MolNFT v1 · #75972 · protein
Crystal structure of FABG4 and coenzyme binary complex
3Q6I · 3-oxoacyl-(acyl-carrier-protein) reductase: “Crystal structure of FABG4 and coenzyme binary complex”. X-ray diffraction, 2 ligands (NAD, ZPG), 16 pockets (best druggability 0.78). MolNFT v1 #75972 on GenesisL1: 3D structure, binding…
- PDB
- 3Q6I
- Type
- protein
- Length
- 1,679 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
- O53665
- Ligands
- NAD, ZPG
- Pockets
- 16 · best druggability 0.78
Structure
x-ray diffraction · 4 distinct chains · 39% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3-oxoacyl-(acyl-carrier-protein) reductase (EC 1.1.1.100) | protein | 427 | 39% helix, 20% strand | O53665 |
| B | 3-oxoacyl-(acyl-carrier-protein) reductase (EC 1.1.1.100) | protein | 425 | 41% helix, 18% strand | O53665 |
| C | 3-oxoacyl-(acyl-carrier-protein) reductase (EC 1.1.1.100) | protein | 418 | 40% helix, 19% strand | O53665 |
| D | 3-oxoacyl-(acyl-carrier-protein) reductase (EC 1.1.1.100) | protein | 409 | 37% helix, 21% strand | O53665 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 4 copies · chains A, B, C, D
- ZPG · (2S,5R,8R,11S,14S,17S,21R)-5,8,11,14,17-pentamethyl-4,7,10,13,16,19-hexaoxadocosane-2,21-diol · ligand · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 863 | 0.78 | 0.81 | 80 | NAD |
| 2 | 905 | 0.77 | 0.80 | 80 | NAD, ZPG |
| 3 | 808 | 0.76 | 0.80 | 71 | empty |
| 4 | 801 | 0.75 | 0.80 | 44 | empty |
| 5 | 1063 | 0.74 | 0.77 | 61 | empty |
Interfaces
3 interfaces between chains.
- A–B · 2953 Ų buried · 27 hydrogen bonds · protein-protein
- C–D · 2763 Ų buried · 30 hydrogen bonds · protein-protein
- A–C · 298 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 3Q6I · Crystal structure of FabG4 and coenzyme binary complex · 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 O53665
- Elsewhere: RCSB PDB 3Q6I · PDBe 3Q6I · UniProt O53665
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