Structure of PDB 1ajq Chain B Binding Site BS02

Receptor Information
>1ajq 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 IDSPA
InChIInChI=1S/C6H6O2S/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)
InChIKeySMJRBWINMFUUDS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)Cc1sccc1
ACDLabs 10.04O=C(O)Cc1sccc1
OpenEye OEToolkits 1.5.0c1cc(sc1)CC(=O)O
FormulaC6 H6 O2 S
NameTHIOPHENEACETIC ACID
ChEMBL
DrugBank
ZINCZINC000000157069
PDB chain1ajq 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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PDB1ajq Ligand-induced conformational change in penicillin acylase.
Resolution2.05 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=0.049mM
PDBbind-CN: -logKd/Ki=4.31,Ki=0.049mM
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:1ajq, PDBe:1ajq, PDBj:1ajq
PDBsum1ajq
PubMed9813130
UniProtP06875|PAC_ECOLX Penicillin G acylase (Gene Name=pac)

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