Structure of PDB 8cfe Chain C Binding Site BS04

Receptor Information
>8cfe Chain C (length=463) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PAGFTDYKVADITLAAWGRRELIIAESEMPALMGLRRKYAGQQPLKGAKI
LGCIHMTIQTGVLIETLVALGAEVRWSSCNIFSTQDQAAAAIAAAGIPVF
AWKGETEEEYEWCIEQTILKDGQPWDANMVLDDGGDLTEILHKKYPQMLE
RIHGITEETTTGVHRLLDMLKNGTLKVPAINVNDSVTKSKNDNKYGCRHS
LNDAIKRGTDHLLSGKQALVIGYGDVGKGSSQSLRQEGMIVKVAEVDPIC
AMQACMDGFEVVSPYKNGINDGTEASIDAALLGKIDLIVTTTGNVNVCDA
NMLKALKKRAVVCNIGHFDNEIDTAFMRKNWAWEEVKPQVHKIHRTGKDG
FDAHNDDYLILLAEGRLVNLGNATGHPSRIMDGSFANQVLAQIHLFEQKY
ADLPAAEKAKRLSVEVLPKKLDEEVALEMVKGFGGVVTQLTPKQAEYIGV
SVEGPFKPDTYRY
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 C Residue 504 [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 E430 V431 E434
Binding residue
(residue number reindexed from 1)		A31 G34 L35 E424 V425 E428
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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