Structure of PDB 6ngv Chain A Binding Site BS03

Receptor Information
>6ngv Chain A (length=414) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSQHTRVRTKD
QLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELI
YGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNK
GNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFT
EICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFD
WFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNS
RYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHH
SATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTP
SFEYQPDPWNTHVW
Ligand information
Ligand IDKMM
InChIInChI=1S/C19H24F3N3/c1-12-9-14(24-17(23)10-12)6-7-15-18(21)13(5-4-8-25(2)3)11-16(20)19(15)22/h9-11H,4-8H2,1-3H3,(H2,23,24)
InChIKeyZAJCMGYRPZNQGR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)CCCc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1F
ACDLabs 12.01c2(CCc1cc(C)cc(n1)N)c(c(CCCN(C)C)cc(c2F)F)F
OpenEye OEToolkits 2.0.6Cc1cc(nc(c1)N)CCc2c(c(cc(c2F)F)CCCN(C)C)F
FormulaC19 H24 F3 N3
Name6-(2-{3-[3-(dimethylamino)propyl]-2,5,6-trifluorophenyl}ethyl)-4-methylpyridin-2-amine
ChEMBLCHEMBL4455796
DrugBank
ZINC
PDB chain6ngv 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

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PDB6ngv Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
Resolution1.829 Å
Binding residue
(original residue number in PDB)		P565 V567 F584 S585 W587 E592 Y706
Binding residue
(residue number reindexed from 1)		P263 V265 F282 S283 W285 E290 Y404
Annotation score1
Binding affinityMOAD: Ki=47nM
BindingDB: Ki=47nM
Enzymatic activity
Catalytic site (original residue number in PDB) C415 R418 W587 E592
Catalytic site (residue number reindexed from 1) C113 R116 W285 E290
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:6ngv, PDBe:6ngv, PDBj:6ngv
PDBsum6ngv
PubMed30802056
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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