Structure of PDB 6ngt Chain A Binding Site BS03

Receptor Information
>6ngt Chain A (length=407) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPTKDQLFPLAK
EFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAW
RNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAI
TIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQG
WKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGL
KWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEE
VAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFI
KHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPD
PWNTHVW
Ligand information
Ligand IDKL7
InChIInChI=1S/C19H25F2N3/c1-13-11-15(23-18(22)12-13)7-8-16-17(20)9-6-14(19(16)21)5-4-10-24(2)3/h6,9,11-12H,4-5,7-8,10H2,1-3H3,(H2,22,23)
InChIKeyMXQLPMXQTGKLHB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(nc(c1)N)CCc2c(ccc(c2F)CCCN(C)C)F
CACTVS 3.385CN(C)CCCc1ccc(F)c(CCc2cc(C)cc(N)n2)c1F
ACDLabs 12.01CN(C)CCCc1c(c(c(cc1)F)CCc2cc(cc(n2)N)C)F
FormulaC19 H25 F2 N3
Name6-(2-{3-[3-(dimethylamino)propyl]-2,6-difluorophenyl}ethyl)-4-methylpyridin-2-amine
ChEMBLCHEMBL4578540
DrugBank
ZINC
PDB chain6ngt 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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PDB6ngt Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
Resolution1.942 Å
Binding residue
(original residue number in PDB)		P565 V567 F584 S585 W587 E592 Y706
Binding residue
(residue number reindexed from 1)		P256 V258 F275 S276 W278 E283 Y397
Annotation score1
Binding affinityMOAD: Ki=60nM
BindingDB: Ki=60nM
Enzymatic activity
Catalytic site (original residue number in PDB) C415 R418 W587 E592
Catalytic site (residue number reindexed from 1) C106 R109 W278 E283
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:6ngt, PDBe:6ngt, PDBj:6ngt
PDBsum6ngt
PubMed30802056
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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