Structure of PDB 4d39 Chain A Binding Site BS03

Receptor Information
>4d39 Chain A (length=405) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRPAEQLLS
QARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAK
QAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLR
SAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCI
QHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAA
LGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNI
LEDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATV
SFMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRY
QPDPW
Ligand information
Ligand IDOLW
InChIInChI=1S/C17H16N6/c18-11-14-2-1-3-15(10-14)12-19-6-4-16-5-7-21-17(22-16)23-9-8-20-13-23/h1-3,5,7-10,13,19H,4,6,12H2
InChIKeyODSRQJVZWSSZFG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C#N)CNCCc2ccnc(n2)n3ccnc3
CACTVS 3.385N#Cc1cccc(CNCCc2ccnc(n2)n3ccnc3)c1
ACDLabs 12.01N#Cc1cccc(c1)CNCCc2nc(ncc2)n3ccnc3
FormulaC17 H16 N6
Name3-[({2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}amino)methyl]benzonitrile;
2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-N-(3-cyanobenzyl)ethan-1-amine
ChEMBLCHEMBL3547101
DrugBank
ZINCZINC000263620828
PDB chain4d39 Chain A Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4d39 Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V106 L107 Q249 P336 V338 Y477
Binding residue
(residue number reindexed from 1)		V40 L41 Q172 P259 V261 Y400
Annotation score1
Binding affinityMOAD: Ki=10.5uM
Enzymatic activity
Catalytic site (original residue number in PDB) C186 R189 W358 E363
Catalytic site (residue number reindexed from 1) C109 R112 W281 E286
Enzyme Commision number 1.14.13.39: nitric-oxide synthase (NADPH).
Gene Ontology
Molecular Function
GO:0004517 nitric-oxide synthase activity
Biological Process
GO:0006809 nitric oxide biosynthetic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4d39, PDBe:4d39, PDBj:4d39
PDBsum4d39
PubMed25489882
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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