MolNFT v1 · #115626 · protein
The effect of isoleucine to alanine mutation on inha enzyme crystallization pattern and inhibition by ligand PT70 (tcu)
5CPB · Enoyl-[acyl-carrier-protein] reductase [NADH]: “The effect of isoleucine to alanine mutation on inha enzyme crystallization pattern and inhibition by ligand…”. X-ray diffraction, 1 ligand (NAD), 18 pockets (best druggability 0.83).…
- PDB
- 5CPB
- Type
- protein
- Length
- 1,575 residues
- Chains
- 6
- 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
- Pockets
- 18 · best druggability 0.83
Structure
x-ray diffraction · 4 distinct chains · 45% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C, D | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 268 | 47% helix, 16% strand | M9TGV3 |
| B | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 246 | 43% helix, 18% strand | M9TGV3 |
| E | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 260 | 45% helix, 17% strand | M9TGV3 |
| F | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 265 | 44% helix, 17% strand | M9TGV3 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 6 copies · chains A, B, C, D, E, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
18 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1136 | 0.83 | 0.85 | 57 | empty |
| 2 | 952 | 0.80 | 0.82 | 74 | NAD |
| 3 | 881 | 0.79 | 0.82 | 64 | NAD |
| 4 | 981 | 0.79 | 0.81 | 72 | NAD |
| 5 | 690 | 0.78 | 0.82 | 63 | NAD |
Interfaces
9 interfaces between chains.
- E–F · 1559 Ų buried · 23 hydrogen bonds · protein-protein
- A–B · 1549 Ų buried · 20 hydrogen bonds · protein-protein
- C–D · 1508 Ų buried · 21 hydrogen bonds · protein-protein
- A–E · 1487 Ų buried · 19 hydrogen bonds · protein-protein
- B–F · 1449 Ų buried · 16 hydrogen bonds · protein-protein
Compared structures
- 5CPB · 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 5CPB · PDBe 5CPB · UniProt M9TGV3
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