Structure of PDB 2j8y Chain B Binding Site BS01

Receptor Information
>2j8y Chain B (length=265) Species: 32046 (Synechococcus elongatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLPPERPLTNLQQQIQQLVSRQPNLTAGLYFFNLDSGASLNVGGDQVFPA
ASTIKFPILVAFFKAVDEGRVTLQERLTMRPDLIAPEAGTLQYQKPNSQY
AALEVAELMITISDNTATNMIIDRLGGAAELNQQFQEWGLENTVINNPLP
DMKGTNTTSPRDLATLMLKIGQGEILSPRSRDRLLDIMRRTVTNTLLPAG
LGKGATIAHKTGDIGIVVGDAGMVDMPNGQRYVAAMMVKRPYNDPRGSEL
IRQVSRMVYQAFEKL
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 chain2j8y Chain B Residue 1275 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2j8y Structure of Pbp-A from Thermosynechococcus Elongatus, a Penicillin-Binding Protein Closely Related to Class a Beta-Lactamases.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		S61 E96 A97 S122 M161 T220 G221 D222
Binding residue
(residue number reindexed from 1)		S52 E87 A88 S113 M152 T211 G212 D213
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S61 K64 S122 L158 K219 D222
Catalytic site (residue number reindexed from 1) S52 K55 S113 L149 K210 D213
Enzyme Commision number 3.4.16.4: serine-type D-Ala-D-Ala carboxypeptidase.
Gene Ontology
Molecular Function
GO:0008800 beta-lactamase activity
Biological Process
GO:0017001 antibiotic catabolic process
GO:0030655 beta-lactam antibiotic catabolic process
GO:0046677 response to antibiotic

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2j8y, PDBe:2j8y, PDBj:2j8y
PDBsum2j8y
PubMed19100272
UniProtQ8DH45

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