Structure of PDB 3zg5 Chain B Binding Site BS02

Receptor Information
>3zg5 Chain B (length=636) 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
QVVNKTHKEDIYRSYANLIGKSGTAELKGRQIGWFISYDKDNPNMMMAIN
VKDVQDKGMASYNAKISGKVYDELYENGNKKYDIDE
Ligand information
Ligand IDAMV
InChIInChI=1S/C12H21NO8/c1-5(11(17)18)20-10-8(13-6(2)15)12(19-3)21-7(4-14)9(10)16/h5,7-10,12,14,16H,4H2,1-3H3,(H,13,15)(H,17,18)/t5-,7-,8-,9-,10-,12-/m1/s1
InChIKeyUXEQYDNCHCKBIL-PKKPQKKZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C(=O)O)OC1C(C(OC(C1O)CO)OC)NC(=O)C
OpenEye OEToolkits 1.5.0C[C@H](C(=O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)OC)NC(=O)C
CACTVS 3.341CO[CH]1O[CH](CO)[CH](O)[CH](O[CH](C)C(O)=O)[CH]1NC(C)=O
ACDLabs 10.04O=C(O)C(OC1C(O)C(OC(OC)C1NC(=O)C)CO)C
CACTVS 3.341CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H](C)C(O)=O)[C@H]1NC(C)=O
FormulaC12 H21 N O8
Namemethyl 2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranoside;
METHYL 2-(ACETYLAMINO)-3-O-[(1R)-1-CARBOXYETHYL]-2-DEOXY-BETA-D-GLUCOPYRANOSIDE;
methyl 2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucoside;
methyl 2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-D-glucoside;
methyl 2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-glucoside
ChEMBL
DrugBank
ZINCZINC000058650293
PDB chain3zg5 Chain D Residue 101 [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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PDB3zg5 How Allosteric Control of Staphylococcus Aureus Penicillin Binding Protein 2A Enables Methicillin Resistance and Physiological Function
Resolution2.55 Å
Binding residue
(original residue number in PDB)		N164 T165 G166 E239 S240 R241 V277
Binding residue
(residue number reindexed from 1)		N138 T139 G140 E213 S214 R215 V251
Annotation score1
Enzymatic activity
Enzyme Commision number ?
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
View graph for
Cellular Component
External links
PDB RCSB:3zg5, PDBe:3zg5, PDBj:3zg5
PDBsum3zg5
PubMed24085846
UniProtA0A0H3JPA5

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