Structure of PDB 8cfr Chain A Binding Site BS03

Receptor Information
>8cfr Chain A (length=462) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGFTDYKVADITLAAWGRRELIIAESEMPALMGLRRKYAGQQPLKGAKIL
GCIHMTIQTGVLIETLVALGAEVRWSSCNIFSTQDQAAAAIAAAGIPVFA
WKGETEEEYEWCIEQTILKDGQPWDANMVLDDGGDLTEILHKKYPQMLER
IHGITEETTTGVHRLLDMLKNGTLKVPAINVNDSVTKSKNDNKYGCRHSL
NDAIKRGTDHLLSGKQALVIGYGDVGKGSSQSLRQEGMIVKVAEVDPICA
MQACMDGFEVVSPYKNGINDGTEASIDAALLGKIDLIVTTTGNVNVCDAN
MLKALKKRAVVCNIGHFDNEIDTAFMRKNWAWEEVKPQVHKIHRTGKDGF
DAHNDDYLILLAEGRLVNLGNATGHPSRIMDGSFANQVLAQIHLFEQKYA
DLPAAEKAKRLSVEVLPKKLDEEVALEMVKGFGGVVTQLTPKQAEYIGVS
VEGPFKPDTYRY
Ligand information
Ligand IDRD4
InChIInChI=1S/C9H12N2O/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H3,10,11)
InChIKeyOZPMVTBYBADRPR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1c(cc(C(=N)\N)cc1)OCC
CACTVS 3.385CCOc1cccc(c1)C(N)=N
OpenEye OEToolkits 2.0.6[H]/N=C(\c1cccc(c1)OCC)/N
OpenEye OEToolkits 2.0.6CCOc1cccc(c1)C(=N)N
FormulaC9 H12 N2 O
Name3-ethoxybenzene-1-carboximidamide
ChEMBL
DrugBank
ZINCZINC000001444885
PDB chain8cfr Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8cfr Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with fragment F2X-Entry G03
Resolution1.89 Å
Binding residue
(original residue number in PDB)		D190 D465 T466
Binding residue
(residue number reindexed from 1)		D183 D458 T459
Annotation score1
Enzymatic activity
Enzyme Commision number 3.13.2.1: adenosylhomocysteinase.
Gene Ontology
Molecular Function
GO:0004013 adenosylhomocysteinase activity
GO:0016787 hydrolase activity
Biological Process
GO:0006730 one-carbon metabolic process
GO:0033353 S-adenosylmethionine cycle
GO:0071269 L-homocysteine biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8cfr, PDBe:8cfr, PDBj:8cfr
PDBsum8cfr
PubMed
UniProtQ9I685|SAHH_PSEAE Adenosylhomocysteinase (Gene Name=ahcY)

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