Structure of PDB 8cfe Chain A Binding Site BS03

Receptor Information
>8cfe 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 IDT9G
InChIInChI=1S/C9H13NO/c1-2-8(10)7-5-3-4-6-9(7)11/h3-6,8,11H,2,10H2,1H3/t8-/m1/s1
InChIKeySJYRIEHMQRIBEN-MRVPVSSYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC[C@H](c1ccccc1O)N
CACTVS 3.385CC[C@@H](N)c1ccccc1O
ACDLabs 12.01c1cccc(O)c1C(N)CC
OpenEye OEToolkits 2.0.7CCC(c1ccccc1O)N
CACTVS 3.385CC[CH](N)c1ccccc1O
FormulaC9 H13 N O
Name2-[(1R)-1-aminopropyl]phenol
ChEMBL
DrugBank
ZINCZINC000022142786
PDB chain8cfe 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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PDB8cfe Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with fragment F2X-Entry B03
Resolution1.8 Å
Binding residue
(original residue number in PDB)		A37 G40 L41 E434
Binding residue
(residue number reindexed from 1)		A30 G33 L34 E427
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:8cfe, PDBe:8cfe, PDBj:8cfe
PDBsum8cfe
PubMed
UniProtQ9I685|SAHH_PSEAE Adenosylhomocysteinase (Gene Name=ahcY)

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