Structure of PDB 1d1v Chain B Binding Site BS05

Receptor Information
>1d1v 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 IDPTU
InChIInChI=1S/C9H12N2S/c1-2-12-9(10)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,10,11)
InChIKeyLAXNJIWNBHHMDO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCSC(N)=Nc1ccccc1
ACDLabs 10.04S(\C(=N/c1ccccc1)N)CC
OpenEye OEToolkits 1.5.0CCSC(=Nc1ccccc1)N
FormulaC9 H12 N2 S
Name2-ETHYL-1-PHENYL-ISOTHIOUREA;
S-ETHYL-N-PHENYL-ISOTHIOUREA
ChEMBLCHEMBL451666
DrugBankDB03707
ZINCZINC000006001367
PDB chain1d1v 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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PDB1d1v Implications for isoform-selective inhibitor design derived from the binding mode of bulky isothioureas to the heme domain of endothelial nitric-oxide synthase.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		P336 V338 F355 W358 E363
Binding residue
(residue number reindexed from 1)		P268 V270 F287 W290 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:1d1v, PDBe:1d1v, PDBj:1d1v
PDBsum1d1v
PubMed11331290
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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