Structure of PDB 8cg2 Chain A Binding Site BS02

Receptor Information
>8cg2 Chain A (length=461) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GFTDYKVADITLAAWGRRELIIAESEMPALMGLRRKYAGQQPLKGAKILG
CIHMTIQTGVLIETLVALGAEVRWSSCNIFSTQDQAAAAIAAAGIPVFAW
KGETEEEYEWCIEQTILKDGQPWDANMVLDDGGDLTEILHKKYPQMLERI
HGITEETTTGVHRLLDMLKNGTLKVPAINVNDSVTKSKNDNKYGCRHSLN
DAIKRGTDHLLSGKQALVIGYGDVGKGSSQSLRQEGMIVKVAEVDPICAM
QACMDGFEVVSPYKNGINDGTEASIDAALLGKIDLIVTTTGNVNVCDANM
LKALKKRAVVCNIGHFDNEIDTAFMRKNWAWEEVKPQVHKIHRTGKDGFD
AHNDDYLILLAEGRLVNLGNATGHPSRIMDGSFANQVLAQIHLFEQKYAD
LPAAEKAKRLSVEVLPKKLDEEVALEMVKGFGGVVTQLTPKQAEYIGVSV
EGPFKPDTYRY
Ligand information
Ligand IDUIS
InChIInChI=1S/C12H18N2O/c1-4-14(5-2)12-8-6-7-11(9-12)13-10(3)15/h6-9H,4-5H2,1-3H3,(H,13,15)
InChIKeyFPUKYOSOAAPHTN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN(CC)c1cccc(c1)NC(=O)C
CACTVS 3.385CCN(CC)c1cccc(NC(C)=O)c1
FormulaC12 H18 N2 O
NameN-[3-(diethylamino)phenyl]ethanamide
ChEMBL
DrugBank
ZINC
PDB chain8cg2 Chain A Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8cg2 Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with fragment F2X-Entry B07
Resolution1.37 Å
Binding residue
(original residue number in PDB)		L396 H400 L423 P424 L427
Binding residue
(residue number reindexed from 1)		L388 H392 L415 P416 L419
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:8cg2, PDBe:8cg2, PDBj:8cg2
PDBsum8cg2
PubMed
UniProtQ9I685|SAHH_PSEAE Adenosylhomocysteinase (Gene Name=ahcY)

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