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Structure of PDB 3n5q Chain B Binding Site BS05

Receptor Information
>3n5q Chain B (length=403) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRKAEQLLSQA
RDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQA
WRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSA
ITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQH
GWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALG
LRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILE
DVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATVSF
MKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRYQP
DPW
Ligand information
Ligand IDXFN
InChIInChI=1S/C22H27N5/c1-14-7-19(26-21(24)9-14)5-3-16-11-17(13-18(23)12-16)4-6-20-8-15(2)10-22(25)27-20/h7-13H,3-6,23H2,1-2H3,(H2,24,26)(H2,25,27)
InChIKeyWZQDEYWNUPXXDO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1cc(N)nc(CCc2cc(N)cc(CCc3cc(C)cc(N)n3)c2)c1
ACDLabs 12.01n1c(N)cc(cc1CCc2cc(cc(N)c2)CCc3nc(N)cc(c3)C)C
OpenEye OEToolkits 1.7.0Cc1cc(nc(c1)N)CCc2cc(cc(c2)N)CCc3cc(cc(n3)N)C
FormulaC22 H27 N5
Name6,6'-[(5-aminobenzene-1,3-diyl)diethane-2,1-diyl]bis(4-methylpyridin-2-amine)
ChEMBLCHEMBL1615292
DrugBank
ZINCZINC000064744205
PDB chain3n5q Chain B Residue 800 [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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PDB3n5q Role of zinc in isoform-selective inhibitor binding to neuronal nitric oxide synthase .
Resolution2.9 Å
Binding residue
(original residue number in PDB)		P336 V338 F355 W358 E363 W449 Y477
Binding residue
(residue number reindexed from 1)		P257 V259 F276 W279 E284 W370 Y398
Annotation score1
Binding affinityBindingDB: Ki=4950nM
Enzymatic activity
Catalytic site (original residue number in PDB) C186 R189 W358 E363
Catalytic site (residue number reindexed from 1) C107 R110 W279 E284
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:3n5q, PDBe:3n5q, PDBj:3n5q
PDBsum3n5q
PubMed21138269
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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