Structure of PDB 1fxv Chain A Binding Site BS01

Receptor Information
>1fxv Chain A (length=206) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSSEIKIVRDEYGMPHIYANDTWHLFYGYGYVVAQDRLFQMEMARRSTQG
TVAEVLGKDFVKFDKDIRRNYWPDAIRAQIAALSPEDMSILQGYADGMNA
WIDKVNTNPETLLPKQFNTFGFTPKRWEPFDVAMIFVGTMANRFSDSTSE
IDNLALLTALKDKYGVSQGMAVFNQLKWLVNPSAPTTIAVQESNYPLKFN
QQNSQT
Ligand information
Ligand IDPNN
InChIInChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1
InChIKeyJGSARLDLIJGVTE-MBNYWOFBSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC1(C)S[CH]2[CH](NC(=O)Cc3ccccc3)C(=O)N2[CH]1C(O)=O
CACTVS 3.341CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(O)=O
OpenEye OEToolkits 1.5.0CC1(C(N2C(S1)C(C2=O)NC(=O)Cc3ccccc3)C(=O)O)C
OpenEye OEToolkits 1.5.0CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)Cc3ccccc3)C(=O)O)C
ACDLabs 10.04O=C(O)C2N3C(=O)C(NC(=O)Cc1ccccc1)C3SC2(C)C
FormulaC16 H18 N2 O4 S
NamePENICILLIN G
ChEMBLCHEMBL29
DrugBankDB01053
ZINCZINC000003871701
PDB chain1fxv Chain B Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1fxv Characterization of the beta-lactam binding site of penicillin acylase of Escherichia coli by structural and site-directed mutagenesis studies.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		M142 F146
Binding residue
(residue number reindexed from 1)		M140 F144
Annotation score2
Enzymatic activity
Enzyme Commision number 3.5.1.11: penicillin amidase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0016811 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amides
Biological Process
GO:0017000 antibiotic biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1fxv, PDBe:1fxv, PDBj:1fxv
PDBsum1fxv
PubMed11239085
UniProtP06875|PAC_ECOLX Penicillin G acylase (Gene Name=pac)

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