Structure of PDB 2iwd Chain A Binding Site BS01

Receptor Information
>2iwd Chain A (length=246) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKYETNVSYKKLNQLAPYFKGFDGSFVLYNEREQAYSIYNEPESKQRYSP
NSTYKIYLALMAFDQNLLSLNHTEQQWDKHQYPFKEWNQDQNLNSSMKYS
VNWYYENLNKHLRQDEVKSYLDLIEYGNEEISGNENYWNESSLKISAIEQ
VNLLKNMKQHNMHFDNKAIEKVENSMTLKQKDTYKYVGKTGTGIVNHKEA
NGWFVGYVETKDNTYYFATHLKGEDNANGEKAQQISERILKEMELI
Ligand information
Ligand ID1S6
InChIInChI=1S/C19H21N3O5S/c1-10-13(14(22-27-10)11-7-5-4-6-8-11)16(24)20-12(9-23)17-21-15(18(25)26)19(2,3)28-17/h4-9,12,15,17,21H,1-3H3,(H,20,24)(H,25,26)/t12-,15+,17-/m1/s1
InChIKeyQXXMSXCGXIRLPM-ISTRZQFTSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1onc(c2ccccc2)c1C(=O)N[C@H](C=O)[C@@H]3N[C@@H](C(O)=O)C(C)(C)S3
ACDLabs 12.01O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)c3c(onc3c2ccccc2)C
OpenEye OEToolkits 1.7.6Cc1c(c(no1)c2ccccc2)C(=O)N[C@H](C=O)[C@@H]3N[C@H](C(S3)(C)C)C(=O)O
OpenEye OEToolkits 1.7.6Cc1c(c(no1)c2ccccc2)C(=O)NC(C=O)C3NC(C(S3)(C)C)C(=O)O
CACTVS 3.370Cc1onc(c2ccccc2)c1C(=O)N[CH](C=O)[CH]3N[CH](C(O)=O)C(C)(C)S3
FormulaC19 H21 N3 O5 S
Name(2R,4S)-5,5-dimethyl-2-[(1R)-1-{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}-2-oxoethyl]-1,3-thiazolidine-4-carb oxylic acid;
Oxacillin, bound form
ChEMBL
DrugBank
ZINCZINC000103522352
PDB chain2iwd Chain A Residue 601 [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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PDB2iwd Unbound and Acylated Structures of the Mecr1 Extracellular Antibiotic-Sensor Domain Provide Insights Into the Signal-Transduction System that Triggers Methicillin Resistance.
Resolution2.4 Å
Binding residue
(original residue number in PDB)
N390 S391 F423 S439 N441 N478 T529 T531 G532 I533
Binding residue
(residue number reindexed from 1)
N51 S52 F84 S100 N102 N139 T190 T192 G193 I194
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S391 K394 S439 Y444 W477 T531
Catalytic site (residue number reindexed from 1) S52 K55 S100 Y105 W138 T192
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008658 penicillin binding

View graph for
Molecular Function
External links
PDB RCSB:2iwd, PDBe:2iwd, PDBj:2iwd
PDBsum2iwd
PubMed16846613
UniProtP0A0B0|MECR_STAAN Methicillin resistance mecR1 protein (Gene Name=mecR1)

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