Research workbench
Crystal structure of M. tuberculosis inha inhibited by PT70
Analyse Crystal structure of M. tuberculosis inha inhibited by PT70 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2X22
- Type
- protein
- Length
- 536 residues
- Chains
- 2
- 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
- 4 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 47% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 268 | 47% helix, 17% strand | P0A5Y6 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
- TCU · 5-hexyl-2-(2-methylphenoxy)phenol · ligand · 2 copies · chains A, B
- DMS · Dimethyl sulfoxide · additive · 2 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 746 | 0.81 | 0.84 | 65 | NAD, TCU |
| 2 | 936 | 0.80 | 0.82 | 84 | NAD, TCU |
| 3 | 59 | 0.29 | 0.74 | 17 | empty |
| 4 | 56 | 0.27 | 0.74 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 1492 Ų buried · 20 hydrogen bonds · protein-protein
Compared structures
- 2X22 · 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 2X22 · PDBe 2X22 · UniProt P0A5Y6
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