Structure of PDB 6poz Chain B Binding Site BS03

Receptor Information
>6poz Chain B (length=402) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPAPEQLLSQAR
DFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAW
RNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAI
TVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHG
WTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGL
RWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILED
VAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATASFM
KHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPD
PW
Ligand information
Ligand IDOSD
InChIInChI=1S/C20H23N3O/c1-12(2)24-19-7-5-14(9-16(19)11-21)15-4-6-17-13(3)8-20(22)23-18(17)10-15/h4-10,12H,11,21H2,1-3H3,(H2,22,23)
InChIKeyRMUSFJBGBOTWMV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1(N)nc2c(c(c1)C)ccc(c2)c3cc(c(cc3)OC(C)C)CN
OpenEye OEToolkits 2.0.7Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OC(C)C)N
CACTVS 3.385CC(C)Oc1ccc(cc1CN)c2ccc3c(C)cc(N)nc3c2
FormulaC20 H23 N3 O
Name7-{3-(aminomethyl)-4-[(propan-2-yl)oxy]phenyl}-4-methylquinolin-2-amine
ChEMBLCHEMBL4465509
DrugBank
ZINC
PDB chain6poz Chain A Residue 510 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6poz First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		V104 W447
Binding residue
(residue number reindexed from 1)		V38 W369
Annotation score1
Binding affinityMOAD: Ki=20.2uM
BindingDB: Ki=20200nM
Enzymatic activity
Catalytic site (original residue number in PDB) C184 R187 W356 E361
Catalytic site (residue number reindexed from 1) C106 R109 W278 E283
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:6poz, PDBe:6poz, PDBj:6poz
PDBsum6poz
PubMed32302123
UniProtP29474|NOS3_HUMAN Nitric oxide synthase 3 (Gene Name=NOS3)

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