Structure of PDB 7tsm Chain B Binding Site BS05

Receptor Information
>7tsm Chain B (length=402) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRAPEQLLSQAR
DFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAW
RNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAI
TVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHG
WTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGL
RWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILED
VAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATASFM
KHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPD
PW
Ligand information
Ligand IDK90
InChIInChI=1S/C14H20N4/c1-12-10-13(16-14(15)11-12)4-3-5-18-8-6-17(2)7-9-18/h10-11H,5-9H2,1-2H3,(H2,15,16)
InChIKeyVWGJRTCMKOXFHS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(nc(c1)N)C#CCN2CCN(CC2)C
ACDLabs 12.01Cc1cc(C#CCN2CCN(C)CC2)nc(N)c1
CACTVS 3.385CN1CCN(CC1)CC#Cc2cc(C)cc(N)n2
FormulaC14 H20 N4
Name4-methyl-6-[3-(4-methylpiperazin-1-yl)prop-1-yn-1-yl]pyridin-2-amine
ChEMBLCHEMBL5172237
DrugBank
ZINC
PDB chain7tsm Chain B Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7tsm 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		S246 Q247 F353 W356 E361
Binding residue
(residue number reindexed from 1)		S168 Q169 F275 W278 E283
Annotation score1
Enzymatic activity
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:7tsm, PDBe:7tsm, PDBj:7tsm
PDBsum7tsm
PubMed35772285
UniProtP29474|NOS3_HUMAN Nitric oxide synthase 3 (Gene Name=NOS3)

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