Structure of PDB 4d36 Chain B Binding Site BS05

Receptor Information
>4d36 Chain B (length=404) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRKPAEQLLSQ
ARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQ
AWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRS
AITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQ
HGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAAL
GLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNIL
EDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATVS
FMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRYQ
PDPW
Ligand information
Ligand IDHLW
InChIInChI=1S/C18H20ClN5/c19-16-5-1-3-15(13-16)4-2-8-20-9-6-17-7-10-22-18(23-17)24-12-11-21-14-24/h1,3,5,7,10-14,20H,2,4,6,8-9H2
InChIKeyVPDCBONBBAYCIG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1cccc(CCCNCCc2ccnc(n2)n3ccnc3)c1
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Cl)CCCNCCc2ccnc(n2)n3ccnc3
ACDLabs 12.01Clc1cccc(c1)CCCNCCc2nc(ncc2)n3ccnc3
FormulaC18 H20 Cl N5
Name3-(3-chlorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine;
N-2-(2-(1H-IMIDAZOL-1-YL)PYRIMIDIN-4-YL)ETHYL-3-(3-CHLOROPHENYL)PROPAN-1-AMINE
ChEMBLCHEMBL3547108
DrugBank
ZINCZINC000263621135
PDB chain4d36 Chain B Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4d36 Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase.
Resolution2.052 Å
Binding residue
(original residue number in PDB)		L107 Q249 P336 V338
Binding residue
(residue number reindexed from 1)		L39 Q171 P258 V260
Annotation score1
Binding affinityMOAD: Ki=8.1uM
Enzymatic activity
Catalytic site (original residue number in PDB) C186 R189 W358 E363
Catalytic site (residue number reindexed from 1) C108 R111 W280 E285
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:4d36, PDBe:4d36, PDBj:4d36
PDBsum4d36
PubMed25489882
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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