Structure of PDB 6pn1 Chain B Binding Site BS04

Receptor Information
>6pn1 Chain B (length=411) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPVRTKDQLFPL
AKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKH
AWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRS
AITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQ
QGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDL
GLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNIL
EEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATES
FIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQ
PDPWNTHVWKG
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 chain6pn1 Chain B Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6pn1 First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
Resolution2.196 Å
Binding residue
(original residue number in PDB)		M336 V567 M570 W587 E592 W678 Y706
Binding residue
(residue number reindexed from 1)		M38 V260 M263 W280 E285 W371 Y399
Annotation score1
Binding affinityMOAD: Ki=0.072uM
BindingDB: Ki=72nM
Enzymatic activity
Catalytic site (original residue number in PDB) C415 R418 W587 E592
Catalytic site (residue number reindexed from 1) C108 R111 W280 E285
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:6pn1, PDBe:6pn1, PDBj:6pn1
PDBsum6pn1
PubMed32302123
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

[Back to BioLiP]