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Structure of PDB 1d1w Chain B Binding Site BS05

Receptor Information
>1d1w 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 IDATQ
InChIInChI=1S/C3H6N2S/c4-3-5-1-2-6-3/h1-2H2,(H2,4,5)
InChIKeyREGFWZVTTFGQOJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=NCCS1
ACDLabs 10.04N1=C(SCC1)N
OpenEye OEToolkits 1.5.0C1CSC(=N1)N
FormulaC3 H6 N2 S
Name2-AMINOTHIAZOLINE
ChEMBLCHEMBL362148
DrugBankDB02335
ZINCZINC000018354955
PDB chain1d1w Chain B Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1d1w Mapping the active site polarity in structures of endothelial nitric oxide synthase heme domain complexed with isothioureas.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V338 W358 E363
Binding residue
(residue number reindexed from 1)		V270 W290 E295
Annotation score1
Binding affinityMOAD: Ki=0.35uM
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:1d1w, PDBe:1d1w, PDBj:1d1w
PDBsum1d1w
PubMed11051558
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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