Structure of PDB 5ad6 Chain A Binding Site BS03

Receptor Information
>5ad6 Chain A (length=407) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPTKDQLFPLAK
EFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAW
RNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAI
TIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQG
WKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGL
KWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEE
VAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFI
KHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPD
PWNTHVW
Ligand information
Ligand ID7M3
InChIInChI=1S/C19H21N3O/c1-22(2)12-14-4-3-5-17(10-14)23-13-15-6-7-16-8-9-19(20)21-18(16)11-15/h3-11H,12-13H2,1-2H3,(H2,20,21)
InChIKeyNTASSNARMLLQTN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)Cc1cccc(OCc2ccc3ccc(N)nc3c2)c1
OpenEye OEToolkits 1.7.6CN(C)Cc1cccc(c1)OCc2ccc3ccc(nc3c2)N
FormulaC19 H21 N3 O
Name7-[[3-[(dimethylamino)methyl]phenoxy]methyl]quinolin-2-amine
ChEMBLCHEMBL3736585
DrugBank
ZINCZINC000263620805
PDB chain5ad6 Chain A Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ad6 Phenyl Ether- and Aniline-Containing 2-Aminoquinolines as Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase.
Resolution2.005 Å
Binding residue
(original residue number in PDB)		V567 N569 M570 W587 E592
Binding residue
(residue number reindexed from 1)		V258 N260 M261 W278 E283
Annotation score1
Binding affinityMOAD: Ki=0.179uM
BindingDB: Ki=21.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) C415 R418 W587 E592
Catalytic site (residue number reindexed from 1) C106 R109 W278 E283
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:5ad6, PDBe:5ad6, PDBj:5ad6
PDBsum5ad6
PubMed26469213
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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