Structure of PDB 8cfo Chain A Binding Site BS06

Receptor Information
>8cfo 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 IDRB7
InChIInChI=1S/C11H16BrNO2S/c1-9-7-10(3-4-11(9)12)8-13-5-6-16(2,14)15/h3-4,7,13H,5-6,8H2,1-2H3
InChIKeyODRAFWBQWMPBEH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(ccc1Br)CNCCS(=O)(=O)C
CACTVS 3.385Cc1cc(CNCC[S](C)(=O)=O)ccc1Br
ACDLabs 12.01c1cc(Br)c(cc1CNCCS(C)(=O)=O)C
FormulaC11 H16 Br N O2 S
NameN-[(4-bromo-3-methylphenyl)methyl]-2-(methylsulfonyl)ethan-1-amine
ChEMBL
DrugBank
ZINCZINC000073852589
PDB chain8cfo Chain A Residue 511 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8cfo Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with fragment F2X-Entry F04
Resolution2.13 Å
Binding residue
(original residue number in PDB)		E113 E114 E117 I146
Binding residue
(residue number reindexed from 1)		E106 E107 E110 I139
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:8cfo, PDBe:8cfo, PDBj:8cfo
PDBsum8cfo
PubMed
UniProtQ9I685|SAHH_PSEAE Adenosylhomocysteinase (Gene Name=ahcY)

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