MolNFT v1 · #115630 · protein
Compensation of the effect of isoleucine to alanine mutation by designed inhibition in the inha enzyme
5CPF · Enoyl-[acyl-carrier-protein] reductase [NADH]: “Compensation of the effect of isoleucine to alanine mutation by designed inhibition in the inha enzyme”. X-ray diffraction, 2 ligands (NAD, 53K), 9 pockets (best druggability 0.83).…
- PDB
- 5CPF
- 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
- P9WGR0
- Ligands
- NAD, 53K
- Pockets
- 9 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 267 | 43% helix, 16% strand | P9WGR0 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 4 copies · chains A, B, C, D
- 53K · 2-(2-methylphenoxy)-5-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]phenol · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 718 | 0.83 | 0.87 | 70 | NAD, 53K |
| 2 | 1163 | 0.83 | 0.84 | 62 | empty |
| 3 | 854 | 0.83 | 0.85 | 78 | 53K, NAD |
| 4 | 781 | 0.82 | 0.85 | 59 | NAD, 53K |
| 5 | 981 | 0.81 | 0.83 | 89 | NAD, 53K |
Interfaces
6 interfaces between chains.
- B–C · 1553 Ų buried · 18 hydrogen bonds · protein-protein
- A–D · 1546 Ų buried · 23 hydrogen bonds · protein-protein
- C–D · 1468 Ų buried · 17 hydrogen bonds · protein-protein
- A–B · 1413 Ų buried · 16 hydrogen bonds · protein-protein
- A–C · 653 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 5CPF · Compensation of the effect of isoleucine to alanine mutation by designed inhibition in… · the same entry in another collection · chain A against A, TM-score 1.00
- P9WGR0 · AlphaFold monomer V2.0 prediction for enoyl-[acyl-carrier-protein] reductase [NADH]… · a predicted model of the same protein · chain A 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 P9WGR0
- Elsewhere: RCSB PDB 5CPF · PDBe 5CPF · UniProt P9WGR0
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