Structure of PDB 3n6c Chain A Binding Site BS03

Receptor Information
>3n6c Chain A (length=404) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPPAEQLLSQ
ARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQ
AWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRS
AITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQ
HGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAAL
GLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPSRYNIL
EDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATVS
FMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRYQ
PDPW
Ligand information
Ligand IDXFM
InChIInChI=1S/C21H25N5/c1-14-10-19(26-20(22)11-14)9-8-18-5-3-4-17(25-18)7-6-16-12-15(2)24-21(23)13-16/h3-5,10-13H,6-9H2,1-2H3,(H2,22,26)(H2,23,24)
InChIKeyZMKGFXFDYMNDSP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)n2)c1
OpenEye OEToolkits 1.7.0Cc1cc(nc(c1)N)CCc2cccc(n2)CCc3cc(nc(c3)N)C
ACDLabs 12.01n1c(cc(cc1N)CCc2nc(ccc2)CCc3nc(N)cc(c3)C)C
FormulaC21 H25 N5
Name6-(2-{6-[2-(2-amino-6-methylpyridin-4-yl)ethyl]pyridin-2-yl}ethyl)-4-methylpyridin-2-amine
ChEMBLCHEMBL1615291
DrugBank
ZINCZINC000064744296
PDB chain3n6c Chain A Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3n6c Role of zinc in isoform-selective inhibitor binding to neuronal nitric oxide synthase .
Resolution3.06 Å
Binding residue
(original residue number in PDB)		P336 V338 W358 E363 Y477
Binding residue
(residue number reindexed from 1)		P258 V260 W280 E285 Y399
Annotation score1
Binding affinityBindingDB: Ki=195nM
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
View graph for
Biological Process
External links
PDB RCSB:3n6c, PDBe:3n6c, PDBj:3n6c
PDBsum3n6c
PubMed21138269
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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