Structure of PDB 6ngj Chain A Binding Site BS03

Receptor Information
>6ngj Chain A (length=409) 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
PDPWNTHVW
Ligand information
Ligand IDKLY
InChIInChI=1S/C18H20FN3/c1-13-8-17(22-18(20)9-13)6-5-15-10-14(4-3-7-21-2)11-16(19)12-15/h8-12,21H,5-7H2,1-2H3,(H2,20,22)
InChIKeyYNFSNSWWKPMRND-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)C#CCNC
CACTVS 3.385CNCC#Cc1cc(F)cc(CCc2cc(C)cc(N)n2)c1
ACDLabs 12.01c2(cc(CCc1cc(C)cc(N)n1)cc(c2)F)C#CCNC
FormulaC18 H20 F N3
Name6-(2-{3-fluoro-5-[3-(methylamino)prop-1-yn-1-yl]phenyl}ethyl)-4-methylpyridin-2-amine
ChEMBLCHEMBL4588581
DrugBank
ZINC
PDB chain6ngj 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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PDB6ngj Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
Resolution1.756 Å
Binding residue
(original residue number in PDB)		P565 V567 F584 S585 W587 E592
Binding residue
(residue number reindexed from 1)		P258 V260 F277 S278 W280 E285
Annotation score1
Binding affinityMOAD: Ki=32nM
BindingDB: Ki=32nM
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:6ngj, PDBe:6ngj, PDBj:6ngj
PDBsum6ngj
PubMed30802056
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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