Structure of PDB 3zfz Chain A Binding Site BS02

Receptor Information
>3zfz Chain A (length=635) Species: 158878 (Staphylococcus aureus subsp. aureus Mu50) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKEINNTIDAIEDKNFKQVYKDSSYISKSDNGEVEMTERPIKIYNSLGVK
DINIQDRKIKKVSKNKKRVDAQYKIKTNYGNIDRNVQFNFVKEDGMWKLD
WDHSVIIPGMQKDQSIHIENLKSERGKILDRNNVELANTGTAYEIGIVPK
NVSKKDYKAIAKELSISEDYIKQQMDQNWVQDDTFVPLKTVKKMDEYLSD
FAKKFHLTTNETESRNYPLGKATSHLLGYVGPINSEELKQKEYKGYKDDA
VIGKKGLEKLYDKKLQHEDGYRVTIVDDNSNTIAHTLIEKKKKDGKDIQL
TIDAKVQKSIYNNMKNDYGSGTAIHPQTGELLALVSTPSYDVYPFMYGMS
NEEYNKLTEDKKEPLLNKFQITTSPGSTQKILTAMIGLNNKTLDDKTSYK
IDGKGWQKDKSWGGYNVTRYEVVNGNIDLKQAIESSDNIFFARVALELGS
KKFEKGMKKLGVGEDIPSDYPFYNAQISNKNLDNEILLADSGYGQGEILI
NPVQILSIYSALENNGNINAPHLLKDTKNKVWKKNIISKENINLLTDGMQ
QVVNKTHKEDIYRSYANLIGKSGTAELGRQIGWFISYDKDNPNMMMAINV
KDVQDKGMASYNAKISGKVYDELYENGNKKYDIDE
Ligand information
Ligand ID1W8
InChIInChI=1S/C22H20N8O5S4/c1-3-35-27-13(16-26-21(23)39-28-16)17(31)25-14-18(32)30-15(20(33)34)12(9-36-19(14)30)38-22-24-11(8-37-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H3-,23,25,26,28,31,33,34)/p+1/b27-13-/t14-,19-/m1/s1
InChIKeyRGFBRLNVZCCMSV-BIRGHMBHSA-O
SMILES
SoftwareSMILES
CACTVS 3.385CCO\N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)Sc3scc(n3)c4cc[n+](C)cc4)\c5nsc(N)n5
CACTVS 3.385CCON=C(C(=O)N[CH]1[CH]2SCC(=C(N2C1=O)C(O)=O)Sc3scc(n3)c4cc[n+](C)cc4)c5nsc(N)n5
ACDLabs 12.01O=C(O)C=4N5C(=O)C(NC(=O)C(=N\OCC)/c1nc(sn1)N)C5SCC=4Sc3nc(c2cc[n+](cc2)C)cs3
OpenEye OEToolkits 1.9.2CCON=C(c1nc(sn1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)Sc4nc(cs4)c5cc[n+](cc5)C)C(=O)O
OpenEye OEToolkits 1.9.2CCO/N=C(/c1nc(sn1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)Sc4nc(cs4)c5cc[n+](cc5)C)C(=O)O
FormulaC22 H21 N8 O5 S4
NameCeftaroline
ChEMBL
DrugBank
ZINCZINC000003989269
PDB chain3zfz Chain A Residue 1669 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3zfz How Allosteric Control of Staphylococcus Aureus Penicillin Binding Protein 2A Enables Methicillin Resistance and Physiological Function
Resolution2.25 Å
Binding residue
(original residue number in PDB)
N104 Y105 I144 E145 N146
Binding residue
(residue number reindexed from 1)
N78 Y79 I118 E119 N120
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.16.4: serine-type D-Ala-D-Ala carboxypeptidase.
Gene Ontology
Molecular Function
GO:0008658 penicillin binding
GO:0071972 peptidoglycan L,D-transpeptidase activity
Biological Process
GO:0046677 response to antibiotic
GO:0071555 cell wall organization
Cellular Component
GO:0016020 membrane

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Molecular Function

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Biological Process

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Cellular Component
External links
PDB RCSB:3zfz, PDBe:3zfz, PDBj:3zfz
PDBsum3zfz
PubMed24085846
UniProtA0A0H3JPA5

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