Structure of PDB 7uao Chain D Binding Site BS05

Receptor Information
>7uao 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 IDM5L
InChIInChI=1S/C14H21F2N3/c1-11-9-12(18-13(17)10-11)3-2-6-19-7-4-14(15,16)5-8-19/h9-10H,2-8H2,1H3,(H2,17,18)
InChIKeyQUDAAAGCJFIIKZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(N)nc(CCCN2CCC(F)(F)CC2)c1
ACDLabs 12.01Cc1cc(CCCN2CCC(F)(F)CC2)nc(N)c1
OpenEye OEToolkits 2.0.7Cc1cc(nc(c1)N)CCCN2CCC(CC2)(F)F
FormulaC14 H21 F2 N3
Name6-[3-(4,4-difluoropiperidin-1-yl)propyl]-4-methylpyridin-2-amine
ChEMBLCHEMBL5182377
DrugBank
ZINC
PDB chain7uao 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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PDB7uao 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		P334 V336 F353 W356 E361
Binding residue
(residue number reindexed from 1)		P256 V258 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

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Molecular Function
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Biological Process
External links
PDB RCSB:7uao, PDBe:7uao, PDBj:7uao
PDBsum7uao
PubMed35772285
UniProtP29474|NOS3_HUMAN Nitric oxide synthase 3 (Gene Name=NOS3)

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