MolNFT v1 · #115623 · protein
The effect of isoleucine to alanine mutation on inha enzyme crystallization pattern and substrate binding loop conformation and flexibility
5CP8 · Enoyl-[acyl-carrier-protein] reductase [NADH]: “The effect of isoleucine to alanine mutation on inha enzyme crystallization pattern and substrate binding…”. X-ray diffraction, 3 ligands (NAD, TCU, ETE), 2 pockets (best druggability…
- PDB
- 5CP8
- Type
- protein
- Length
- 267 residues
- Chains
- 1
- 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
- M9TGV3
- Ligands
- NAD, TCU, ETE
- Pockets
- 2 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 47% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 267 | 47% helix, 16% strand | M9TGV3 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · chains A
- TCU · 5-hexyl-2-(2-methylphenoxy)phenol · ligand · chains A
- ETE · 2-{2-[2-2-(methoxy-ethoxy)-ethoxy]-ethoxy}-ethanol · ligand · chains A
- EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 642 | 0.82 | 0.86 | 53 | NAD, TCU |
| 2 | 67 | 0.32 | 0.75 | 14 | empty |
Compared structures
- 5CP8 · The effect of isoleucine to alanine mutation on InhA enzyme crystallization pattern and… · 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 5CP8 · PDBe 5CP8 · UniProt M9TGV3
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