Structure of PDB 3zg0 Chain A Binding Site BS01

Receptor Information
>3zg0 Chain A (length=642) 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
QVVNKTHKEDIYRSYANLIGKSGTAELKMKQGETGRQIGWFISYDKDNPN
MMMAINVKDVQDKGMASYNAKISGKVYDELYENGNKKYDIDE
Ligand information
Ligand IDAI8
InChIInChI=1S/C22H22N8O5S4/c1-3-35-28-16(17-27-21(23)39-29-17)18(32)24-12(8-31)19-26-15(20(33)34)14(10-36-19)38-22-25-13(9-37-22)11-4-6-30(2)7-5-11/h4-9,12,19,26H,3,10H2,1-2H3,(H3-,23,24,27,29,32,33,34)/t12-,19-/m1/s1
InChIKeyQFDBBFVVRSTDES-CWTRNNRKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCON=C(c1nc(sn1)N)C(=O)N[C@H](C=O)[C@@H]2NC(=C(CS2)Sc3nc(cs3)c4cc[n+](cc4)C)C(=O)O
CACTVS 3.370CCON=C(C(=O)N[CH](C=O)[CH]1NC(=C(CS1)Sc2scc(n2)c3cc[n+](C)cc3)C(O)=O)c4nsc(N)n4
ACDLabs 12.01[O-]C(=O)C=3NC(SCC=3Sc2nc(c1cc[n+](cc1)C)cs2)C(C=O)NC(=O)C(=N\OCC)/c4nc(sn4)N
CACTVS 3.370CCO\N=C(/C(=O)N[C@H](C=O)[C@@H]1NC(=C(CS1)Sc2scc(n2)c3cc[n+](C)cc3)C(O)=O)c4nsc(N)n4
OpenEye OEToolkits 1.7.6CCON=C(c1nc(sn1)N)C(=O)NC(C=O)C2NC(=C(CS2)Sc3nc(cs3)c4cc[n+](cc4)C)C(=O)O
FormulaC22 H23 N8 O5 S4
NameCeftaroline, bound form
ChEMBL
DrugBank
ZINC
PDB chain3zg0 Chain A Residue 1403 [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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PDB3zg0 How Allosteric Control of Staphylococcus Aureus Penicillin Binding Protein 2A Enables Methicillin Resistance and Physiological Function
Resolution2.6 Å
Binding residue
(original residue number in PDB)		S403 Y446 E447 S461 S462 N464 Y519 Q521 T582 S598 T600 A601 E602
Binding residue
(residue number reindexed from 1)		S377 Y420 E421 S435 S436 N438 Y493 Q495 T556 S572 T574 A575 E576
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:3zg0, PDBe:3zg0, PDBj:3zg0
PDBsum3zg0
PubMed24085846
UniProtA0A0H3JPA5

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