MolNFT v1 · #64572 · protein
Staphylococcus aureus gyrase B co-complex with methyl ({5-[4-(4- hydroxypiperidin-1-yl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazol-3- YL}METHYL)CARBAMATE inhibitor
3G7B · DNA gyrase subunit B: “Staphylococcus aureus gyrase B co-complex with methyl ({5-[4-(4…”. X-ray diffraction, 1 ligand (B47), 3 pockets (best druggability 0.51). MolNFT v1 #64572 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 3G7B
- Type
- protein
- Length
- 368 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- DNA gyrase subunit B
- EC
- 5.99.1.3
- UniProt
- P0A0K8
- Ligands
- B47
- Pockets
- 3 · best druggability 0.51
Structure
x-ray diffraction · 1 distinct chain · 30% helix, 33% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | DNA gyrase subunit B (EC 5.99.1.3) | protein | 184 | 30% helix, 33% strand | P0A0K8 |
Ligands and binding sites
- B47 · methyl ({5-[4-(4-hydroxypiperidin-1-yl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl}methyl)carbamate · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 142 | 0.51 | 0.79 | 21 | B47 |
| 2 | 142 | 0.51 | 0.79 | 22 | B47 |
| 3 | 50 | 0.25 | 0.73 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 573 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
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 P0A0K8
- Elsewhere: RCSB PDB 3G7B · PDBe 3G7B · UniProt P0A0K8
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