Pockets
- 2 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 47% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 268 | 47% helix, 16% strand | P9WGR0 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · chains A
- F9T · 6-[4-(4-hexyl-2-oxidanyl-phenoxy)phenoxy]pyridin-2-ol · ligand · chains A
- NA · Sodium ion · metal · chains A
- CL · Chloride ion · ion · 5 copies · 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 | 594 | 0.82 | 0.87 | 56 | NAD, F9T |
| 2 | 95 | 0.44 | 0.79 | 16 | empty |
Compared structures
- 6YUU · Crystal structure of M. tuberculosis InhA inhibited by SKTS1 · the same entry in another collection · chain A against A, TM-score 1.00
- P9WGR0 · AlphaFold monomer V2.0 prediction for enoyl-[acyl-carrier-protein] reductase [NADH]… · a predicted model of the same protein · chain A against A, TM-score 0.97
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 P9WGR0
- Elsewhere: RCSB PDB 6YUU · PDBe 6YUU · UniProt P9WGR0
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