Structure of PDB 8ufr Chain C Binding Site BS03

Receptor Information
>8ufr Chain C (length=401) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPAPEQLLSQARD
FINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWR
NAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAIT
VFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGW
TPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLR
WYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDV
AVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHHAATASFMK
HLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDP
W
Ligand information
Ligand IDWK2
InChIInChI=1S/C20H21N3O/c1-13-9-20(21)22-18-11-15(3-5-17(13)18)14-4-6-19-16(10-14)12-23(2)7-8-24-19/h3-6,9-11H,7-8,12H2,1-2H3,(H2,21,22)
InChIKeyKQYBEJZTISOXTM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCOc2ccc(cc2C1)c3ccc4c(C)cc(N)nc4c3
OpenEye OEToolkits 2.0.7Cc1cc(nc2c1ccc(c2)c3ccc4c(c3)CN(CCO4)C)N
ACDLabs 12.01Nc1nc2cc(ccc2c(C)c1)c1ccc2OCCN(C)Cc2c1
FormulaC20 H21 N3 O
Name(7M)-4-methyl-7-(4-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinolin-2-amine
ChEMBL
DrugBank
ZINC
PDB chain8ufr Chain C Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8ufr Crystallographic and Computational Insights into Isoform-Selective Dynamics in Nitric Oxide Synthase.
Resolution1.871 Å
Binding residue
(original residue number in PDB)		V336 E361
Binding residue
(residue number reindexed from 1)		V257 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:8ufr, PDBe:8ufr, PDBj:8ufr
PDBsum8ufr
PubMed38417024
UniProtP29474|NOS3_HUMAN Nitric oxide synthase 3 (Gene Name=NOS3)

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