Structure of PDB 1gm9 Chain A Binding Site BS03

Receptor Information
>1gm9 Chain A (length=207) 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
QQNSQTA
Ligand information
Ligand IDSOX
InChIInChI=1S/C16H20N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24(16)23)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14,23-24H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1
InChIKeyWMPGEOZLAYOFHH-MBNYWOFBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1(C(N2C(S1O)C(C2=O)NC(=O)Cc3ccccc3)C(=O)O)C
ACDLabs 10.04O=C2N1C(C(=O)O)C(C)(C)S(O)C1C2NC(=O)Cc3ccccc3
OpenEye OEToolkits 1.5.0CC1([C@@H](N2[C@H]([S@H]1O)[C@@H](C2=O)NC(=O)Cc3ccccc3)C(=O)O)C
CACTVS 3.341CC1(C)[CH](N2[CH]([CH](NC(=O)Cc3ccccc3)C2=O)[SH]1O)C(O)=O
CACTVS 3.341CC1(C)[C@@H](N2[C@@H]([C@H](NC(=O)Cc3ccccc3)C2=O)[SH]1O)C(O)=O
FormulaC16 H20 N2 O5 S
NameN-[(2S,4S,6R)-2-(DIHYDROXYMETHYL)-4-HYDROXY-3,3-DIMETHYL-7-OXO-4LAMBDA~4~-THIA-1-AZABICYCLO[3.2.0]HEPT-6-YL]-2-PHENYLAC ETAMIDE;
OXIDISED PENICILLIN G
ChEMBL
DrugBankDB08559
ZINC
PDB chain1gm9 Chain B Residue 1569 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1gm9 Crystal Structures of Penicillin Acylase Enzyme- Substrate Complexes: Structural Insights Into the Catalytic Mechanism
Resolution1.8 Å
Binding residue
(original residue number in PDB)		M142 F146
Binding residue
(residue number reindexed from 1)		M140 F144
Annotation score1
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:1gm9, PDBe:1gm9, PDBj:1gm9
PDBsum1gm9
PubMed11601852
UniProtP06875|PAC_ECOLX Penicillin G acylase (Gene Name=pac)

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