Structure of PDB 1gkf Chain B Binding Site BS08

Receptor Information
>1gkf 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
SGHDPRLPVPGTGKWDWKGLLPFEMNPKVYNPQSGYIANWANSPQKDYPA
SDLFAFLWGGADRVTEIDRLLEQKPRLTADQAWDVIRQTSRQDLNLRLFL
PTLQAATSGLTQSDPRRQLVETLTRWDGINLLNDDGKTWQQPGSAILNVW
LTSMLKRTVVAAVPMPFDKWYSASGYETTQDGPTGSLNISVGAKILYEAV
QGDKSPIPQAVDLFAGKPQQEVVLAALEDTWETLSKRYGNNVSNWKTPAM
ALTFRANNFFGVPQAAAEETRHQAEYQNRGTENDMIVFSPTTSDRPVLAW
DVVAPGQSGFIAPDGTVDKHYEDQLKMYENFGRKSLWLTKQDVEAHKESQ
EVLHVQR
Ligand information
Ligand IDEDO
InChIInChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
InChIKeyLYCAIKOWRPUZTN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
CACTVS 3.341		OCCO
OpenEye OEToolkits 1.5.0C(CO)O
FormulaC2 H6 O2
Name1,2-ETHANEDIOL;
ETHYLENE GLYCOL
ChEMBLCHEMBL457299
DrugBank
ZINCZINC000005224354
PDB chain1gkf Chain B Residue 1566 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1gkf Crystal Structures of Penicillin Acylase Enzyme- Substrate Complexes: Structural Insights Into the Catalytic Mechanism
Resolution1.41 Å
Binding residue
(original residue number in PDB)		E475 E529 N530
Binding residue
(residue number reindexed from 1)		E475 E529 N530
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S1 Q23 A69 F71 A241
Catalytic site (residue number reindexed from 1) S1 Q23 A69 F71 A241
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
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Biological Process
External links
PDB RCSB:1gkf, PDBe:1gkf, PDBj:1gkf
PDBsum1gkf
PubMed11601852
UniProtP06875|PAC_ECOLX Penicillin G acylase (Gene Name=pac)

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