MolNFT v1 · #105605 · protein
Mycobacterium tuberculosis inha bound to nitd-564
4R9R · Enoyl-[acyl-carrier-protein] reductase [NADH]: “Mycobacterium tuberculosis inha bound to nitd-564”. X-ray diffraction, 2 ligands (NAD, 3KX), 13 pockets (best druggability 0.84). MolNFT v1 #105605 on GenesisL1: 3D structure, binding…
- PDB
- 4R9R
- Type
- protein
- Length
- 1,068 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
- I6Y6N7
- Ligands
- NAD, 3KX
- Pockets
- 13 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 46% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C, E, G | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 267 | 46% helix, 17% strand | I6Y6N7 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 4 copies · chains A, C, E, G
- 3KX · 6-(cyclohexylmethyl)-4-hydroxy-3-phenylpyridin-2(1H)-one · ligand · 4 copies · chains A, C, E, G
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1161 | 0.84 | 0.85 | 55 | empty |
| 2 | 733 | 0.81 | 0.84 | 54 | NAD, 3KX |
| 3 | 762 | 0.80 | 0.83 | 54 | NAD, 3KX |
| 4 | 751 | 0.80 | 0.83 | 52 | NAD, 3KX |
| 5 | 741 | 0.80 | 0.83 | 59 | NAD, 3KX |
Interfaces
6 interfaces between chains.
- C–G · 1609 Ų buried · 20 hydrogen bonds · protein-protein
- A–E · 1587 Ų buried · 18 hydrogen bonds · protein-protein
- A–C · 1477 Ų buried · 18 hydrogen bonds · protein-protein
- E–G · 1457 Ų buried · 19 hydrogen bonds · protein-protein
- A–G · 728 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 4R9R · Mycobacterium tuberculosis InhA bound to NITD-564 · 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 I6Y6N7
- Elsewhere: RCSB PDB 4R9R · PDBe 4R9R · UniProt I6Y6N7
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