MolNFT v1 · #114382 · protein
E. COLI fabh with small molecule inhibitor 2
5BNS · 3-oxoacyl-[acyl-carrier-protein] synthase 3: “E. COLI fabh with small molecule inhibitor 2”. X-ray diffraction, 1 ligand (4VM), 5 pockets (best druggability 0.77). MolNFT v1 #114382 on GenesisL1: 3D structure, binding sites and…
- PDB
- 5BNS
- Type
- protein
- Length
- 634 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-oxoacyl-[acyl-carrier-protein] synthase 3
- EC
- 2.3.1.180
- UniProt
- P0A6R0
- Ligands
- 4VM
- Pockets
- 5 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | 3-oxoacyl-[acyl-carrier-protein] synthase 3 (EC 2.3.1.180) | protein | 317 | 39% helix, 27% strand | P0A6R0 |
Ligands and binding sites
- 4VM · 1-{5-[2-fluoro-5-(hydroxymethyl)phenyl]pyridin-2-yl}-N-(quinolin-6-ylmethyl)piperidine-4-carboxamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 350 | 0.77 | 0.88 | 56 | empty |
| 2 | 202 | 0.66 | 0.84 | 34 | 4VM |
| 3 | 154 | 0.65 | 0.86 | 28 | 4VM |
| 4 | 88 | 0.36 | 0.76 | 18 | empty |
| 5 | 102 | 0.36 | 0.74 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 2341 Ų buried · 44 hydrogen bonds · protein-protein
Compared structures
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 P0A6R0
- Elsewhere: RCSB PDB 5BNS · PDBe 5BNS · UniProt P0A6R0
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