Structure of PDB 9nse Chain B Binding Site BS06

Receptor Information
>9nse Chain B (length=414) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRKLQTRPSPG
PPPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLR
ESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIK
YATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPA
NVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLE
HPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRN
LCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVT
IVDHHAATVSFMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVN
YILSPAFRYQPDPW
Ligand information
Ligand IDISU
InChIInChI=1S/C3H8N2Se/c1-2-6-3(4)5/h2H2,1H3,(H3,4,5)
InChIKeyFFKYNFXDBBLWGF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]N=C(N)[Se]CC
OpenEye OEToolkits 1.5.0[H]/N=C(/N)\[Se]CC
CACTVS 3.341CC[Se]C(N)=N
ACDLabs 10.04[N@H]=C([Se]CC)N
FormulaC3 H8 N2 Se
NameSE-ETHYL-ISOSELENOUREA
ChEMBL
DrugBankDB02589
ZINC
PDB chain9nse Chain B Residue 811 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB9nse Mapping the active site polarity in structures of endothelial nitric oxide synthase heme domain complexed with isothioureas.
Resolution2.24 Å
Binding residue
(original residue number in PDB)		D202 E208 T211 Y212
Binding residue
(residue number reindexed from 1)		D134 E140 T143 Y144
Annotation score1
Binding affinityMOAD: Ki=0.039uM
Enzymatic activity
Catalytic site (original residue number in PDB) C186 R189 W358 E363
Catalytic site (residue number reindexed from 1) C118 R121 W290 E295
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:9nse, PDBe:9nse, PDBj:9nse
PDBsum9nse
PubMed11051558
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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