Structure of PDB 8cfo Chain A Binding Site BS03

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 508 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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)		G40 L41 K44 E430 V431
Binding residue
(residue number reindexed from 1)		G33 L34 K37 E423 V424
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8cfo, PDBe:8cfo, PDBj:8cfo
PDBsum8cfo
PubMed
UniProtQ9I685|SAHH_PSEAE Adenosylhomocysteinase (Gene Name=ahcY)

[Back to BioLiP]