Structure of PDB 1gk9 Chain B Binding Site BS01

Receptor Information
>1gk9 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
LLAWTHQMKAKNWQEWTQQAAKQALTINWYYADVNGNIGYVHTGAYPDRQ
SGHDPRLPVPGTGKWDWKGLLPFEMNPKVYNPQSGYIANWNNSPQKDYPA
SDLFAFLWGGADRVTEIDRLLEQKPRLTADQAWDVIRQTSRQDLNLRLFL
PTLQAATSGLTQSDPRRQLVETLTRWDGINLLNDDGKTWQQPGSAILNVW
LTSMLKRTVVAAVPMPFDKWYSASGYETTQDGPTGSLNISVGAKILYEAV
QGDKSPIPQAVDLFAGKPQQEVVLAALEDTWETLSKRYGNNVSNWKTPAM
ALTFRANNFFGVPQAAAEETRHQAEYQNRGTENDMIVFSPTTSDRPVLAW
DVVAPGQSGFIAPDGTVDKHYEDQLKMYENFGRKSLWLTKQDVEAHKESQ
EVLHVQR
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 chain1gk9 Chain B Residue 1579 [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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PDB1gk9 Crystal Structures of Penicillin Acylase Enzyme-Substrate Complexes: Structural Insights Into the Catalytic Mechanism
Resolution1.3 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) 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

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Molecular Function
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Biological Process
External links
PDB RCSB:1gk9, PDBe:1gk9, PDBj:1gk9
PDBsum1gk9
PubMed11601852
UniProtP06875|PAC_ECOLX Penicillin G acylase (Gene Name=pac)

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