Structure of PDB 6auv Chain B Binding Site BS05

Receptor Information
>6auv Chain B (length=413) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CPRFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPVRTKDQLF
PLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGA
KHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNL
RSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEIC
IQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFK
DLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYN
ILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSAT
ESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFE
YQPDPWNTHVWKG
Ligand information
Ligand IDW79
InChIInChI=1S/C21H24N4/c1-15-8-20(25-21(22)9-15)7-6-17-11-19(14-24-13-17)18-5-3-4-16(10-18)12-23-2/h3-5,8-11,13-14,23H,6-7,12H2,1-2H3,(H2,22,25)
InChIKeyMGNVQSKYSZRQCR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Nc1nc(cc(c1)C)CCc2cc(cnc2)c3cccc(c3)CNC
CACTVS 3.385CNCc1cccc(c1)c2cncc(CCc3cc(C)cc(N)n3)c2
OpenEye OEToolkits 2.0.6Cc1cc(nc(c1)N)CCc2cc(cnc2)c3cccc(c3)CNC
FormulaC21 H24 N4
Name4-methyl-6-[2-(5-{3-[(methylamino)methyl]phenyl}pyridin-3-yl)ethyl]pyridin-2-amine
ChEMBLCHEMBL4071288
DrugBank
ZINC
PDB chain6auv Chain B 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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PDB6auv Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with a Fluorobenzene Linker.
Resolution1.76 Å
Binding residue
(original residue number in PDB)		Q478 R481 Y562 P565 F584 W587 E592 R603
Binding residue
(residue number reindexed from 1)		Q173 R176 Y257 P260 F279 W282 E287 R298
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) C110 R113 W282 E287
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:6auv, PDBe:6auv, PDBj:6auv
PDBsum6auv
PubMed29091437
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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