Structure of PDB 1gm7 Chain B Binding Site BS02

Receptor Information
>1gm7 Chain B (length=557) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNMWVIGKSKAQDAKAIMVNGPQFGWYAPAYTYGIGLHGAGYDVTGNTPF
AYPGLVFGHNGVISWGSTAGFGDDVDIFAERLSAEKPGYYLHNGKWVKML
SREETITVKNGQAETFTVWRTVHGNILQTDQTTQTAYAKSRAWDGKEVAS
LLAWTHQMKAKNWQEWTQQAAKQALTINWYYADVNGNIGYVHTGAYPDRQ
SGHDPRLPVPGTGKWDWKGLLPFEMNPKVYNPQSGYIANWANSPQKDYPA
SDLFAFLWGGADRVTEIDRLLEQKPRLTADQAWDVIRQTSRQDLNLRLFL
PTLQAATSGLTQSDPRRQLVETLTRWDGINLLNDDGKTWQQPGSAILNVW
LTSMLKRTVVAAVPMPFDKWYSASGYETTQDGPTGSLNISVGAKILYEAV
QGDKSPIPQAVDLFAGKPQQEVVLAALEDTWETLSKRYGNNVSNWKTPAM
ALTFRANNFFGVPQAAAEETRHQAEYQNRGTENDMIVFSPTTSDRPVLAW
DVVAPGQSGFIAPDGTVDKHYEDQLKMYENFGRKSLWLTKQDVEAHKESQ
EVLHVQR
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 chain1gm7 Chain B Residue 1577 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1gm7 Crystal Structures of Penicillin Acylase Enzyme- Substrate Complexes: Structural Insights Into the Catalytic Mechanism
Resolution1.45 Å
Binding residue
(original residue number in PDB)		S1 Q23 F24 T68 A69 F71
Binding residue
(residue number reindexed from 1)		S1 Q23 F24 T68 A69 F71
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) S1 Q23 A69 F71 A241
Catalytic site (residue number reindexed from 1) S1 Q23 A69 F71 A241
Enzyme Commision number 3.5.1.11: penicillin amidase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
Biological Process
GO:0017000 antibiotic biosynthetic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:1gm7, PDBe:1gm7, PDBj:1gm7
PDBsum1gm7
PubMed11601852
UniProtP06875|PAC_ECOLX Penicillin G acylase (Gene Name=pac)

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