Structure of PDB 1xkz Chain C Binding Site BS01

Receptor Information
>1xkz Chain C (length=248) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NYKKPLHNDYQILDKSKIFGSNSGSFVMYSMKKDKYYIYNEKESRKRYSP
NSTYKIYLAMFGLDRHIINDENSRMSWNHKHYPFDAWNKEQDLNTAMQNS
VNWYFERISDQIPKNYTATQLKQLNYGNKNLGSYKSYWMEDSLKISNLEQ
VIVFKNMMEQNNHFSKKAKNQLSSSLLIKKNEKYELYGKTGTGIVNGKYN
NGWFVGYVITNHDKYYFATHLSDGKPSGKNAELISEKILKEMGVLNGQ
Ligand information
Ligand IDCAZ
InChIInChI=1S/C17H19N5O7S2/c1-7-5-30-13(21-10(7)14(25)26)8(4-23)19-12(24)11(9-6-31-16(18)20-9)22-29-17(2,3)15(27)28/h4,6,8,13H,1,5H2,2-3H3,(H2,18,20)(H,19,24)(H,25,26)(H,27,28)/b22-11-/t8-,13-/m1/s1
InChIKeyVEHPZKIFULQYFS-BZXVCXBKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(C(=O)O)ON=C(c1csc(n1)N)C(=O)NC(C=O)C2N=C(C(=C)CS2)C(=O)O
OpenEye OEToolkits 1.5.0CC(C)(C(=O)O)O/N=C(/c1csc(n1)N)\C(=O)N[C@H](C=O)[C@@H]2N=C(C(=C)CS2)C(=O)O
CACTVS 3.341CC(C)(O\N=C(/C(=O)N[C@H](C=O)[C@H]1SCC(=C)C(=N1)C(O)=O)c2csc(N)n2)C(O)=O
CACTVS 3.341CC(C)(ON=C(C(=O)N[CH](C=O)[CH]1SCC(=C)C(=N1)C(O)=O)c2csc(N)n2)C(O)=O
ACDLabs 10.04O=C(O)C(O\N=C(/C(=O)NC(C=O)C1N=C(\C(=C)CS1)C(=O)O)c2nc(sc2)N)(C)C
FormulaC17 H19 N5 O7 S2
NameACYLATED CEFTAZIDIME
ChEMBL
DrugBankDB03530
ZINCZINC000015598888
PDB chain1xkz Chain C Residue 989 [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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PDB1xkz X-ray crystal structure of the acylated beta-lactam sensor domain of BlaR1 from Staphylococcus aureus and the mechanism of receptor activation for signal transduction
Resolution1.75 Å
Binding residue
(original residue number in PDB)		N388 S389 S437 N439 M476 E477 T527 G528 T529 I531
Binding residue
(residue number reindexed from 1)		N51 S52 S100 N102 M139 E140 T190 G191 T192 I194
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S389 K392 S437 F442 W475 T529
Catalytic site (residue number reindexed from 1) S52 K55 S100 F105 W138 T192
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008658 penicillin binding

View graph for
Molecular Function
External links
PDB RCSB:1xkz, PDBe:1xkz, PDBj:1xkz
PDBsum1xkz
PubMed15506754
UniProtP18357|BLAR_STAAU Regulatory protein BlaR1 (Gene Name=blaR1)

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