Structure of PDB 6pn3 Chain B Binding Site BS04

Receptor Information
>6pn3 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 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 chain6pn3 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]
PDB6pn3 First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		V567 F584 W587 E592 W678 Y706
Binding residue
(residue number reindexed from 1)		V260 F277 W280 E285 W371 Y399
Annotation score1
Binding affinityMOAD: Ki=0.049uM
BindingDB: Ki=49nM
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:6pn3, PDBe:6pn3, PDBj:6pn3
PDBsum6pn3
PubMed32302123
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

[Back to BioLiP]