Structure of PDB 3ws0 Chain A Binding Site BS01

Receptor Information

>3ws0 Chain A (length=357) Species: 169132 (Chromohalobacter sp. 560)

QTREVLDPIVASLMEAQQIPGMAIALVRPEGTTISHYGAADRETGTPVDD
DTLFEIGSLSKTLTATLASLAEVEGKLDFDAPVSRYLPELEGSAFDDISG
LNLGTHTGGGLPLFVPDEVTDRASLMAWYREWQPTEPIGESRTYSNLGIG
LLGLETAASLDGEFVPTMRAKVLAPLGMQDTWYDVPEARMADYAMGEDKD
GQPTRVSPGVLDDEAYGIKTTAADLAKLVRANLHLADVDAELQQAIDATR
QGHYRVGDMTQALIWEQYSLPVAPETLRAGQGYDMILEPNAAEALEPPQS
PRDDVWVNKTGSTQGFGGYIVMLPGKHTGLVMLANKNYPNDARVEAAYRI
LSGLGAI

Ligand information

• Ligand ID: CA
• InChI: InChI=1S/Ca/q+2
• InChIKey: BHPQYMZQTOCNFJ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Ca++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Ca+2]
• Formula: Ca
• Name: CALCIUM ION
• DrugBank: DB14577
• PDB chain: 3ws0 Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3ws0 Structure of a highly acidic beta-lactamase from the moderate halophile Chromohalobacter sp. 560 and the discovery of a Cs(+)-selective binding site
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): D85 D87
• Binding residue (residue number reindexed from 1): D78 D80
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): S65 K68 Y151 E273 K316 S319
• Catalytic site (residue number reindexed from 1): S58 K61 Y144 E266 K309 S312
• Enzyme Commision number: 3.5.2.6: beta-lactamase.

Gene Ontology

Molecular Function

• GO:0008800 beta-lactamase activity
• GO:0016787 hydrolase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0017001 antibiotic catabolic process
• GO:0046677 response to antibiotic

Cellular Component

• GO:0030288 outer membrane-bounded periplasmic space

External links

• PDB: RCSB:3ws0, PDBe:3ws0, PDBj:3ws0
• PDBsum: 3ws0
• PubMed: 25760604
• UniProt: Q76LX5