Structure of PDB 4jsk Chain A Binding Site BS03

Receptor Information
>4jsk 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
GLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNIL
EDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATVS
FMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRYQ
PDPW
Ligand information
Ligand IDQJ2
InChIInChI=1S/C17H24N4/c1-12-8-14(20-16(18)10-12)6-4-3-5-7-15-9-13(2)11-17(19)21-15/h8-11H,3-7H2,1-2H3,(H2,18,20)(H2,19,21)
InChIKeyUWCJUMUVUHRQQV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1cc(N)nc(CCCCCc2cc(C)cc(N)n2)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCCCCc2cc(cc(n2)N)C
ACDLabs 12.01n1c(N)cc(cc1CCCCCc2nc(N)cc(c2)C)C
FormulaC17 H24 N4
Name6,6'-pentane-1,5-diylbis(4-methylpyridin-2-amine)
ChEMBLCHEMBL2414426
DrugBank
ZINCZINC000095921097
PDB chain4jsk Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4jsk In search of potent and selective inhibitors of neuronal nitric oxide synthase with more simple structures.
Resolution2.28 Å
Binding residue
(original residue number in PDB)		P336 V338 N340 M341 F355 W358 E363 Y477
Binding residue
(residue number reindexed from 1)		P258 V260 N262 M263 F277 W280 E285 Y399
Annotation score1
Binding affinityMOAD: Ki=979nM
BindingDB: Ki=979nM
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:4jsk, PDBe:4jsk, PDBj:4jsk
PDBsum4jsk
PubMed23867386
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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