Structure of PDB 4uh9 Chain A Binding Site BS03

Receptor Information
>4uh9 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 IDS85
InChIInChI=1S/C18H25FN4/c1-13-8-16(22-18(20)9-13)5-4-14-10-15(19)12-17(11-14)23(3)7-6-21-2/h8-12,21H,4-7H2,1-3H3,(H2,20,22)
InChIKeyZVNKMLXKHZSKMN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNCCN(C)c1cc(F)cc(CCc2cc(C)cc(N)n2)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)N(C)CCNC
FormulaC18 H25 F N4
NameN1-(3-(2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL)-5-FLUOROPHENYL)-N1,N2-DIMETHYLETHANE-1,2-DIAMINE
ChEMBLCHEMBL3586663
DrugBank
ZINCZINC000263621367
PDB chain4uh9 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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PDB4uh9 2-Aminopyridines with a Truncated Side Chain to Improve Human Neuronal Nitric Oxide Synthase Inhibitory Potency and Selectivity.
Resolution2.14 Å
Binding residue
(original residue number in PDB)		P336 V338 F355 W358 E363
Binding residue
(residue number reindexed from 1)		P258 V260 F277 W280 E285
Annotation score1
Binding affinityMOAD: Ki=30238nM
BindingDB: Ki=30238nM
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:4uh9, PDBe:4uh9, PDBj:4uh9
PDBsum4uh9
PubMed26120733
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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