Structure of PDB 1e3a Chain B Binding Site BS01

Receptor Information
>1e3a Chain B (length=560) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTGSNMWVIGKSKAQDAKAIMVNGPQFGWYAPAYTYGIGLHGAGYDVTGN
TPFAYPGLVFGHNGVISWGSTAGFGDDVDIFAERLSAEKPGYYLHNGKWV
KMLSREETITVKNGQAETFTVWRTVHGNILQTDQTTQTAYAKSRAWDGKE
VASLLAWTHQMKAKNWQEWTQQAAKQALTINWYYADVNGNIGYVHTGAYP
DRQSGHDPRLPVPGTGKWDWKGLLPFEMNPKVYNPQSGYIANWNNSPQKD
YPASDLFAFLWGGADRVTEIDRLLEQKPRLTADQAWDVIRQTSRQDLNLR
LFLPTLQAATSGLTQSDPRRQLVETLTRWDGINLLNDDGKTWQQPGSAIL
NVWLTSMLKRTVVAAVPMPFDKWYSASGYETTQDGPTGSLNISVGAKILY
EAVQGDKSPIPQAVDLFAGKPQQEVVLAALEDTWETLSKRYGNNVSNWKT
PAMALTFRANNFFGVPQAAAEETRHQAEYQNRGTENDMIVFSPTTSDRPV
LAWDVVAPGQSGFIAPDGTVDKHYEDQLKMYENFGRKSLWLTKQDVEAHK
ESQEVLHVQR
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain1e3a Chain B Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1e3a Structure of a Slow Processing Precursor Penicillin Acylase from Escherichia Coli Reveals the Linker Peptide Blocking the Active-Site Cleft
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D336 V338 D339 P468 D515
Binding residue
(residue number reindexed from 1)		D76 V78 D79 P208 D255
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S264 Q286 A332 N504 N746
Catalytic site (residue number reindexed from 1) S4 Q26 A72 N244 N486
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:1e3a, PDBe:1e3a, PDBj:1e3a
PDBsum1e3a
PubMed10993730
UniProtP06875|PAC_ECOLX Penicillin G acylase (Gene Name=pac)

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