Structure of PDB 1ai4 Chain B Binding Site BS02

Receptor Information
>1ai4 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 IDDHY
InChIInChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
InChIKeyCFFZDZCDUFSOFZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1CC(=O)O)O)O
CACTVS 3.341OC(=O)Cc1ccc(O)c(O)c1
ACDLabs 10.04O=C(O)Cc1cc(O)c(O)cc1
FormulaC8 H8 O4
Name2-(3,4-DIHYDROXYPHENYL)ACETIC ACID
ChEMBLCHEMBL1284
DrugBankDB01702
ZINCZINC000000388555
PDB chain1ai4 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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PDB1ai4 Ligand-induced conformational change in penicillin acylase.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		S1 F24 S67 A69
Binding residue
(residue number reindexed from 1)		S1 F24 S67 A69
Annotation score1
Binding affinityMOAD: Ki=3.13mM
PDBbind-CN: -logKd/Ki=2.50,Ki=3.13mM
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:1ai4, PDBe:1ai4, PDBj:1ai4
PDBsum1ai4
PubMed9813130
UniProtP06875|PAC_ECOLX Penicillin G acylase (Gene Name=pac)

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