Structure of PDB 3n6e Chain B Binding Site BS04

Receptor Information
>3n6e 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
GLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRDLCDPHRYNIL
EDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATVS
FMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRYQ
PDPW
Ligand information
Ligand IDXFN
InChIInChI=1S/C22H27N5/c1-14-7-19(26-21(24)9-14)5-3-16-11-17(13-18(23)12-16)4-6-20-8-15(2)10-22(25)27-20/h7-13H,3-6,23H2,1-2H3,(H2,24,26)(H2,25,27)
InChIKeyWZQDEYWNUPXXDO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1cc(N)nc(CCc2cc(N)cc(CCc3cc(C)cc(N)n3)c2)c1
ACDLabs 12.01n1c(N)cc(cc1CCc2cc(cc(N)c2)CCc3nc(N)cc(c3)C)C
OpenEye OEToolkits 1.7.0Cc1cc(nc(c1)N)CCc2cc(cc(c2)N)CCc3cc(cc(n3)N)C
FormulaC22 H27 N5
Name6,6'-[(5-aminobenzene-1,3-diyl)diethane-2,1-diyl]bis(4-methylpyridin-2-amine)
ChEMBLCHEMBL1615292
DrugBank
ZINCZINC000064744205
PDB chain3n6e 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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PDB3n6e Role of zinc in isoform-selective inhibitor binding to neuronal nitric oxide synthase .
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Q249 P336 V338 W358 E363 Y477
Binding residue
(residue number reindexed from 1)		Q171 P258 V260 W280 E285 Y399
Annotation score1
Binding affinityBindingDB: Ki=85nM
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:3n6e, PDBe:3n6e, PDBj:3n6e
PDBsum3n6e
PubMed21138269
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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