Structure of PDB 7tso Chain A Binding Site BS03

Receptor Information
>7tso Chain A (length=401) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPPEQLLSQARD
FINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWR
NAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAIT
VFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGW
TPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLR
WYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDV
AVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATASFMK
HLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDP
W
Ligand information
Ligand IDK8F
InChIInChI=1S/C12H17F2N3/c1-9-5-10(16-11(15)6-9)3-2-4-17-7-12(13,14)8-17/h5-6H,2-4,7-8H2,1H3,(H2,15,16)
InChIKeyVXUPTLRCBSMECG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(N)nc(CCCN2CC(F)(F)C2)c1
ACDLabs 12.01Cc1cc(nc(N)c1)CCCN1CC(F)(F)C1
OpenEye OEToolkits 2.0.7Cc1cc(nc(c1)N)CCCN2CC(C2)(F)F
FormulaC12 H17 F2 N3
Name6-[3-(3,3-difluoroazetidin-1-yl)propyl]-4-methylpyridin-2-amine
ChEMBLCHEMBL5204779
DrugBank
ZINC
PDB chain7tso Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7tso 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F353 W356 E361
Binding residue
(residue number reindexed from 1)		F274 W277 E282
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

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Molecular Function
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Biological Process
External links
PDB RCSB:7tso, PDBe:7tso, PDBj:7tso
PDBsum7tso
PubMed35772285
UniProtP29474|NOS3_HUMAN Nitric oxide synthase 3 (Gene Name=NOS3)

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