Structure of PDB 8cfw Chain A Binding Site BS03

Receptor Information
>8cfw Chain A (length=464) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPAGFTDYKVADITLAAWGRRELIIAESEMPALMGLRRKYAGQQPLKGAK
ILGCIHMTIQTGVLIETLVALGAEVRWSSCNIFSTQDQAAAAIAAAGIPV
FAWKGETEEEYEWCIEQTILKDGQPWDANMVLDDGGDLTEILHKKYPQML
ERIHGITEETTTGVHRLLDMLKNGTLKVPAINVNDSVTKSKNDNKYGCRH
SLNDAIKRGTDHLLSGKQALVIGYGDVGKGSSQSLRQEGMIVKVAEVDPI
CAMQACMDGFEVVSPYKNGINDGTEASIDAALLGKIDLIVTTTGNVNVCD
ANMLKALKKRAVVCNIGHFDNEIDTAFMRKNWAWEEVKPQVHKIHRTGKD
GFDAHNDDYLILLAEGRLVNLGNATGHPSRIMDGSFANQVLAQIHLFEQK
YADLPAAEKAKRLSVEVLPKKLDEEVALEMVKGFGGVVTQLTPKQAEYIG
VSVEGPFKPDTYRY
Ligand information
Ligand IDRE4
InChIInChI=1S/C11H13N5/c1-8-5-10(16-11(12)15-8)14-7-9-3-2-4-13-6-9/h2-6H,7H2,1H3,(H3,12,14,15,16)
InChIKeyDSSCXCDTPABWJX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(NCc2cccnc2)nc(N)n1
ACDLabs 12.01c2(nc(NCc1cccnc1)cc(n2)C)N
OpenEye OEToolkits 2.0.6Cc1cc(nc(n1)N)NCc2cccnc2
FormulaC11 H13 N5
Name6-methyl-N~4~-[(pyridin-3-yl)methyl]pyrimidine-2,4-diamine
ChEMBLCHEMBL1460702
DrugBank
ZINCZINC000000073355
PDB chain8cfw 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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PDB8cfw Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with fragment F2X-Entry H05
Resolution1.61 Å
Binding residue
(original residue number in PDB)		D190 V422 D465 T466
Binding residue
(residue number reindexed from 1)		D185 V417 D460 T461
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:8cfw, PDBe:8cfw, PDBj:8cfw
PDBsum8cfw
PubMed
UniProtQ9I685|SAHH_PSEAE Adenosylhomocysteinase (Gene Name=ahcY)

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