MolNFT v1 · #119591 · protein
Inha in complex with a DNA encoded library hit
5G0S · Enoyl-[acyl-carrier-protein] reductase [NADH]: “Inha in complex with a DNA encoded library hit”. X-ray diffraction, 2 ligands (NAD, EEH), 14 pockets (best druggability 0.82). MolNFT v1 #119591 on GenesisL1: 3D structure, binding…
- PDB
- 5G0S
- Type
- protein
- Length
- 1,043 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, EEH
- Pockets
- 14 · best druggability 0.82
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 | 260 | 44% helix, 17% strand | P9WGR1 |
| B | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 267 | 47% helix, 17% strand | P9WGR1 |
| C | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 253 | 45% helix, 18% strand | P9WGR1 |
| D | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 263 | 45% helix, 17% strand | P9WGR1 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 4 copies · chains A, B, C, D
- EEH · N-[4-[2-[(2S)-4-[2-(methylamino)-2-oxidanylidene-ethyl]-3-oxidanylidene-2-(phenylmethyl)piperazin-1-yl]-2-oxidanylidene-ethyl]cyclohexyl]-2-(3-methyl-1-benzothiophen-2-yl)ethanamide · ligand · 2 copies · chains B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1166 | 0.82 | 0.84 | 54 | empty |
| 2 | 670 | 0.78 | 0.82 | 57 | NAD, EEH |
| 3 | 678 | 0.76 | 0.81 | 56 | NAD |
| 4 | 518 | 0.70 | 0.79 | 45 | NAD, EEH |
| 5 | 548 | 0.70 | 0.79 | 45 | NAD |
Interfaces
6 interfaces between chains.
- B–D · 1586 Ų buried · 19 hydrogen bonds · protein-protein
- A–C · 1577 Ų buried · 19 hydrogen bonds · protein-protein
- B–C · 1503 Ų buried · 19 hydrogen bonds · protein-protein
- A–D · 1452 Ų buried · 18 hydrogen bonds · protein-protein
- C–D · 724 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
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 5G0S · PDBe 5G0S · UniProt P9WGR1
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