Structure of PDB 6pp2 Chain B Binding Site BS05

Receptor Information
>6pp2 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 IDOUM
InChIInChI=1S/C25H22N4O/c1-16-10-25(28)29-23-12-20(6-8-22(16)23)19-7-9-24(21(11-19)14-27)30-15-18-4-2-17(13-26)3-5-18/h2-12H,14-15,27H2,1H3,(H2,28,29)
InChIKeyPKODNLRUHCVLDH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCc4ccc(cc4)C#N)N
CACTVS 3.385Cc1cc(N)nc2cc(ccc12)c3ccc(OCc4ccc(cc4)C#N)c(CN)c3
ACDLabs 12.01c21c(c(cc(n1)N)C)ccc(c2)c3ccc(c(CN)c3)OCc4ccc(cc4)C#N
FormulaC25 H22 N4 O
Name4-{[2-(aminomethyl)-4-(2-amino-4-methylquinolin-7-yl)phenoxy]methyl}benzonitrile
ChEMBLCHEMBL4473567
DrugBank
ZINC
PDB chain6pp2 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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PDB6pp2 First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
Resolution2.02 Å
Binding residue
(original residue number in PDB)		V336 F353 W356 E361 H371 W447
Binding residue
(residue number reindexed from 1)		V259 F276 W279 E284 H294 W370
Annotation score1
Binding affinityMOAD: Ki=8.31uM
BindingDB: Ki=8310nM
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:6pp2, PDBe:6pp2, PDBj:6pp2
PDBsum6pp2
PubMed32302123
UniProtP29474|NOS3_HUMAN Nitric oxide synthase 3 (Gene Name=NOS3)

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