MolNFT v1 · #129383 · protein
Inha (T2A mutant) complexed with 4-((5-amino-3-methyl-1H-pyrazol-1- YL)METHYL)-N-(2-chloro-4-FLUOROBENZYL)BENZAMIDE
5OIS · Enoyl-[acyl-carrier-protein] reductase [NADH]: “Inha (T2A mutant) complexed with 4-((5-amino-3-methyl-1H-pyrazol-1…”. X-ray diffraction, 2 ligands (9WK, NAD), 14 pockets (best druggability 0.84). MolNFT v1 #129383 on GenesisL1: 3D…
- PDB
- 5OIS
- Type
- protein
- Length
- 1,072 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
- P9WGR1
- Ligands
- 9WK, NAD
- Pockets
- 14 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 47% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B, D, F, H | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 268 | 47% helix, 17% strand | P9WGR1 |
Ligands and binding sites
- 9WK · 4-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[(2-chloranyl-4-fluoranyl-phenyl)methyl]benzamide · ligand · 4 copies · chains B, D, F, H
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 4 copies · chains B, D, F, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1121 | 0.84 | 0.85 | 55 | empty |
| 2 | 541 | 0.80 | 0.86 | 46 | 9WK, NAD |
| 3 | 583 | 0.80 | 0.85 | 47 | 9WK, NAD |
| 4 | 566 | 0.79 | 0.85 | 47 | 9WK, NAD |
| 5 | 533 | 0.79 | 0.85 | 46 | 9WK, NAD |
Interfaces
6 interfaces between chains.
- B–F · 1576 Ų buried · 20 hydrogen bonds · protein-protein
- D–H · 1568 Ų buried · 18 hydrogen bonds · protein-protein
- B–H · 1511 Ų buried · 18 hydrogen bonds · protein-protein
- D–F · 1497 Ų buried · 18 hydrogen bonds · protein-protein
- B–D · 704 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 5OIS · InhA (T2A mutant) complexed with 4-((5-Amino-3-methyl-1H-pyrazol-1-yl)methyl)-N-(2-chloro… · the same entry in another collection · chain B against B, TM-score 1.00
- P9WGR1 · AlphaFold monomer V2.0 prediction for enoyl-[acyl-carrier-protein] reductase [NADH]… · a predicted model of the same protein · chain B against A, TM-score 0.96
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 P9WGR1
- Elsewhere: RCSB PDB 5OIS · PDBe 5OIS · UniProt P9WGR1
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.