Structure of PDB 5vui Chain B Binding Site BS05

Receptor Information
>5vui 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 IDM62
InChIInChI=1S/C16H14FN3/c17-13-2-1-3-14(9-13)19-10-11-4-5-12-6-7-16(18)20-15(12)8-11/h1-9,19H,10H2,(H2,18,20)
InChIKeyUVVDQBVYPPCDJF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ccc2ccc(CNc3cccc(F)c3)cc2n1
ACDLabs 12.01n1c2c(ccc1N)ccc(c2)CNc3cc(ccc3)F
OpenEye OEToolkits 2.0.6c1cc(cc(c1)F)NCc2ccc3ccc(nc3c2)N
FormulaC16 H14 F N3
Name7-{[(3-fluorophenyl)amino]methyl}quinolin-2-amine
ChEMBLCHEMBL4091981
DrugBank
ZINC
PDB chain5vui 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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PDB5vui Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors.
Resolution2.06 Å
Binding residue
(original residue number in PDB)		S477 Q478 R481 V567 W587 E592
Binding residue
(residue number reindexed from 1)		S170 Q171 R174 V260 W280 E285
Annotation score1
Binding affinityMOAD: Ki=0.575uM
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:5vui, PDBe:5vui, PDBj:5vui
PDBsum5vui
PubMed28776992
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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