MolNFT v1 · #108851 · protein
Crystal structure of 3-ketoacyl-(acyl-carrier-protein) reductase (fabg) (G141A) from vibrio cholerae in complex with NADPH
4WK6 · 3-oxoacyl-[acyl-carrier protein] reductase: “Crystal structure of 3-ketoacyl-(acyl-carrier-protein) reductase (fabg) (G141A) from vibrio cholerae in…”. X-ray diffraction, 1 ligand (NDP), 10 pockets (best druggability 0.74). MolNFT…
- PDB
- 4WK6
- Type
- protein
- Length
- 953 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-oxoacyl-[acyl-carrier protein] reductase
- EC
- 1.1.1.100
- UniProt
- C2CCH9
- Ligands
- NDP
- Pockets
- 10 · best druggability 0.74
Structure
x-ray diffraction · 4 distinct chains · 51% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3-oxoacyl-[acyl-carrier protein] reductase (EC 1.1.1.100) | protein | 243 | 51% helix, 18% strand | C2CCH9 |
| B | 3-oxoacyl-[acyl-carrier protein] reductase (EC 1.1.1.100) | protein | 240 | 50% helix, 17% strand | C2CCH9 |
| C | 3-oxoacyl-[acyl-carrier protein] reductase (EC 1.1.1.100) | protein | 238 | 51% helix, 16% strand | C2CCH9 |
| D | 3-oxoacyl-[acyl-carrier protein] reductase (EC 1.1.1.100) | protein | 232 | 52% helix, 17% strand | C2CCH9 |
Ligands and binding sites
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 4 copies · chains A, B, C, D
- 1PE · Pentaethylene glycol · additive · chains C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 885 | 0.74 | 0.78 | 67 | 1PE |
| 2 | 440 | 0.66 | 0.78 | 47 | NDP |
| 3 | 383 | 0.61 | 0.77 | 40 | NDP |
| 4 | 281 | 0.60 | 0.79 | 28 | empty |
| 5 | 321 | 0.58 | 0.77 | 38 | NDP |
Interfaces
6 interfaces between chains.
- C–D · 1450 Ų buried · 20 hydrogen bonds · protein-protein
- A–B · 1384 Ų buried · 20 hydrogen bonds · protein-protein
- B–C · 1223 Ų buried · 10 hydrogen bonds · protein-protein
- A–D · 1152 Ų buried · 12 hydrogen bonds · protein-protein
- B–D · 44 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 4WK6 · Crystal structure of 3-ketoacyl-(acyl-carrier-protein) reductase (FabG) (G141A) from… · 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 C2CCH9
- Elsewhere: RCSB PDB 4WK6 · PDBe 4WK6 · UniProt C2CCH9
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