Structure of PDB 6pp0 Chain B Binding Site BS05

Receptor Information
>6pp0 Chain B (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 IDOUP
InChIInChI=1S/C22H25N3O/c1-14-9-22(24)25-20-11-17(5-7-19(14)20)16-6-8-21(18(10-16)12-23)26-13-15-3-2-4-15/h5-11,15H,2-4,12-13,23H2,1H3,(H2,24,25)
InChIKeyCOAPMJAWQNAPQG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(N)nc2cc(ccc12)c3ccc(OCC4CCC4)c(CN)c3
ACDLabs 12.01c2(cc(C)c1ccc(cc1n2)c3cc(c(cc3)OCC4CCC4)CN)N
OpenEye OEToolkits 2.0.7Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCC4CCC4)N
FormulaC22 H25 N3 O
Name7-[3-(aminomethyl)-4-(cyclobutylmethoxy)phenyl]-4-methylquinolin-2-amine
ChEMBLCHEMBL4521790
DrugBank
ZINC
PDB chain6pp0 Chain B Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6pp0 First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		F105 V336 W356 E361 W447
Binding residue
(residue number reindexed from 1)		F39 V259 W279 E284 W370
Annotation score1
Binding affinityMOAD: Ki=22.8uM
BindingDB: Ki=22800nM
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
View graph for
Biological Process
External links
PDB RCSB:6pp0, PDBe:6pp0, PDBj:6pp0
PDBsum6pp0
PubMed32302123
UniProtP29474|NOS3_HUMAN Nitric oxide synthase 3 (Gene Name=NOS3)

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