MolNFT v1 · #119595 · protein
Inha in complex with a DNA encoded library hit
5G0W · Enoyl-acyl carrier protein reductase: “Inha in complex with a DNA encoded library hit”. X-ray diffraction, 3 ligands (NAD, 9NU, MG), 13 pockets (best druggability 0.83). MolNFT v1 #119595 on GenesisL1: 3D structure, binding sites…
- PDB
- 5G0W
- Type
- protein
- Length
- 1,049 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-acyl carrier protein reductase
- EC
- 1.3.1.9
- UniProt
- M9TGV3
- Ligands
- NAD, 9NU, MG
- Pockets
- 13 · best druggability 0.83
Structure
x-ray diffraction · 3 distinct chains · 45% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Enoyl-acyl carrier protein reductase (EC 1.3.1.9) | protein | 268 | 46% helix, 17% strand | M9TGV3 |
| C | Enoyl-acyl carrier protein reductase (EC 1.3.1.9) | protein | 249 | 43% helix, 18% strand | M9TGV3 |
| D | Enoyl-acyl carrier protein reductase (EC 1.3.1.9) | protein | 264 | 45% helix, 17% strand | M9TGV3 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 4 copies · chains A, B, C, D
- 9NU · (2S,4S)-N-methyl-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-(pyrazol-1-ylmethyl)phenyl]carbonylamino]butanoyl]amino]-1-(phenylcarbonyl)pyrrolidine-2-carboxamide · ligand · 2 copies · chains B, C
- MG · Magnesium ion · metal · 3 copies · chains A, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1110 | 0.83 | 0.85 | 53 | empty |
| 2 | 568 | 0.79 | 0.85 | 50 | NAD, 9NU |
| 3 | 620 | 0.78 | 0.84 | 49 | NAD |
| 4 | 590 | 0.77 | 0.83 | 49 | NAD |
| 5 | 414 | 0.68 | 0.80 | 38 | NAD, 9NU |
Interfaces
6 interfaces between chains.
- B–D · 1588 Ų buried · 20 hydrogen bonds · protein-protein
- A–C · 1575 Ų buried · 20 hydrogen bonds · protein-protein
- B–C · 1506 Ų buried · 17 hydrogen bonds · protein-protein
- A–D · 1439 Ų buried · 16 hydrogen bonds · protein-protein
- A–B · 724 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 5G0W · InhA in complex with a DNA encoded library hit · 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 M9TGV3
- Elsewhere: RCSB PDB 5G0W · PDBe 5G0W · UniProt M9TGV3
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