Structure of PDB 8cg1 Chain H Binding Site BS03

Receptor Information
>8cg1 Chain H (length=461) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GFTDYKVADITLAAWGRRELIIAESEMPALMGLRRKYAGQQPLKGAKILG
CIHMTIQTGVLIETLVALGAEVRWSSCNIFSTQDQAAAAIAAAGIPVFAW
KGETEEEYEWCIEQTILKDGQPWDANMVLDDGGDLTEILHKKYPQMLERI
HGITEETTTGVHRLLDMLKNGTLKVPAINVNDSVTKSKNDNKYGCRHSLN
DAIKRGTDHLLSGKQALVIGYGDVGKGSSQSLRQEGMIVKVAEVDPICAM
QACMDGFEVVSPYKNGINDGTEASIDAALLGKIDLIVTTTGNVNVCDANM
LKALKKRAVVCNIGHFDNEIDTAFMRKNWAWEEVKPQVHKIHRTGKDGFD
AHNDDYLILLAEGRLVNLGNATGHPSRIMDGSFANQVLAQIHLFEQKYAD
LPAAEKAKRLSVEVLPKKLDEEVALEMVKGFGGVVTQLTPKQAEYIGVSV
EGPFKPDTYRY
Ligand information
Ligand IDSZA
InChIInChI=1S/C12H12N2OS/c15-12(10-3-6-13-7-4-10)14-8-5-11-2-1-9-16-11/h1-4,6-7,9H,5,8H2,(H,14,15)
InChIKeyMBRRKSONRBUYSE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C(NCCc1sccc1)c2ccncc2
OpenEye OEToolkits 2.0.6c1cc(sc1)CCNC(=O)c2ccncc2
FormulaC12 H12 N2 O S
Name~{N}-(2-thiophen-2-ylethyl)pyridine-4-carboxamide
ChEMBL
DrugBank
ZINCZINC000036622743
PDB chain8cg1 Chain H Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8cg1 Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with fragment F2X-Entry H12
Resolution2.02 Å
Binding residue
(original residue number in PDB)		L41 K44 E430
Binding residue
(residue number reindexed from 1)		L33 K36 E422
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:8cg1, PDBe:8cg1, PDBj:8cg1
PDBsum8cg1
PubMed
UniProtQ9I685|SAHH_PSEAE Adenosylhomocysteinase (Gene Name=ahcY)

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