Structure of PDB 1xa7 Chain B Binding Site BS01

Receptor Information
>1xa7 Chain B (length=240) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NYKKPLHNDYQILDKSKIFGSFVMYSMKDKYYIYNEKESRKRYSPNSTYK
IYLAMFGLDRHIINDENSRMSWNHKHYPFDAWNKEQDLNTAMQNSVNWYF
ERISDQIPKNYTATQLKQLNYGNKNLGSYKSYWMEDSLKISNLEQVIVFK
NMMEQNNHFSKKAKNQLSSSLLIKKNEKYELYGKTGTGIVNGKYNNGWFV
GYVITNHDKYYFATHLSDGKPSGKNAELISEKILKEMGVL
Ligand information
Ligand IDPNM
InChIInChI=1S/C16H20N2O4S/c1-16(2)13(15(21)22)18-14(23-16)11(9-19)17-12(20)8-10-6-4-3-5-7-10/h3-7,9,11,13-14,18H,8H2,1-2H3,(H,17,20)(H,21,22)/t11-,13+,14-/m1/s1
InChIKeyOGFZUTGOGYUTKZ-KWCYVHTRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1(C(NC(S1)C(C=O)NC(=O)Cc2ccccc2)C(=O)O)C
OpenEye OEToolkits 1.5.0CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)Cc2ccccc2)C(=O)O)C
ACDLabs 10.04O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)Cc2ccccc2
CACTVS 3.341CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)Cc2ccccc2)C=O
CACTVS 3.341CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)Cc2ccccc2)C=O
FormulaC16 H20 N2 O4 S
NameOPEN FORM - PENICILLIN G
ChEMBL
DrugBank
ZINCZINC000006591277
PDB chain1xa7 Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1xa7 Crystal structures of the Apo and penicillin-acylated forms of the BlaR1 beta-lactam sensor of Staphylococcus aureus.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		N58 S59 F91 S107 N109 M146 T197 G198 T199 I201
Binding residue
(residue number reindexed from 1)		N46 S47 F79 S95 N97 M134 T185 G186 T187 I189
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S59 K62 S107 F112 W145 T199
Catalytic site (residue number reindexed from 1) S47 K50 S95 F100 W133 T187
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008658 penicillin binding

View graph for
Molecular Function
External links
PDB RCSB:1xa7, PDBe:1xa7, PDBj:1xa7
PDBsum1xa7
PubMed15322076
UniProtP18357|BLAR_STAAU Regulatory protein BlaR1 (Gene Name=blaR1)

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