MolNFT v1 · #97189 · protein
X-ray crystal structure of a putative acetoacetyl-CoA reductase from burkholderia cenocepacia bound to the co-factor NADP
4K6F: “X-ray crystal structure of a putative acetoacetyl-CoA reductase from burkholderia cenocepacia bound to the…”. X-ray diffraction, 1 ligand (NAP), 9 pockets (best druggability 0.86). MolNFT v1 #97189 on GenesisL1: 3D structure…
- PDB
- 4K6F
- Type
- protein
- Length
- 976 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative acetoacetyl-CoA reductase
- EC
- 1.1.1.36
- UniProt
- B4EAU4
- Ligands
- NAP
- Pockets
- 9 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 51% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Putative acetoacetyl-CoA reductase (EC 1.1.1.36) | protein | 241 | 51% helix, 16% strand | B4EAU4 |
| B, C, D | Putative acetoacetyl-CoA reductase (EC 1.1.1.36) | protein | 245 | 51% helix, 16% strand | B4EAU4 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 3 copies · chains B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 416 | 0.86 | 0.95 | 77 | empty |
| 2 | 508 | 0.67 | 0.78 | 47 | NAP |
| 3 | 512 | 0.66 | 0.77 | 46 | NAP |
| 4 | 416 | 0.60 | 0.76 | 40 | NAP |
| 5 | 305 | 0.57 | 0.76 | 24 | empty |
Interfaces
6 interfaces between chains.
- C–D · 1630 Ų buried · 21 hydrogen bonds · protein-protein
- A–B · 1593 Ų buried · 21 hydrogen bonds · protein-protein
- B–C · 1443 Ų buried · 17 hydrogen bonds · protein-protein
- A–D · 1402 Ų buried · 17 hydrogen bonds · protein-protein
- B–D · 191 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 4K6F · X-ray crystal structure of a putative Acetoacetyl-CoA reductase from Burkholderia… · 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 B4EAU4
- Elsewhere: RCSB PDB 4K6F · PDBe 4K6F · UniProt B4EAU4
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