Structure of PDB 5ad5 Chain A Binding Site BS03

Receptor Information
>5ad5 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 IDM94
InChIInChI=1S/C19H21N3O/c1-21-10-9-14-3-2-4-17(11-14)23-13-15-5-6-16-7-8-19(20)22-18(16)12-15/h2-8,11-12,21H,9-10,13H2,1H3,(H2,20,22)
InChIKeyIHPWSPZSFKTYCX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CNCCc1cccc(c1)OCc2ccc3ccc(nc3c2)N
CACTVS 3.385CNCCc1cccc(OCc2ccc3ccc(N)nc3c2)c1
FormulaC19 H21 N3 O
Name7-[[3-[2-(methylamino)ethyl]phenoxy]methyl]quinolin-2-amine
ChEMBLCHEMBL3736584
DrugBank
ZINCZINC000263620552
PDB chain5ad5 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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PDB5ad5 Phenyl Ether- and Aniline-Containing 2-Aminoquinolines as Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		V567 W587 E592 R596 W678
Binding residue
(residue number reindexed from 1)		V258 W278 E283 R287 W369
Annotation score1
Binding affinityMOAD: Ki=0.332uM
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:5ad5, PDBe:5ad5, PDBj:5ad5
PDBsum5ad5
PubMed26469213
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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