Structure of PDB 6cie Chain A Binding Site BS03

Receptor Information
>6cie Chain A (length=401) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRPEQLLSQARD
FINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWR
NAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAIT
VFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGW
TPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLR
WYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDV
AVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATASFMK
HLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDP
W
Ligand information
Ligand ID7R2
InChIInChI=1S/C19H26N4S/c1-3-22(2)11-12-23-10-4-6-15-14-16(8-9-17(15)23)21-19(20)18-7-5-13-24-18/h5,7-9,13-14H,3-4,6,10-12H2,1-2H3,(H2,20,21)
InChIKeyGDMWZTBOBNMXTL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1(sccc1)/C(Nc3cc2CCCN(c2cc3)CCN(C)CC)=N
CACTVS 3.385CCN(C)CCN1CCCc2cc(NC(=N)c3sccc3)ccc12
OpenEye OEToolkits 2.0.6CCN(C)CCN1CCCc2c1ccc(c2)NC(=N)c3cccs3
OpenEye OEToolkits 2.0.6[H]/N=C(\c1cccs1)/Nc2ccc3c(c2)CCCN3CCN(C)CC
FormulaC19 H26 N4 S
NameN-(1-{2-[ethyl(methyl)amino]ethyl}-1,2,3,4-tetrahydroquinolin-6-yl)thiophene-2-carboximidamide
ChEMBLCHEMBL2219913
DrugBank
ZINCZINC000095552482
PDB chain6cie Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6cie Structural Basis for Isoform Selective Nitric Oxide Synthase Inhibition by Thiophene-2-carboximidamides.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		P334 V336 F353 S354 E361
Binding residue
(residue number reindexed from 1)		P255 V257 F274 S275 E282
Annotation score1
Binding affinityBindingDB: IC50=33300nM
Enzymatic activity
Catalytic site (original residue number in PDB) C184 R187 W356 E361
Catalytic site (residue number reindexed from 1) C105 R108 W277 E282
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:6cie, PDBe:6cie, PDBj:6cie
PDBsum6cie
PubMed30335983
UniProtP29474|NOS3_HUMAN Nitric oxide synthase 3 (Gene Name=NOS3)

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