MolNFT v1 · #143513 · protein
Crystal structure kpc-2 beta-lactamase complexed with wck 5107 by co- crystallization
6B1W · Carbapenem-hydrolyzing beta-lactamase kpc: “Crystal structure kpc-2 beta-lactamase complexed with wck 5107 by co- crystallization”. X-ray diffraction, 3 ligands (C8V, SO4, CL), 4 pockets (best druggability 0.48). MolNFT v1 #143513…
- PDB
- 6B1W
- Type
- protein
- Length
- 533 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carbapenem-hydrolyzing beta-lactamase kpc
- EC
- 3.5.2.6
- UniProt
- Q9F663
- Ligands
- C8V, SO4, CL
- Pockets
- 4 · best druggability 0.48
Structure
x-ray diffraction · 2 distinct chains · 44% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Carbapenem-hydrolyzing beta-lactamase kpc (EC 3.5.2.6) | protein | 268 | 43% helix, 17% strand | Q9F663 |
| B | Carbapenem-hydrolyzing beta-lactamase kpc (EC 3.5.2.6) | protein | 265 | 45% helix, 17% strand | Q9F663 |
Ligands and binding sites
- C8V · (2S,5R)-1-formyl-N'-[(3R)-piperidine-3-carbonyl]-5-[(sulfooxy)amino]piperidine-2-carbohydrazide · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 6 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 179 | 0.48 | 0.76 | 29 | SO4 |
| 2 | 89 | 0.36 | 0.76 | 17 | SO4, C8V |
| 3 | 86 | 0.33 | 0.75 | 21 | SO4, C8V |
| 4 | 65 | 0.31 | 0.75 | 17 | SO4 |
Interfaces
1 interface between chains.
- A–B · 470 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 2 covalent, 2 disulfide (covalent ligand, disulfide).
Compared structures
- 6B1W · Crystal structure KPC-2 beta-lactamase complexed with WCK 5107 by co-crystallization · the same entry in another collection · chain A against A, TM-score 1.00
- Q9F663 · AlphaFold monomer V2.0 prediction for carbapenem-hydrolyzing beta- lactamase kpc (Q9F663) · a predicted model of the same protein · chain B against A, TM-score 0.98
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 Q9F663
- Elsewhere: RCSB PDB 6B1W · PDBe 6B1W · UniProt Q9F663
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