Structure of PDB 5adi Chain B Binding Site BS07

Receptor Information
>5adi 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 IDTUE
InChIInChI=1S/C17H16N4O/c1-19-8-13-6-15(10-20-9-13)22-11-12-2-3-14-4-5-17(18)21-16(14)7-12/h2-7,9-10H,1,8,11H2,(H2,18,21)
InChIKeyJWSPKIZRSASLMF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ccc2ccc(COc3cncc(CN=C)c3)cc2n1
OpenEye OEToolkits 1.7.6C=NCc1cc(cnc1)OCc2ccc3ccc(nc3c2)N
FormulaC17 H16 N4 O
Name7-[[5-[(methylideneamino)methyl]pyridin-3-yl]oxymethyl]quinolin-2-amine
ChEMBL
DrugBank
ZINCZINC000263620628
PDB chain5adi Chain B Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5adi Phenyl Ether- and Aniline-Containing 2-Aminoquinolines as Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		F360 K364 M383 L386 N390 D394
Binding residue
(residue number reindexed from 1)		F47 K51 M70 L73 N77 D81
Annotation score1
Binding affinityMOAD: Ki=0.507uM
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:5adi, PDBe:5adi, PDBj:5adi
PDBsum5adi
PubMed26469213
UniProtP29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)

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