Structure of PDB 1k5s Chain B Binding Site BS02

Receptor Information
>1k5s 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]
SNMWVIGKSKAQDAKAIMVNGPQAGWYAPAYTYGIGLHGAGYDVTGNTPF
AYPGLVFGHNGVISWGSTAGFGDDVDIFAERLSAEKPGYYLHNGKWVKML
SREETITVKNGQAETFTVWRTVHGNILQTDQTTQTAYAKSRAWDGKELAS
LLAWTHQMKAKNWQEWTQQAAKQALTINWYYADVNGNIGYVHTGAYPDRQ
SGHDPRLPVPGTGKWDWKGLLPFEMNPKVYNPQSGYIANWNNSPQKDYPA
SDLFAFLWGGADRVTEIDRLLEQKPRLTADQAWDVIRQTSRQDLNLRLFL
PTLQAATSGLTQSDPRRQLVETLTRWDGINLLNDDGKTWQQPGSAILNVW
LTSMLKRTVVAAVPMPFDKWYSASGYETTQDGPTGSLNISVGAKILYEAV
QGDKSPIPQAVDLFAGKPQQEVVLAALEDTWETLSKRYGNNVSNWKTPAM
ALTFRANNFFGVPQAAAEETRHQAEYQNRGTENDMIVFSPTTSDRPVLAW
DVVAPGQSGFIAPDGTVDKHYEDQLKMYENFGRKSLWLTKQDVEAHKESQ
EVLHVQR
Ligand information
Ligand IDGRO
InChIInChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/t7-/m1/s1
InChIKeyYPGCWEMNNLXISK-SSDOTTSWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(c1ccccc1)C(=O)O
OpenEye OEToolkits 1.5.0C[C@H](c1ccccc1)C(=O)O
CACTVS 3.341C[C@@H](C(O)=O)c1ccccc1
ACDLabs 10.04O=C(O)C(c1ccccc1)C
CACTVS 3.341C[CH](C(O)=O)c1ccccc1
FormulaC9 H10 O2
NameR-2-PHENYL-PROPRIONIC ACID
ChEMBL
DrugBank
ZINCZINC000000391878
PDB chain1k5s Chain B Residue 601 [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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PDB1k5s Structural and kinetic studies on ligand binding in wild-type and active-site mutants of penicillin acylase.
Resolution2.43 Å
Binding residue
(original residue number in PDB)		S1 Q23 S67 T68 A69
Binding residue
(residue number reindexed from 1)		S1 Q23 S67 T68 A69
Annotation score1
Binding affinityMOAD: Ki=0.124mM
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
View graph for
Biological Process
External links
PDB RCSB:1k5s, PDBe:1k5s, PDBj:1k5s
PDBsum1k5s
PubMed15254299
UniProtP06875|PAC_ECOLX Penicillin G acylase (Gene Name=pac)

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