Structure of PDB 3vsl Chain A Binding Site BS01

Receptor Information
>3vsl Chain A (length=631) Species: 196620 (Staphylococcus aureus subsp. aureus MW2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQGSHYKQIIKNDENITVNESVPRGRILDRNGKVLVDNASKMAITYTRGR
KTTQSEMLDTAEKLSKLIKMDTKKITERDKKDFWIQLHPKKAKAMMTKEQ
AMLADGSIKQDQYDKQLLSKIRKSQLDELSSKDLQVLAIFREMNAGTVLD
PQMIKNEDVSEKEYAAVSQQLSKLPGVNTSMDWDRKYPYGDTLRGIFGDV
STPAEGIPKELTEHYLSKGYSRNDRVGKSYLEYQYEDVLRGKKKEMKYTT
DKSGKVTSSEVLNPGARGQDLKLTIDIDLQKEVEALLDKQIKKLRSQGAK
DMDNAMMVVQNPKNGDILALAGKQINKSGKMTDYDIGTFTSQFAVGSSVK
GGTLLAGYQNKAIKVGETMVDEPLHFQGGLTKRSYFNKNGHVSINDKQAL
MHSSNVYMFKTALKLAGDPYYSGMALPSDISSPAQKLRRGLNQVGLGVKT
GIDLPNETRGQIEPLTNNPGNYLDLSIGQYDTYTPLQLSQYVSTIANDGY
RIQPHIGLTIHESTNKDEVGPLKKKINGTVLNKVNNTEKEIKQIQEGFKM
AFNDKDGTGYVSFKDTVVPTAGKTGTAEVFQEPRVNSTYIGYAPIDDPKL
AFSIVYTNQPVPPPWLTGGDLGRDVINYYFK
Ligand information
Ligand IDCEF
InChIInChI=1S/C14H15N5O5S2/c1-6-4-25-12(18-9(6)13(22)23)7(3-20)16-11(21)10(19-24-2)8-5-26-14(15)17-8/h3,5,7,12H,1,4H2,2H3,(H2,15,17)(H,16,21)(H,22,23)/b19-10-/t7-,12-/m1/s1
InChIKeyNRYMPLKBKFIWQC-YVCCLBOHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CO\N=C(/C(=O)N[C@H](C=O)[C@H]1SCC(=C)C(=N1)C(O)=O)c2csc(N)n2
OpenEye OEToolkits 1.7.6CO/N=C(/c1csc(n1)N)\C(=O)NC(C=O)C2N=C(C(=C)CS2)C(=O)O
OpenEye OEToolkits 1.7.6CON=C(c1csc(n1)N)C(=O)NC(C=O)C2N=C(C(=C)CS2)C(=O)O
CACTVS 3.385CON=C(C(=O)N[CH](C=O)[CH]1SCC(=C)C(=N1)C(O)=O)c2csc(N)n2
FormulaC14 H15 N5 O5 S2
NameCEFOTAXIME, C3' cleaved, open, bound form
ChEMBL
DrugBankDB08375
ZINCZINC000015605562
PDB chain3vsl Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3vsl Crystal Structures of Penicillin-Binding Protein 3 (PBP3) from Methicillin-Resistant Staphylococcus aureus in the Apo and Cefotaxime-Bound Forms.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		S392 S448 Q524 T621 E623 P660
Binding residue
(residue number reindexed from 1)		S347 S403 Q479 T576 E578 P613
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: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:3vsl, PDBe:3vsl, PDBj:3vsl
PDBsum3vsl
PubMed22846910
UniProtA0A0H3K0B9

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