Structure of PDB 6aux Chain B Binding Site BS04

Receptor Information
>6aux 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 IDW82
InChIInChI=1S/C22H24FN3/c1-15-8-21(26-22(24)9-15)7-6-16-10-19(13-20(23)12-16)18-5-3-4-17(11-18)14-25-2/h3-5,8-13,25H,6-7,14H2,1-2H3,(H2,24,26)
InChIKeyGVTRYBJMAVPTHT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)c3cccc(c3)CNC
CACTVS 3.385CNCc1cccc(c1)c2cc(F)cc(CCc3cc(C)cc(N)n3)c2
ACDLabs 12.01c1(nc(cc(c1)C)CCc2cc(cc(c2)F)c3cc(ccc3)CNC)N
FormulaC22 H24 F N3
Name6-(2-{5-fluoro-3'-[(methylamino)methyl][1,1'-biphenyl]-3-yl}ethyl)-4-methylpyridin-2-amine
ChEMBLCHEMBL4062639
DrugBank
ZINC
PDB chain6aux 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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PDB6aux 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)		P565 V567 N569 F584 W587 E592
Binding residue
(residue number reindexed from 1)		P258 V260 N262 F277 W280 E285
Annotation score1
Binding affinityMOAD: Ki=44nM
BindingDB: Ki=44nM
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:6aux, PDBe:6aux, PDBj:6aux
PDBsum6aux
PubMed29091437
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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