Structure of PDB 6bsr Chain A Binding Site BS01

Receptor Information
>6bsr Chain A (length=418) Species: 1351 (Enterococcus faecalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKRGEIVDRNGSGLAINKVFDEVFVPITVATKDTESRYYPLGEAAAQLIG
YTGTITAEDIEKNGVIGKTGLERAFDKELRGQDKDGQTIKLTIDSGVQQQ
AFAIFDKRPGSAVITDPQKGDLLATVSSPSYDPNKMANGISQKEYDAYNN
NKDLPFTARFATGYAPGSTFKTITGAIGLDAGTLKPDEELEINGLKWQKD
KSWGGYFATRVKEASPVNLRTALVNSDNIYFAQQTLRMGEDKFRAGLNKF
IFGEELDLPIAMTPAQISNEDKFNSEILLADTGYGQGQLLISPIQQATMY
SVFQNNGTLVYPKLVLDKETKKKDNVISANAANTIATDLLGSVEDPSGYV
YNMYNPNFSLAAKTGTAEIKGKENSFLLTLDRSNNKFLTMIMVENSGENG
SATDISKPLIDYLEATIK
Ligand information
Ligand IDPNM
InChIInChI=1S/C16H20N2O4S/c1-16(2)13(15(21)22)18-14(23-16)11(9-19)17-12(20)8-10-6-4-3-5-7-10/h3-7,9,11,13-14,18H,8H2,1-2H3,(H,17,20)(H,21,22)/t11-,13+,14-/m1/s1
InChIKeyOGFZUTGOGYUTKZ-KWCYVHTRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1(C(NC(S1)C(C=O)NC(=O)Cc2ccccc2)C(=O)O)C
OpenEye OEToolkits 1.5.0CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)Cc2ccccc2)C(=O)O)C
ACDLabs 10.04O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)Cc2ccccc2
CACTVS 3.341CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)Cc2ccccc2)C=O
CACTVS 3.341CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)Cc2ccccc2)C=O
FormulaC16 H20 N2 O4 S
NameOPEN FORM - PENICILLIN G
ChEMBL
DrugBank
ZINCZINC000006591277
PDB chain6bsr Chain A Residue 709 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6bsr The structures of penicillin-binding protein 4 (PBP4) and PBP5 fromEnterococciprovide structural insights into beta-lactam resistance.
Resolution2.34 Å
Binding residue
(original residue number in PDB)		S424 S482 N484 Y605 T620 G621 T622 E635
Binding residue
(residue number reindexed from 1)		S168 S226 N228 Y349 T364 G365 T366 E373
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:0005886 plasma membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6bsr, PDBe:6bsr, PDBj:6bsr
PDBsum6bsr
PubMed30355734
UniProtQ9K3C9

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