Structure of PDB 3n6g Chain A Binding Site BS02

Receptor Information
>3n6g 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
LGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRDLCDPHRYNI
LEDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATV
SFMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRY
QPDPW
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 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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PDB3n6g Role of zinc in isoform-selective inhibitor binding to neuronal nitric oxide synthase .
Resolution2.21 Å
Binding residue
(original residue number in PDB)		Q249 P336 V338 F355 E363
Binding residue
(residue number reindexed from 1)		Q172 P259 V261 F278 E286
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) 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
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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