Structure of PDB 4jsm Chain A Binding Site BS03

Receptor Information
>4jsm Chain A (length=406) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRKPAEQLL
SQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGA
KQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNL
RSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELC
IQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFA
ALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYN
ILEDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAAT
VSFMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFR
YQPDPW
Ligand information
Ligand IDQJ7
InChIInChI=1S/C21H23FN4O/c1-15-7-19(26-21(23)8-15)14-27-20-10-17(12-25-13-20)11-24-6-5-16-3-2-4-18(22)9-16/h2-4,7-10,12-13,24H,5-6,11,14H2,1H3,(H2,23,26)
InChIKeyIGLNPZZNPBQOMM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc1cccc(c1)CCNCc3cc(OCc2nc(N)cc(c2)C)cnc3
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)COc2cc(cnc2)CNCCc3cccc(c3)F
CACTVS 3.370Cc1cc(N)nc(COc2cncc(CNCCc3cccc(F)c3)c2)c1
FormulaC21 H23 F N4 O
Name6-({[5-({[2-(3-fluorophenyl)ethyl]amino}methyl)pyridin-3-yl]oxy}methyl)-4-methylpyridin-2-amine
ChEMBLCHEMBL2414437
DrugBank
ZINCZINC000095921103
PDB chain4jsm 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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PDB4jsm In search of potent and selective inhibitors of neuronal nitric oxide synthase with more simple structures.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		V338 F355 W358 E363 Y477
Binding residue
(residue number reindexed from 1)		V262 F279 W282 E287 Y401
Annotation score1
Binding affinityMOAD: Ki=10366nM
BindingDB: Ki=10366nM
Enzymatic activity
Catalytic site (original residue number in PDB) C186 R189 W358 E363
Catalytic site (residue number reindexed from 1) C110 R113 W282 E287
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:4jsm, PDBe:4jsm, PDBj:4jsm
PDBsum4jsm
PubMed23867386
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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