Structure of PDB 8cfu Chain A Binding Site BS03

Receptor Information
>8cfu Chain A (length=467) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVMTPAGFTDYKVADITLAAWGRRELIIAESEMPALMGLRRKYAGQQPLK
GAKILGCIHMTIQTGVLIETLVALGAEVRWSSCNIFSTQDQAAAAIAAAG
IPVFAWKGETEEEYEWCIEQTILKDGQPWDANMVLDDGGDLTEILHKKYP
QMLERIHGITEETTTGVHRLLDMLKNGTLKVPAINVNDSVTKSKNDNKYG
CRHSLNDAIKRGTDHLLSGKQALVIGYGDVGKGSSQSLRQEGMIVKVAEV
DPICAMQACMDGFEVVSPYKNGINDGTEASIDAALLGKIDLIVTTTGNVN
VCDANMLKALKKRAVVCNIGHFDNEIDTAFMRKNWAWEEVKPQVHKIHRT
GKDGFDAHNDDYLILLAEGRLVNLGNATGHPSRIMDGSFANQVLAQIHLF
EQKYADLPAAEKAKRLSVEVLPKKLDEEVALEMVKGFGGVVTQLTPKQAE
YIGVSVEGPFKPDTYRY
Ligand information
Ligand IDRDV
InChIInChI=1S/C12H22N2O/c15-12(14-9-7-13-8-10-14)6-5-11-3-1-2-4-11/h11,13H,1-10H2
InChIKeyPUCYMVZANVWWKV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C2C(CCC(=O)N1CCNCC1)CCC2
OpenEye OEToolkits 2.0.6C1CCC(C1)CCC(=O)N2CCNCC2
CACTVS 3.385O=C(CCC1CCCC1)N2CCNCC2
FormulaC12 H22 N2 O
Name3-cyclopentyl-1-(piperazin-1-yl)propan-1-one
ChEMBLCHEMBL4578549
DrugBank
ZINCZINC000000245523
PDB chain8cfu 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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PDB8cfu Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with fragment F2X-Entry H02
Resolution1.5 Å
Binding residue
(original residue number in PDB)		H148 P152
Binding residue
(residue number reindexed from 1)		H146 P150
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:8cfu, PDBe:8cfu, PDBj:8cfu
PDBsum8cfu
PubMed
UniProtQ9I685|SAHH_PSEAE Adenosylhomocysteinase (Gene Name=ahcY)

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