Structure of PDB 6f3q Chain A Binding Site BS02

Receptor Information
>6f3q Chain A (length=460) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FTDYKVADITLAAWGRRELIIAESEMPALMGLRRKYAGQQPLKGAKILGC
IHMTIQTGVLIETLVALGAEVRWSSCNIFSTQDQAAAAIAAAGIPVFAWK
GETEEEYEWCIEQTILKDGQPWDANMVLDDGGDLTEILHKKYPQMLERIH
GITEETTTGVHRLLDMLKNGTLKVPAINVNDSVTKSKNDNKYGCRHSLND
AIKRGTDHLLSGKQALVIGYGDVGKGSSQSLRQEGMIVKVAEVDPICAMQ
ACMDGFEVVSPYKNGINDGTEASIDAALLGKIDLIVTTTGNVNVCDANML
KALKKRAVVCNIGHFDNEIDTAFMRKNWAWEEVKPQVHKIHRTGKDGFDA
HNDDYLILLAEGRLVNLGNATGHPSRIMDGSFANQVLAQIHLFEQKYADL
PAAEKAKRLSVEVLPKKLDEEVALEMVKGFGGVVTQLTPKQAEYIGVSVE
GPFKPDTYRY
Ligand information
Ligand IDADE
InChIInChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
InChIKeyGFFGJBXGBJISGV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2[nH]cnc12
OpenEye OEToolkits 1.5.0c1[nH]c2c(n1)c(ncn2)N
ACDLabs 10.04n1c(c2ncnc2nc1)N
FormulaC5 H5 N5
NameADENINE
ChEMBLCHEMBL226345
DrugBankDB00173
ZINCZINC000000000882
PDB chain6f3q Chain A Residue 505 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6f3q Metal-cation regulation of enzyme dynamics is a key factor influencing the activity of S-adenosyl-L-homocysteine hydrolase from Pseudomonas aeruginosa.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		H61 T63 Q65 H382 M387
Binding residue
(residue number reindexed from 1)		H52 T54 Q56 H373 M378
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H61 S84 S89 D139 E164 N189 K194 D198 N199 C203 H323 H382 S390 Q394
Catalytic site (residue number reindexed from 1) H52 S75 S80 D130 E155 N180 K185 D189 N190 C194 H314 H373 S381 Q385
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:6f3q, PDBe:6f3q, PDBj:6f3q
PDBsum6f3q
PubMed30054521
UniProtQ9I685|SAHH_PSEAE Adenosylhomocysteinase (Gene Name=ahcY)

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