Research workbench
Crystal structure of kpc-4 complexed with relebactam (16 hour soak)
Analyse Crystal structure of kpc-4 complexed with relebactam (16 hour soak) in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6QWB
- Type
- protein
- Length
- 268 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-lactamase
- EC
- 3.5.2.6
- UniProt
- B1PL86
- Ligands
- JJT, MK7, SO4
- Pockets
- 1 · best druggability 0.33
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-lactamase (EC 3.5.2.6) | protein | 268 | 40% helix, 17% strand | B1PL86 |
Ligands and binding sites
- JJT · (2~{S})-5-azanylidene-2-(piperidin-4-ylcarbamoyl) piperidine-1-carboxylic acid · ligand · chains A
- MK7 · (2S,5R)-1-formyl-N-(piperidin-4-yl)-5-[(sulfooxy) amino]piperidine-2-carboxamide · ligand · chains A
- SO4 · Sulfate ion · ion · 4 copies · chains A
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 89 | 0.33 | 0.74 | 17 | SO4, JJT, MK7 |
Modifications
Observed in the structure: 2 covalent, 1 disulfide (covalent ligand, disulfide).
Compared structures
- 6QWB · Crystal structure of KPC-4 complexed with relebactam (16 hour soak) · 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 B1PL86
- Elsewhere: RCSB PDB 6QWB · PDBe 6QWB · UniProt B1PL86
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