MolNFT v1 · #19027 · protein
The structure of betaketoacyl-[acp] reductase from E. COLI in complex with NADP+
1Q7B · 3-oxoacyl-[acyl-carrier protein] reductase: “The structure of betaketoacyl-[acp] reductase from E. COLI in complex with NADP+”. X-ray diffraction, 2 ligands (NAP, CA), 11 pockets (best druggability 0.85). MolNFT v1 #19027 on…
- PDB
- 1Q7B
- Type
- protein
- Length
- 970 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
- P25716
- Ligands
- NAP, CA
- Pockets
- 11 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 52% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C, D | 3-oxoacyl-[acyl-carrier protein] reductase (EC 1.1.1.100) | protein | 243 | 53% helix, 16% strand | P25716 |
| B | 3-oxoacyl-[acyl-carrier protein] reductase (EC 1.1.1.100) | protein | 241 | 51% helix, 16% strand | P25716 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 4 copies · chains A, B, C, D
- CA · Calcium ion · metal · 8 copies · chains A, D, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 369 | 0.85 | 0.94 | 43 | CA |
| 2 | 560 | 0.69 | 0.78 | 46 | NAP |
| 3 | 562 | 0.68 | 0.78 | 49 | NAP |
| 4 | 557 | 0.67 | 0.77 | 43 | NAP |
| 5 | 502 | 0.66 | 0.78 | 45 | NAP |
Interfaces
6 interfaces between chains.
- C–D · 1741 Ų buried · 28 hydrogen bonds · protein-protein
- A–B · 1686 Ų buried · 24 hydrogen bonds · protein-protein
- B–C · 1602 Ų buried · 23 hydrogen bonds · protein-protein
- A–D · 1598 Ų buried · 22 hydrogen bonds · protein-protein
- B–D · 195 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 1Q7B · The structure of betaketoacyl-[ACP] reductase from E. coli in complex with NADP+ · 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 P25716
- Elsewhere: RCSB PDB 1Q7B · PDBe 1Q7B · UniProt P25716
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