Structure of PDB 1xa1 Chain B Binding Site BS01

Receptor Information

>1xa1 Chain B (length=246) Species: 1280 (Staphylococcus aureus)

NYKKPLHNDYQILDKSKIFGSNSGSFVMYSMKKDKYYIYNEKESRKRYSP
NSTYKIYLAMFGLDRHIINDENSRMSWNHKHYPFDAWNKEQDLNTAMQNS
VNWYFERISDQIPKNYTATQLKQLNYGNKNLGSYKSYWMEDSLKISNLEQ
VIVFKNMMEQNNHFSKKAKNQLSSSLLIKKNEKYELYGKTGTGIVNGKYN
NGWFVGYVITNHDKYYFATHLSDGKPSGKNAELISEKILKEMGVLN

Ligand information

• Ligand ID: POP
• InChI: InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-2
• InChIKey: XPPKVPWEQAFLFU-UHFFFAOYSA-L
• SMILES:
  OpenEye OEToolkits 1.5.0: O[P@@](=O)([O-])O[P@@](=O)(O)[O-]
  CACTVS 3.341: O[P]([O-])(=O)O[P](O)([O-])=O
  ACDLabs 10.04: [O-]P(=O)(O)OP([O-])(=O)O
  OpenEye OEToolkits 1.5.0: OP(=O)([O-])OP(=O)(O)[O-]
• Formula: H2 O7 P2
• Name: PYROPHOSPHATE 2-
• PDB chain: 1xa1 Chain B Residue 2004

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1xa1 Crystal structures of the Apo and penicillin-acylated forms of the BlaR1 beta-lactam sensor of Staphylococcus aureus.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): S59 S107 T197 G198 T199
• Binding residue (residue number reindexed from 1): S52 S100 T190 G191 T192
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): S59 K62 S107 F112 W145 T199
• Catalytic site (residue number reindexed from 1): S52 K55 S100 F105 W138 T192

Gene Ontology

Molecular Function

• GO:0008658 penicillin binding

External links

• PDB: RCSB:1xa1, PDBe:1xa1, PDBj:1xa1
• PDBsum: 1xa1
• PubMed: 15322076
• UniProt: P18357|BLAR_STAAU Regulatory protein BlaR1 (Gene Name=blaR1)