Structure of PDB 7rep Chain A Binding Site BS01

Receptor Information
>7rep Chain A (length=764) Species: 580 (Kluyvera cryocrescens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNMWVIGKNKAQDAKAIMVNGPQFGWYVPAYTYGIGLHGAGYDVTGNTPF
AYPGIVFGHNGTISWGSTAGGGDDVDIFAEKLSAEKPGYYQHNGEWVKML
SRKETIAVKDGQPETFTVWRTLHGNVIWTDTATQTAYAKARAWDGKEVAS
LLAWTHQMKAKNWPEWTQQAAKQALTINWYYADVNGNIGYVHTGAYPDRQ
PGHDPRLPVPGTGKWDWKGLLSFDLNPKVYNPQSGYIANWNNSPQKDYPA
SDSFPFLWGGADRVTEIDTILDKQPRFTADQAWDVIRQTSRRDLNLRLFL
PALKDATANLAENDPRRQLVDKLASWDGENLVNDDGKTYQQPGSAILDAW
LTSMLKRTVVAAVPAPFGKWYSASGYETTPDGPTGSLNISVGAKILYEAL
QGDKSPIPQAVDLFGGKPQQEVILAALDDAWQTLSKRYGNDVDSWKTPAM
ALTWRANNFFGVPQAAAKEARPQAEYQNRGTENDMIVFSPTSGNRPVLAW
DVVAPGQSGFIAPDGKKDKHYDDQLKMYESFGRKSLWLTPQDVDEHQESQ
EVLQVQLDQGEVKIVRDEYGMPHIYADDTYRLFYGYGYVVAQDRLFQMEM
ARRSTQGTVSEVLGKAFVSFDKDIRQNYWPDSIRAQIASLSAEDKSILQG
YADGMNAWIDKVNASPDKLLPQQFSTFGFKPKHWEPFDVAMIFVGTMANR
WSDSTSEIDNLALLTALKDKYGKQQGMAVFNQLKWLVNPSAPTTIAARES
AYPLKFDLQNTQTA
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 chain7rep Chain A Residue 801 [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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PDB7rep A chemoenzymatic strategy for site-selective functionalization of native peptides and proteins.
Resolution2.192 Å
Binding residue
(original residue number in PDB)		D73 V75 D76 P205 D252 E707
Binding residue
(residue number reindexed from 1)		D73 V75 D76 P205 D252 E707
Annotation score1
Enzymatic activity
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
View graph for
Biological Process
External links
PDB RCSB:7rep, PDBe:7rep, PDBj:7rep
PDBsum7rep
PubMed35709255
UniProtP07941|PAC_KLUCR Penicillin G acylase (Gene Name=pac)

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