Structure of PDB 1ai5 Chain B Binding Site BS02

Receptor Information
>1ai5 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
LLAWTHQMKAKNWQQWTQQAAKQALTINWYYADVNGNIGYVHTGAYPDRQ
SGHDPRLPVPGTGKWDWKGLLPFEMNPKVYNPQSGYIANWNNSPQKDYPA
SDLFAFLWGGADRVTEIDRLLEQKPRLTADQAWDVIRQTSRQDLNLRLFL
PTLQAATSGLTQSDPRRQLVETLTRWDGINLLNDDGKTWQQPGSAILNVW
LTSMLKRTVVAAVPMPFDKWYSASGYETTQDGPTGSLNISVGAKILYEAV
QGDKSPIPQAVDLFAGKPQQEVVLAALEDTWETLSKRYGNNVSNWKTPAM
ALTFRANNFFGVPQAAAEETRHQAEYQNRGTENDMIVFSPTTSDRPVLAW
DVVAPGQSGFIAPDGTVDKHYEDQLKMYENFGRKSLWLTKQDVEAHKESQ
EVLHVQR
Ligand information
Ligand IDMNP
InChIInChI=1S/C8H7NO4/c10-8(11)5-6-2-1-3-7(4-6)9(12)13/h1-4H,5H2,(H,10,11)
InChIKeyWUKHOVCMWXMOOA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)Cc1cccc(c1)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1cc(cc(c1)[N+](=O)[O-])CC(=O)O
CACTVS 3.341OC(=O)Cc1cccc(c1)[N+]([O-])=O
FormulaC8 H7 N O4
Name2-(3-NITROPHENYL)ACETIC ACID
ChEMBLCHEMBL139020
DrugBankDB08193
ZINCZINC000000156946
PDB chain1ai5 Chain B Residue 559 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ai5 Ligand-induced conformational change in penicillin acylase.
Resolution2.36 Å
Binding residue
(original residue number in PDB)		S1 P22 F24 S67 A69
Binding residue
(residue number reindexed from 1)		S1 P22 F24 S67 A69
Annotation score1
Binding affinityMOAD: Ki=0.189mM
PDBbind-CN: -logKd/Ki=3.72,Ki=0.189mM
Enzymatic activity
Catalytic site (original residue number in PDB) S1 Q23 A69 F71 N241
Catalytic site (residue number reindexed from 1) S1 Q23 A69 F71 N241
Enzyme Commision number 3.5.1.11: penicillin amidase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
Biological Process
GO:0017000 antibiotic biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:1ai5, PDBe:1ai5, PDBj:1ai5
PDBsum1ai5
PubMed9813130
UniProtP06875|PAC_ECOLX Penicillin G acylase (Gene Name=pac)

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