Structure of PDB 1d1x Chain B Binding Site BS05

Receptor Information
>1d1x 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 ID4BT
InChIInChI=1S/C12H18N4S2/c13-11(14)17-7-5-9-1-2-10(4-3-9)6-8-18-12(15)16/h1-4H,5-8H2,(H3,13,14)(H3,15,16)
InChIKeyFZWGDUUJDZCYJR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=N)SCCc1ccc(CCSC(N)=N)cc1
OpenEye OEToolkits 1.5.0[H]N=C(N)SCCc1ccc(cc1)CCSC(=N)N
ACDLabs 10.04S(C(=[N@H])N)CCc1ccc(cc1)CCSC(=[N@H])N
OpenEye OEToolkits 1.5.0[H]/N=C(/N)\SCCc1ccc(cc1)CCSC(=N)N
FormulaC12 H18 N4 S2
Name2-{2-[4-(2-CARBAMIMIDOYLSULFANYL-ETHYL)-PHENYL]-ETHYL}-ISOTHIOUREA;
S,S'-(1,4-PHENYLENE-BIS(1,2-ETHANEDIYL))BIS-ISOTHIOUREA
ChEMBLCHEMBL444422
DrugBankDB02141
ZINCZINC000003806238
PDB chain1d1x Chain B Residue 831 [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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PDB1d1x 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)		Q249 P336 V338 N340 G357 W358 E363
Binding residue
(residue number reindexed from 1)		Q181 P268 V270 N272 G289 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1d1x, PDBe:1d1x, PDBj:1d1x
PDBsum1d1x
PubMed11331290
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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