MolNFT v1 · #179609 · protein
Crystal structure of ohya-PEG400-FAD complex from staphylococcus aureus
7KAW · Oleate hydratase: “Crystal structure of ohya-PEG400-FAD complex from staphylococcus aureus”. X-ray diffraction, 1 ligand (FAD), 13 pockets (best druggability 0.85). MolNFT v1 #179609 on GenesisL1: 3D structure, binding sites and…
- PDB
- 7KAW
- Type
- protein
- Length
- 1,757 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Oleate hydratase
- UniProt
- A0A0D6GJV1
- Ligands
- FAD
- Pockets
- 13 · best druggability 0.85
Structure
x-ray diffraction · 3 distinct chains · 37% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| C | Oleate hydratase | protein | 593 | 36% helix, 18% strand | A0A0D6GJV1 |
| B | Oleate hydratase | protein | 582 | 37% helix, 17% strand | A0A0D6GJV1 |
| A | Oleate hydratase | protein | 582 | 37% helix, 17% strand | A0A0D6GJV1 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains C, B
- GOL · Glycerol · additive · 4 copies · chains C, B, A
- P6G · Hexaethylene glycol · additive · 3 copies · chains C, B, A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 941 | 0.85 | 0.86 | 110 | P6G, FAD |
| 2 | 831 | 0.83 | 0.85 | 87 | P6G |
| 3 | 944 | 0.82 | 0.83 | 84 | P6G, FAD |
| 4 | 1122 | 0.76 | 0.77 | 71 | empty |
| 5 | 67 | 0.72 | 0.98 | 27 | empty |
Interfaces
2 interfaces between chains.
- B–A · 2373 Ų buried · 41 hydrogen bonds · protein-protein
- C–B · 396 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 7KAW · Crystal structure of OhyA-PEG400-FAD complex from Staphylococcus aureus · the same entry in another collection · chain C against C, 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 A0A0D6GJV1
- Elsewhere: RCSB PDB 7KAW · PDBe 7KAW · UniProt A0A0D6GJV1
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