Structure of PDB 4uha Chain A Binding Site BS03

Receptor Information
>4uha 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 IDQ1T
InChIInChI=1S/C19H25N5/c1-14-8-17(23-19(21)9-14)5-4-15-10-16(13-20)12-18(11-15)24(3)7-6-22-2/h8-12,22H,4-7H2,1-3H3,(H2,21,23)
InChIKeyRYFZEWNGJTVNMY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNCCN(C)c1cc(CCc2cc(C)cc(N)n2)cc(c1)C#N
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cc(c2)N(C)CCNC)C#N
FormulaC19 H25 N5
Name3-(2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL)-5-(METHYL(2-(METHYLAMINO)ETHYL)AMINO)BENZONITRILE
ChEMBLCHEMBL3586664
DrugBank
ZINCZINC000263621012
PDB chain4uha 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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PDB4uha 2-Aminopyridines with a Truncated Side Chain To Improve Human Neuronal Nitric Oxide Synthase Inhibitory Potency and Selectivity.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		P336 V338 F355 W358 E363 R367
Binding residue
(residue number reindexed from 1)		P258 V260 F277 W280 E285 R289
Annotation score1
Binding affinityMOAD: Ki=24950nM
BindingDB: Ki=24950nM
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:4uha, PDBe:4uha, PDBj:4uha
PDBsum4uha
PubMed26120733
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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