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BioLiP

Structure of PDB 5ade Chain B Binding Site BS05

Receptor Information
>5ade 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]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIVLPVRTKDQLFPL
AKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKH
AWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRS
AITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQ
QGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDL
GLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRNYCDNSRYNIL
EEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATES
FIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQ
PDPWNTHVWKG
Ligand information
Ligand IDXEB
InChIInChI=1S/C18H18ClN3O/c1-21-10-14-9-15(5-6-16(14)19)23-11-12-2-3-13-4-7-18(20)22-17(13)8-12/h2-9,21H,10-11H2,1H3,(H2,20,22)
InChIKeySVDORCPNIHFYFA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CNCc1cc(ccc1Cl)OCc2ccc3ccc(nc3c2)N
CACTVS 3.385CNCc1cc(OCc2ccc3ccc(N)nc3c2)ccc1Cl
FormulaC18 H18 Cl N3 O
Name7-[[4-chloranyl-3-(methylaminomethyl)phenoxy]methyl]quinolin-2-amine
ChEMBLCHEMBL3736597
DrugBank
ZINCZINC000263621060
PDB chain5ade Chain B Residue 800 [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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PDB5ade Phenyl Ether- and Aniline-Containing 2-Aminoquinolines as Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		V336 V567 W587 E592 Y706
Binding residue
(residue number reindexed from 1)		V38 V260 W280 E285 Y399
Annotation score1
Binding affinityBindingDB: Ki=58nM
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:5ade, PDBe:5ade, PDBj:5ade
PDBsum5ade
PubMed26469213
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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