MolNFT v1 · #53685 · protein
Crystal structure of M. tuberculosis inha inhibited by PT70
2X23 · Enoyl-[acyl-carrier-protein] reductase [NADH]: “Crystal structure of M. tuberculosis inha inhibited by PT70”. X-ray diffraction, 2 ligands (NAD, TCU), 8 pockets (best druggability 0.88). MolNFT v1 #53685 on GenesisL1: 3D structure…
- PDB
- 2X23
- Type
- protein
- Length
- 1,072 residues
- Chains
- 4
- 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
- P0A5Y6
- Ligands
- NAD, TCU
- Pockets
- 8 · best druggability 0.88
Structure
x-ray diffraction · 1 distinct chain · 48% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, E, G | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 268 | 48% helix, 18% strand | P0A5Y6 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 4 copies · chains A, B, E, G
- TCU · 5-hexyl-2-(2-methylphenoxy)phenol · ligand · 4 copies · chains A, B, E, G
- DMS · Dimethyl sulfoxide · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1164 | 0.88 | 0.89 | 110 | NAD, TCU |
| 2 | 590 | 0.85 | 0.90 | 56 | NAD, TCU |
| 3 | 622 | 0.84 | 0.89 | 60 | NAD, TCU |
| 4 | 1130 | 0.82 | 0.84 | 56 | empty |
| 5 | 74 | 0.36 | 0.77 | 22 | empty |
Interfaces
6 interfaces between chains.
- A–B · 1589 Ų buried · 24 hydrogen bonds · protein-protein
- E–G · 1567 Ų buried · 21 hydrogen bonds · protein-protein
- A–G · 1489 Ų buried · 19 hydrogen bonds · protein-protein
- B–E · 1487 Ų buried · 18 hydrogen bonds · protein-protein
- A–E · 628 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 2X23 · crystal structure of M. tuberculosis InhA inhibited by PT70 · 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 P0A5Y6
- Elsewhere: RCSB PDB 2X23 · PDBe 2X23 · UniProt P0A5Y6
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