Structure of PDB 3n6g Chain B Binding Site BS04

Receptor Information
>3n6g 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]
KFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRPPAEQLLSQ
ARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQ
AWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRS
AITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQ
HGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAAL
GLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRDLCDPHRYNIL
EDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATVS
FMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRYQ
PDPW
Ligand information
Ligand IDXFK
InChIInChI=1S/C21H25N5/c1-14-7-19(26-20(22)8-14)6-5-18-10-17(12-24-13-18)4-3-16-9-15(2)25-21(23)11-16/h7-13H,3-6H2,1-2H3,(H2,22,26)(H2,23,25)
InChIKeyRDXKSGCNYFTVRW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1cc(N)nc(CCc2cncc(CCc3cc(C)nc(N)c3)c2)c1
ACDLabs 12.01n1c(cc(cc1N)CCc2cc(cnc2)CCc3nc(N)cc(c3)C)C
OpenEye OEToolkits 1.7.0Cc1cc(nc(c1)N)CCc2cc(cnc2)CCc3cc(nc(c3)N)C
FormulaC21 H25 N5
Name6-(2-{5-[2-(2-amino-6-methylpyridin-4-yl)ethyl]pyridin-3-yl}ethyl)-4-methylpyridin-2-amine
ChEMBLCHEMBL1615289
DrugBank
ZINCZINC000064744249
PDB chain3n6g 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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PDB3n6g Role of zinc in isoform-selective inhibitor binding to neuronal nitric oxide synthase .
Resolution2.21 Å
Binding residue
(original residue number in PDB)		L107 Q249 P336 V338 F355 W358 E363 Y477
Binding residue
(residue number reindexed from 1)		L39 Q171 P258 V260 F277 W280 E285 Y399
Annotation score1
Binding affinityBindingDB: Ki=103nM
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:3n6g, PDBe:3n6g, PDBj:3n6g
PDBsum3n6g
PubMed21138269
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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