Structure of PDB 1i83 Chain B Binding Site BS03

Receptor Information
>1i83 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 IDNTU
InChIInChI=1S/C18H38N4S2/c1-23-17(19)21-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-18(20)24-2/h3-16H2,1-2H3,(H2,19,21)(H2,20,22)
InChIKeyIOKDMHHZKWLWKO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CSC(=NCCCCCCCCCCCCCCN=C(N)SC)N
CACTVS 3.341CSC(N)=NCCCCCCCCCCCCCCN=C(N)SC
ACDLabs 10.04N(=C(/SC)N)\CCCCCCCCCCCCCC/N=C(\SC)N
OpenEye OEToolkits 1.5.0CS/C(=N\CCCCCCCCCCCCCCN=C(N)SC)/N
FormulaC18 H38 N4 S2
NameN1,N14-BIS((S-METHYL)ISOTHIOUREIDO)TETRADECANE
ChEMBL
DrugBankDB02979
ZINCZINC000012502908
PDB chain1i83 Chain B Residue 840 [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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PDB1i83 Implications for isoform-selective inhibitor design derived from the binding mode of bulky isothioureas to the heme domain of endothelial nitric-oxide synthase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		P336 G357 E363
Binding residue
(residue number reindexed from 1)		P268 G289 E295
Annotation score1
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:1i83, PDBe:1i83, PDBj:1i83
PDBsum1i83
PubMed11331290
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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