Structure of PDB 2jbf Chain A Binding Site BS01

Receptor Information
>2jbf Chain A (length=264) Species: 32046 (Synechococcus elongatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPPERPLTNLQQQIQQLVSRQPNLTAGLYFFNLDSGASLNVGGDQVFPAA
STIKFPILVAFFKAVDEGRVTLQERLTMRPDLIAPEAGTLQYQKPNSQYA
ALEVAELMITISDNTATNMIIDRLGGAAELNQQFQEWGLENTVINNPEPD
MKGTNTTSPRDLATLMLKIGQGEILSPRSRDRLLDIMRRTVTNTLLPAGL
GKGATIAHKTGDIGIVVGDAGMVDMPNGQRYVAAMMVKRPYNDPRGSELI
RQVSRMVYQAFEKL
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 chain2jbf Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2jbf Structure of Pbp-A from Thermosynechococcus Elongatus, a Penicillin-Binding Protein Closely Related to Class a Beta-Lactamases.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		A60 S61 E96 A97 S122 N124 M161 T220 G221 D222
Binding residue
(residue number reindexed from 1)		A50 S51 E86 A87 S112 N114 M151 T210 G211 D212
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S61 K64 S122 E158 K219 D222
Catalytic site (residue number reindexed from 1) S51 K54 S112 E148 K209 D212
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:2jbf, PDBe:2jbf, PDBj:2jbf
PDBsum2jbf
PubMed19100272
UniProtQ8DH45

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