Structure of PDB 7tsi Chain A Binding Site BS03

Receptor Information
>7tsi 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 IDKMI
InChIInChI=1S/C14H17N3/c1-10-6-13(17-14(15)7-10)12-5-3-4-11(8-12)9-16-2/h3-8,16H,9H2,1-2H3,(H2,15,17)
InChIKeyQVLCJJWOAMFHSP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNCc1cccc(c1)c2cc(C)cc(N)n2
OpenEye OEToolkits 2.0.7Cc1cc(nc(c1)N)c2cccc(c2)CNC
ACDLabs 12.01Cc1cc(nc(N)c1)c1cccc(CNC)c1
FormulaC14 H17 N3
Name4-methyl-6-{3-[(methylamino)methyl]phenyl}pyridin-2-amine
ChEMBL
DrugBank
ZINC
PDB chain7tsi 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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PDB7tsi 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		P334 V336 F353 S354 E361
Binding residue
(residue number reindexed from 1)		P255 V257 F274 S275 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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:7tsi, PDBe:7tsi, PDBj:7tsi
PDBsum7tsi
PubMed35772285
UniProtP29474|NOS3_HUMAN Nitric oxide synthase 3 (Gene Name=NOS3)

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