Structure of PDB 4pel Chain B Binding Site BS01

Receptor Information
>4pel Chain B (length=557) Species: 580 (Kluyvera cryocrescens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CNMWVIGKNKAQDAKAIMVNGPQFGWYAPAYTYGIGLHGAGYDVTGNTPF
AYPGLVFGHNGTISWGSTAGFGDDVDIFAEKLSAEKPGYYQHNGEWVKML
SRKETIAVKDGQPETFTVWRTLHGNVIKTDTATQTAYAKARAWDGKEVAS
LLAWTHQMKAKNWPEWTQQAAKQALTINWYYADVNGNIGYVHTGAYPDRQ
PGHDPRLPVPGTGKWDWKGLLSFDLNPKVYNPQSGYIANWNNSPQKDYPA
SDLFAFLWGGADRVTEIDTTLDKQPRFTADQAWDVIRQTSRRDLNLRLFL
PALKDATANLAENDPRRQLVDKLASWDGENLVNDDGKTYQQPGSAILNAW
LTSMLKRTVVAAVPAPFGKWYSASGYETTQDGPTGSLNISVGAKILYEAL
QGDKSPIPQAVDLFGGKPQQEVILAALDDAWQTLSKRYGNDVTGWKTPAM
ALTFRANNFFGVPQAAAKEARHQAEYQNRGTENDMIVFSPTSGNRPVLAW
DVVAPGQSGFIAPDGKADKHYDDQLIMYESFGRKSLWLTPQDVDEHKESQ
EVLQVQR
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 chain4pel Chain A 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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PDB4pel Penicillin G acylase
Resolution2.8 Å
Binding residue
(original residue number in PDB)		D73 V75 D76 P205 D252
Binding residue
(residue number reindexed from 1)		D73 V75 D76 P205 D252
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C1 A69 N241
Catalytic site (residue number reindexed from 1) C1 A69 N241
Enzyme Commision number 3.5.1.11: penicillin amidase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0016811 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amides
Biological Process
GO:0017000 antibiotic biosynthetic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4pel, PDBe:4pel, PDBj:4pel
PDBsum4pel
PubMed
UniProtA0A068F6N5

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