Structure of PDB 6pp3 Chain D Binding Site BS05

Receptor Information
>6pp3 Chain D (length=401) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPAPEQLLSQARD
FINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWR
NAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAIT
VFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGW
TPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLR
WYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDV
AVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATASFMK
HLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDP
W
Ligand information
Ligand IDOS7
InChIInChI=1S/C23H22N4O/c1-15-10-23(25)27-21-12-17(5-7-20(15)21)16-6-8-22(18(11-16)13-24)28-14-19-4-2-3-9-26-19/h2-12H,13-14,24H2,1H3,(H2,25,27)
InChIKeyIYSGQZIVZRDDAE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c41c(c(cc(n1)N)C)ccc(c2cc(c(cc2)OCc3ccccn3)CN)c4
CACTVS 3.385Cc1cc(N)nc2cc(ccc12)c3ccc(OCc4ccccn4)c(CN)c3
OpenEye OEToolkits 2.0.7Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCc4ccccn4)N
FormulaC23 H22 N4 O
Name7-{3-(aminomethyl)-4-[(pyridin-2-yl)methoxy]phenyl}-4-methylquinolin-2-amine
ChEMBLCHEMBL4535045
DrugBank
ZINC
PDB chain6pp3 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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PDB6pp3 First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		F105 Q247 P334 V336 F353 W356 E361 W447
Binding residue
(residue number reindexed from 1)		F38 Q168 P255 V257 F274 W277 E282 W368
Annotation score1
Binding affinityMOAD: Ki=23.7uM
BindingDB: Ki=23700nM
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:6pp3, PDBe:6pp3, PDBj:6pp3
PDBsum6pp3
PubMed32302123
UniProtP29474|NOS3_HUMAN Nitric oxide synthase 3 (Gene Name=NOS3)

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