Structure of PDB 6png Chain B Binding Site BS01

Receptor Information
>6png Chain B (length=409) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPATKDQLFPLA
KEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHA
WRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSA
ITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQ
GWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLG
LKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILE
EVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESF
IKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQP
DPWNTHVWK
Ligand information
Ligand IDOSG
InChIInChI=1S/C20H23N3O/c1-3-8-24-19-7-5-14(10-16(19)12-21)15-4-6-17-13(2)9-20(22)23-18(17)11-15/h4-7,9-11H,3,8,12,21H2,1-2H3,(H2,22,23)
InChIKeyWKYWHPWEQYJUAT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c21nc(N)cc(c1ccc(c2)c3ccc(OCCC)c(c3)CN)C
OpenEye OEToolkits 2.0.7CCCOc1ccc(cc1CN)c2ccc3c(cc(nc3c2)N)C
CACTVS 3.385CCCOc1ccc(cc1CN)c2ccc3c(C)cc(N)nc3c2
FormulaC20 H23 N3 O
Name7-[3-(aminomethyl)-4-propoxyphenyl]-4-methylquinolin-2-amine
ChEMBLCHEMBL4588416
DrugBank
ZINC
PDB chain6png Chain A Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6png First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
Resolution1.775 Å
Binding residue
(original residue number in PDB)		M341 V682 W683
Binding residue
(residue number reindexed from 1)		M38 V369 W370
Annotation score1
Binding affinityMOAD: Ki=0.058uM
BindingDB: Ki=58nM
Enzymatic activity
Catalytic site (original residue number in PDB) C420 R423 W592 E597
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:6png, PDBe:6png, PDBj:6png
PDBsum6png
PubMed32302123
UniProtP29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)

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