Structure of PDB 6nh6 Chain D Binding Site BS04

Receptor Information
>6nh6 Chain D (length=403) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRAPEQLLSQA
RDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQA
WRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSA
ITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQH
GWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALG
LRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILE
DVAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATASF
MKHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQP
DPW
Ligand information
Ligand IDKL7
InChIInChI=1S/C19H25F2N3/c1-13-11-15(23-18(22)12-13)7-8-16-17(20)9-6-14(19(16)21)5-4-10-24(2)3/h6,9,11-12H,4-5,7-8,10H2,1-3H3,(H2,22,23)
InChIKeyMXQLPMXQTGKLHB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(nc(c1)N)CCc2c(ccc(c2F)CCCN(C)C)F
CACTVS 3.385CN(C)CCCc1ccc(F)c(CCc2cc(C)cc(N)n2)c1F
ACDLabs 12.01CN(C)CCCc1c(c(c(cc1)F)CCc2cc(cc(n2)N)C)F
FormulaC19 H25 F2 N3
Name6-(2-{3-[3-(dimethylamino)propyl]-2,6-difluorophenyl}ethyl)-4-methylpyridin-2-amine
ChEMBLCHEMBL4578540
DrugBank
ZINC
PDB chain6nh6 Chain D Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6nh6 Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
Resolution2.189 Å
Binding residue
(original residue number in PDB)		P334 V336 F353 E361 W447
Binding residue
(residue number reindexed from 1)		P257 V259 F276 E284 W370
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C184 R187 W356 E361
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:6nh6, PDBe:6nh6, PDBj:6nh6
PDBsum6nh6
PubMed30802056
UniProtP29474|NOS3_HUMAN Nitric oxide synthase 3 (Gene Name=NOS3)

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