MolNFT v1 · #102306 · protein
Crystal structure of mycobacterium tuberculosis inha in complex with inhibitor PT92
4OHU · Enoyl-[acyl-carrier-protein] reductase [NADH]: “Crystal structure of mycobacterium tuberculosis inha in complex with inhibitor PT92”. X-ray diffraction, 2 ligands (NAD, 2TK), 14 pockets (best druggability 0.84). MolNFT v1 #102306 on…
- PDB
- 4OHU
- Type
- protein
- Length
- 1,054 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, 2TK
- Pockets
- 14 · best druggability 0.84
Structure
x-ray diffraction · 4 distinct chains · 46% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 267 | 47% helix, 18% strand | P0A5Y6 |
| B | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 268 | 45% helix, 17% strand | P0A5Y6 |
| C | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 265 | 46% helix, 18% strand | P0A5Y6 |
| D | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 254 | 45% helix, 19% strand | P0A5Y6 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 4 copies · chains A, B, C, D
- 2TK · 2-(2-bromophenoxy)-5-hexylphenol · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1089 | 0.84 | 0.85 | 53 | empty |
| 2 | 836 | 0.83 | 0.85 | 69 | NAD, 2TK |
| 3 | 630 | 0.82 | 0.87 | 54 | NAD, 2TK |
| 4 | 583 | 0.81 | 0.86 | 51 | NAD, 2TK |
| 5 | 562 | 0.79 | 0.85 | 51 | NAD, 2TK |
Interfaces
6 interfaces between chains.
- A–D · 1554 Ų buried · 20 hydrogen bonds · protein-protein
- B–C · 1554 Ų buried · 22 hydrogen bonds · protein-protein
- A–C · 1452 Ų buried · 19 hydrogen bonds · protein-protein
- B–D · 1429 Ų buried · 18 hydrogen bonds · protein-protein
- A–B · 623 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 4OHU · Crystal structure of Mycobacterium tuberculosis InhA in complex with inhibitor PT92 · 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 4OHU · PDBe 4OHU · UniProt P0A5Y6
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