Structure of PDB 7tsn Chain D Binding Site BS05

Receptor Information
>7tsn Chain D (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 IDK7U
InChIInChI=1S/C12H13F2N3/c1-9-5-10(16-11(15)6-9)3-2-4-17-7-12(13,14)8-17/h5-6H,4,7-8H2,1H3,(H2,15,16)
InChIKeyOJUWVNWEQOIPOJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Cc1cc(nc(N)c1)C#CCN1CC(F)(F)C1
OpenEye OEToolkits 2.0.7Cc1cc(nc(c1)N)C#CCN2CC(C2)(F)F
CACTVS 3.385Cc1cc(N)nc(c1)C#CCN2CC(F)(F)C2
FormulaC12 H13 F2 N3
Name6-[3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine
ChEMBLCHEMBL5192809
DrugBank
ZINC
PDB chain7tsn Chain D Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7tsn 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors.
Resolution2.08 Å
Binding residue
(original residue number in PDB)		Q247 P334 V336 F353 S354 W356 E361
Binding residue
(residue number reindexed from 1)		Q169 P256 V258 F275 S276 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
View graph for
Biological Process
External links
PDB RCSB:7tsn, PDBe:7tsn, PDBj:7tsn
PDBsum7tsn
PubMed35772285
UniProtP29474|NOS3_HUMAN Nitric oxide synthase 3 (Gene Name=NOS3)

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