MolNFT v1 · #106837 · protein
Structure of the apo form of inha from mycobacterium tuberculosis
4TRM · Enoyl-[acyl-carrier-protein] reductase [NADH]: “Structure of the apo form of inha from mycobacterium tuberculosis”. X-ray diffraction, 20 pockets (best druggability 0.83). MolNFT v1 #106837 on GenesisL1: 3D structure, binding sites…
- PDB
- 4TRM
- Type
- protein
- Length
- 1,537 residues
- Chains
- 6
- 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
- Pockets
- 20 · best druggability 0.83
Structure
x-ray diffraction · 6 distinct chains · 46% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 256 | 46% helix, 16% strand | P9WGR0 |
| B | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 259 | 47% helix, 16% strand | P9WGR0 |
| C | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 256 | 46% helix, 17% strand | P9WGR0 |
| D | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 249 | 46% helix, 17% strand | P9WGR0 |
| E | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 266 | 46% helix, 17% strand | P9WGR0 |
| F | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 251 | 46% helix, 18% strand | P9WGR0 |
Ligands and binding sites
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1149 | 0.83 | 0.84 | 55 | empty |
| 2 | 564 | 0.77 | 0.83 | 52 | empty |
| 3 | 921 | 0.77 | 0.80 | 78 | empty |
| 4 | 575 | 0.68 | 0.77 | 47 | empty |
| 5 | 495 | 0.65 | 0.77 | 46 | empty |
Interfaces
10 interfaces between chains.
- E–F · 1563 Ų buried · 20 hydrogen bonds · protein-protein
- A–B · 1554 Ų buried · 19 hydrogen bonds · protein-protein
- C–D · 1549 Ų buried · 18 hydrogen bonds · protein-protein
- C–F · 1457 Ų buried · 13 hydrogen bonds · protein-protein
- D–E · 1454 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 4TRM · Structure of the apo form of InhA from Mycobacterium tuberculosis · the same entry in another collection · chain F against F, 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 D against A, TM-score 0.98
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 4TRM · PDBe 4TRM · UniProt P9WGR0
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