Structure of PDB 6aut Chain B Binding Site BS05

Receptor Information
>6aut 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 IDW69
InChIInChI=1S/C19H26FN3/c1-14-9-18(22-19(21)10-14)7-6-16-11-15(12-17(20)13-16)5-4-8-23(2)3/h9-13H,4-8H2,1-3H3,(H2,21,22)
InChIKeyQAFLXFWRGFNYKW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CCCN(C)C
CACTVS 3.385CN(C)CCCc1cc(F)cc(CCc2cc(C)cc(N)n2)c1
ACDLabs 12.01Fc1cc(cc(c1)CCCN(C)C)CCc2cc(cc(n2)N)C
FormulaC19 H26 F N3
Name6-(2-{3-[3-(dimethylamino)propyl]-5-fluorophenyl}ethyl)-4-methylpyridin-2-amine
ChEMBLCHEMBL4094689
DrugBank
ZINC
PDB chain6aut Chain B Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6aut Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with a Fluorobenzene Linker.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Q478 R481 P565 F584 S585 W587 E592
Binding residue
(residue number reindexed from 1)		Q171 R174 P258 F277 S278 W280 E285
Annotation score1
Binding affinityMOAD: Ki=26nM
BindingDB: Ki=26nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6aut, PDBe:6aut, PDBj:6aut
PDBsum6aut
PubMed29091437
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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