Structure of PDB 8ufr Chain B Binding Site BS05

Receptor Information
>8ufr Chain B (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 B 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 F353 W356 E361 W447
Binding residue
(residue number reindexed from 1)		V257 F274 W277 E282 W368
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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