MolNFT v1 · #77865 · protein
Crystal structure of 3-ketoacyl-(acyl-carrier-protein) reductase (fabg) from vibrio cholerae
3RRO: “Crystal structure of 3-ketoacyl-(acyl-carrier-protein) reductase (fabg) from vibrio cholerae”. X-ray diffraction, 2 ligands (SO4, CL), 4 pockets (best druggability 0.68). MolNFT v1 #77865 on GenesisL1: 3D structure, binding sites…
- PDB
- 3RRO
- Type
- protein
- Length
- 494 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-ketoacyl-(acyl-carrier-protein) reductase
- EC
- 1.1.1.100
- UniProt
- C3NP04
- Ligands
- SO4, CL
- Pockets
- 4 · best druggability 0.68
Structure
x-ray diffraction · 1 distinct chain · 52% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | 3-ketoacyl-(acyl-carrier-protein) reductase (EC 1.1.1.100) | protein | 247 | 52% helix, 16% strand | C3NP04 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 12 copies · chains A, B
- CL · Chloride ion · ion · chains B
- EDO · 1,2-ethanediol · additive · 7 copies · chains A, B
- PGE · Triethylene glycol · additive · 2 copies · chains A, B
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 525 | 0.68 | 0.78 | 47 | SO4, EDO, CL |
| 2 | 566 | 0.66 | 0.77 | 50 | SO4, PGE, EDO |
| 3 | 75 | 0.31 | 0.74 | 15 | empty |
| 4 | 54 | 0.27 | 0.74 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 1767 Ų buried · 18 hydrogen bonds · protein-protein
Compared structures
- 3RRO · Crystal structure of 3-ketoacyl-(acyl-carrier-protein) reductase (FabG) from Vibrio… · 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 C3NP04
- Elsewhere: RCSB PDB 3RRO · PDBe 3RRO · UniProt C3NP04
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