Structure of PDB 4bl3 Chain B Binding Site BS01

Receptor Information
>4bl3 Chain B (length=639) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDKEINNTIDAIEDKNFKQVYKDSSYISKSDNGEVEMTERPIKIYNSLGV
KDINIQDRKIKKVSKNKKRVDAQYKIKTNYGNIDRNVQFNFVKEDGMWKL
DWDHSVIIPGMQKDQSIHIEKLKSERGKILDRNNVELANTGTAYEIGIVP
KNVSKKDYKAIAKELSISEDYIKQQMDQNWVQDDTFVPLKTVKKMDEYLS
DFAKKFHLTTNETESRNYPLGKATSHLLGYVGPINSEELKQKEYKGYKDD
AVIGKKGLEKLYDKKLQHEDGYRVTIVDDNSNTIAHTLIEKKKKDGKDIQ
LTIDAKVQKSIYNNMKNDYGSGTAIHPQTGELLALVSTPSYDVYPFMYGM
SNEEYNKLTEDKKEPLLNKFQITTSPGSTQKILTAMIGLNNKTLDDKTSY
KIDGKGWQKDKSWGGYNVTRYEVVNGNIDLKQAIESSDNIFFARVALELG
SKKFEKGMKKLGVGEDIPSDYPFYNAQISNKNLDNEILLADSGYGQGEIL
INPVQILSIYSALENNGNINAPHLLKDTKNKVWKKNIISKENINLLTDGM
QQVVNKTHKEDIYRSYANLIGKSGTAELKMKGRQIGWFISYDKDNPNMMM
AINVKDVQDKGMASYNAKISGKVYDELYENGNKKYDIDE
Ligand information
Ligand IDMUR
InChIInChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9-/m1/s1
InChIKeyMSFSPUZXLOGKHJ-KTZFPWNASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C(=O)O)OC1C(C(OC(C1O)CO)O)N
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)O)N
CACTVS 3.341C[C@@H](O[C@@H]1[C@@H](N)[C@H](O)O[C@H](CO)[C@H]1O)C(O)=O
CACTVS 3.341C[CH](O[CH]1[CH](N)[CH](O)O[CH](CO)[CH]1O)C(O)=O
ACDLabs 10.04O=C(O)C(OC1C(O)C(OC(O)C1N)CO)C
FormulaC9 H17 N O7
Namebeta-muramic acid;
muramic acid
ChEMBL
DrugBank
ZINCZINC000004097160
PDB chain4bl3 Chain B Residue 1677 [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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PDB4bl3 Disruption of Allosteric Response as an Unprecedented Mechanism of Resistance to Antibiotics.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		E150 R151 N164 T165 S240 R241 V277 H293
Binding residue
(residue number reindexed from 1)		E125 R126 N139 T140 S215 R216 V252 H268
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

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4bl3, PDBe:4bl3, PDBj:4bl3
PDBsum4bl3
PubMed24955778
UniProtA0A0H3JPA5

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