Structure of PDB 6aut Chain A Binding Site BS03

Receptor Information
>6aut 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 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 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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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 S585 W587 E592
Binding residue
(residue number reindexed from 1)		Q169 R172 P256 S276 W278 E283
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) 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
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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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