Structure of PDB 4imx Chain B Binding Site BS05

Receptor Information
>4imx Chain B (length=405) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRKLPAEQLLS
QARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAK
QAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLR
SAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCI
QHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAA
LGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNI
LEDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATV
SFMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRY
QPDPW
Ligand information
Ligand ID1EV
InChIInChI=1S/C23H25N5/c1-15-7-20(27-22(25)9-15)5-3-17-11-18(13-19(12-17)14-24)4-6-21-8-16(2)10-23(26)28-21/h7-13H,3-6H2,1-2H3,(H2,25,27)(H2,26,28)
InChIKeyIXUSJKAERUMZME-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cc(c2)C#N)CCc3cc(cc(n3)N)C
ACDLabs 12.01N#Cc1cc(cc(c1)CCc2nc(N)cc(c2)C)CCc3nc(N)cc(c3)C
CACTVS 3.370Cc1cc(N)nc(CCc2cc(CCc3cc(C)cc(N)n3)cc(c2)C#N)c1
FormulaC23 H25 N5
Name3,5-bis[2-(6-amino-4-methylpyridin-2-yl)ethyl]benzonitrile
ChEMBLCHEMBL2326361
DrugBank
ZINCZINC000095584273
PDB chain4imx Chain B Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4imx Structure-guided design of selective inhibitors of neuronal nitric oxide synthase.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		S248 Q249 P336 V338 W358 E363 W449 Y477
Binding residue
(residue number reindexed from 1)		S171 Q172 P259 V261 W281 E286 W372 Y400
Annotation score1
Binding affinityMOAD: Ki=26.4uM
BindingDB: Ki=26400nM
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:4imx, PDBe:4imx, PDBj:4imx
PDBsum4imx
PubMed23451760
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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