Structure of PDB 5adf Chain B Binding Site BS06

Receptor Information
>5adf Chain B (length=408) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPATKDQLFPLA
KEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHA
WRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSA
ITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQ
GWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLG
LKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILE
EVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESF
IKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQP
DPWNTHVW
Ligand information
Ligand ID2SN
InChIInChI=1S/C19H22N4/c1-23(2)13-15-4-3-5-17(10-15)21-12-14-6-7-16-8-9-19(20)22-18(16)11-14/h3-11,21H,12-13H2,1-2H3,(H2,20,22)
InChIKeyKLVQNBMBSWDRJZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)Cc1cccc(NCc2ccc3ccc(N)nc3c2)c1
OpenEye OEToolkits 1.7.6CN(C)Cc1cccc(c1)NCc2ccc3ccc(nc3c2)N
FormulaC19 H22 N4
Name7-[[[3-[(dimethylamino)methyl]phenyl]amino]methyl]quinolin-2-amine
ChEMBLCHEMBL3736594
DrugBank
ZINCZINC000263620654
PDB chain5adf 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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PDB5adf Phenyl Ether- and Aniline-Containing 2-Aminoquinolines as Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase.
Resolution1.966 Å
Binding residue
(original residue number in PDB)		Q483 V572 N574 W592 E597
Binding residue
(residue number reindexed from 1)		Q170 V259 N261 W279 E284
Annotation score1
Binding affinityMOAD: Ki=0.657uM
BindingDB: Ki=78.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) C420 R423 W592 E597
Catalytic site (residue number reindexed from 1) C107 R110 W279 E284
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:5adf, PDBe:5adf, PDBj:5adf
PDBsum5adf
PubMed26469213
UniProtP29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)

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