Structure of PDB 4jsj Chain B Binding Site BS05

Receptor Information
>4jsj 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 IDQJ7
InChIInChI=1S/C21H23FN4O/c1-15-7-19(26-21(23)8-15)14-27-20-10-17(12-25-13-20)11-24-6-5-16-3-2-4-18(22)9-16/h2-4,7-10,12-13,24H,5-6,11,14H2,1H3,(H2,23,26)
InChIKeyIGLNPZZNPBQOMM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc1cccc(c1)CCNCc3cc(OCc2nc(N)cc(c2)C)cnc3
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)COc2cc(cnc2)CNCCc3cccc(c3)F
CACTVS 3.370Cc1cc(N)nc(COc2cncc(CNCCc3cccc(F)c3)c2)c1
FormulaC21 H23 F N4 O
Name6-({[5-({[2-(3-fluorophenyl)ethyl]amino}methyl)pyridin-3-yl]oxy}methyl)-4-methylpyridin-2-amine
ChEMBLCHEMBL2414437
DrugBank
ZINCZINC000095921103
PDB chain4jsj 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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PDB4jsj In search of potent and selective inhibitors of neuronal nitric oxide synthase with more simple structures.
Resolution1.92 Å
Binding residue
(original residue number in PDB)		M336 Q478 P565 V567 F584 W587 E592
Binding residue
(residue number reindexed from 1)		M38 Q171 P258 V260 F277 W280 E285
Annotation score1
Binding affinityMOAD: Ki=140nM
BindingDB: Ki=140nM
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:4jsj, PDBe:4jsj, PDBj:4jsj
PDBsum4jsj
PubMed23867386
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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