MolNFT v1 · #179611 · protein
Crystal structure of OHYA(E82A)-18:1 complex from staphylococcus aureus
7KAY · Oleate hydratase: “Crystal structure of OHYA(E82A)-18:1 complex from staphylococcus aureus”. X-ray diffraction, 2 ligands (OLA, K), 17 pockets (best druggability 0.86). MolNFT v1 #179611 on GenesisL1: 3D structure, binding sites and…
- PDB
- 7KAY
- Type
- protein
- Length
- 1,749 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Oleate hydratase
- UniProt
- A0A0D6GJV1
- Ligands
- OLA, K
- Pockets
- 17 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Oleate hydratase | protein | 583 | 37% helix, 16% strand | A0A0D6GJV1 |
Ligands and binding sites
- OLA · Oleic acid · ligand · 3 copies · chains A, B, C
- K · Potassium ion · metal · 2 copies · chains A
- GOL · Glycerol · additive · 2 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
17 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1110 | 0.86 | 0.87 | 112 | OLA |
| 2 | 1103 | 0.86 | 0.86 | 103 | OLA |
| 3 | 815 | 0.85 | 0.87 | 100 | OLA |
| 4 | 71 | 0.73 | 0.98 | 26 | empty |
| 5 | 575 | 0.66 | 0.76 | 54 | GOL |
Interfaces
2 interfaces between chains.
- B–C · 2415 Ų buried · 43 hydrogen bonds · protein-protein
- A–B · 396 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 7KAY · Crystal structure of OhyA(E82A)-18:1 complex from Staphylococcus aureus · 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 A0A0D6GJV1
- Elsewhere: RCSB PDB 7KAY · PDBe 7KAY · UniProt A0A0D6GJV1
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