Research workbench
Inha in complex with a DNA encoded library hit
Analyse Inha in complex with a DNA encoded library hit in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5G0U
- Type
- protein
- Length
- 1,048 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
- NAD, 9CV
- Pockets
- 13 · best druggability 0.83
Structure
x-ray diffraction · 4 distinct chains · 45% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 268 | 46% helix, 17% strand | P9WGR1 |
| B | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 267 | 46% helix, 17% strand | P9WGR1 |
| C | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 249 | 43% helix, 18% strand | P9WGR1 |
| D | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 264 | 45% helix, 17% strand | P9WGR1 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 4 copies · chains A, B, C, D
- 9CV · 5-[(4-fluoranyl-3-phenoxy-phenyl)methylamino]-~{N}-methyl-6-[(1-pyridin-2-ylpiperidin-4-yl) amino]pyridine-3-carboxamide · ligand · 2 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 | 1163 | 0.83 | 0.85 | 54 | empty |
| 2 | 601 | 0.79 | 0.84 | 48 | NAD, 9CV |
| 3 | 557 | 0.78 | 0.84 | 46 | NAD |
| 4 | 580 | 0.77 | 0.83 | 52 | NAD, 9CV |
| 5 | 463 | 0.70 | 0.81 | 40 | NAD |
Interfaces
6 interfaces between chains.
- B–D · 1580 Ų buried · 20 hydrogen bonds · protein-protein
- A–C · 1577 Ų buried · 20 hydrogen bonds · protein-protein
- A–D · 1510 Ų buried · 17 hydrogen bonds · protein-protein
- B–C · 1505 Ų buried · 17 hydrogen bonds · protein-protein
- A–B · 741 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- P9WGR1 · AlphaFold monomer V2.0 prediction for enoyl-[acyl-carrier-protein] reductase [NADH]… · a predicted model of the same protein · chain C against A, TM-score 0.99
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 5G0U · PDBe 5G0U · UniProt P9WGR1
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