Structure of PDB 6ngw Chain A Binding Site BS03

Receptor Information
>6ngw Chain A (length=410) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSVRTKDQLFP
LAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAK
HAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLR
SAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICI
QQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKD
LGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNI
LEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATE
SFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEY
QPDPWNTHVW
Ligand information
Ligand IDKMS
InChIInChI=1S/C19H24F3N3/c1-12-9-15(24-16(23)10-12)7-6-14-11-13(5-4-8-25(2)3)17(20)19(22)18(14)21/h9-11H,4-8H2,1-3H3,(H2,23,24)
InChIKeyQBZKHLSOLPLXGI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(nc(c1)N)CCc2cc(c(c(c2F)F)F)CCCN(C)C
CACTVS 3.385CN(C)CCCc1cc(CCc2cc(C)cc(N)n2)c(F)c(F)c1F
ACDLabs 12.01c2(cc(C)cc(CCc1c(F)c(F)c(c(c1)CCCN(C)C)F)n2)N
FormulaC19 H24 F3 N3
Name6-(2-{5-[3-(dimethylamino)propyl]-2,3,4-trifluorophenyl}ethyl)-4-methylpyridin-2-amine
ChEMBLCHEMBL4548400
DrugBank
ZINC
PDB chain6ngw Chain A 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]
PDB6ngw Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
Resolution1.858 Å
Binding residue
(original residue number in PDB)		P565 V567 N569 F584 S585 W587 E592 Y706
Binding residue
(residue number reindexed from 1)		P259 V261 N263 F278 S279 W281 E286 Y400
Annotation score1
Binding affinityMOAD: Ki=45nM
BindingDB: Ki=45nM
Enzymatic activity
Catalytic site (original residue number in PDB) C415 R418 W587 E592
Catalytic site (residue number reindexed from 1) C109 R112 W281 E286
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:6ngw, PDBe:6ngw, PDBj:6ngw
PDBsum6ngw
PubMed30802056
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

[Back to BioLiP]