Structure of PDB 4d3a Chain A Binding Site BS03

Receptor Information
>4d3a 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 ID7F5
InChIInChI=1S/C19H22FN5/c1-15-13-22-14-25(15)19-23-11-8-18(24-19)7-10-21-9-3-5-16-4-2-6-17(20)12-16/h2,4,6,8,11-14,21H,3,5,7,9-10H2,1H3
InChIKeyXNNXUOKGLOGLRV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cncn1c2nccc(n2)CCNCCCc3cccc(c3)F
CACTVS 3.385Cc1cncn1c2nccc(CCNCCCc3cccc(F)c3)n2
ACDLabs 12.01Fc1cccc(c1)CCCNCCc2nc(ncc2)n3c(cnc3)C
FormulaC19 H22 F N5
Name3-(3-fluorophenyl)-N-{2-[2-(5-methyl-1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine
ChEMBLCHEMBL3547160
DrugBank
ZINCZINC000263621227
PDB chain4d3a 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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PDB4d3a Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase.
Resolution2.252 Å
Binding residue
(original residue number in PDB)		V106 Q249 P336 A337 V338 F355
Binding residue
(residue number reindexed from 1)		V40 Q172 P259 A260 V261 F278
Annotation score1
Binding affinityMOAD: Ki=15.4uM
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:4d3a, PDBe:4d3a, PDBj:4d3a
PDBsum4d3a
PubMed25489882
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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