Structure of PDB 5ad4 Chain B Binding Site BS04

Receptor Information
>5ad4 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 ID6M8
InChIInChI=1S/C20H23N3O/c1-23(2)11-10-15-4-3-5-18(12-15)24-14-16-6-7-17-8-9-20(21)22-19(17)13-16/h3-9,12-13H,10-11,14H2,1-2H3,(H2,21,22)
InChIKeyTTZAIJYOUAIUID-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)CCc1cccc(OCc2ccc3ccc(N)nc3c2)c1
OpenEye OEToolkits 1.7.6CN(C)CCc1cccc(c1)OCc2ccc3ccc(nc3c2)N
FormulaC20 H23 N3 O
Name7-[[3-[2-(dimethylamino)ethyl]phenoxy]methyl]quinolin-2-amine
ChEMBLCHEMBL3736583
DrugBank
ZINCZINC000263621067
PDB chain5ad4 Chain B Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ad4 Phenyl Ether- and Aniline-Containing 2-Aminoquinolines as Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase.
Resolution1.981 Å
Binding residue
(original residue number in PDB)		M336 V567 E592 W678
Binding residue
(residue number reindexed from 1)		M38 V260 E285 W371
Annotation score1
Binding affinityMOAD: Ki=0.468uM
BindingDB: Ki=216nM
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:5ad4, PDBe:5ad4, PDBj:5ad4
PDBsum5ad4
PubMed26469213
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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