Structure of PDB 1ed4 Chain A Binding Site BS04

Receptor Information
>1ed4 Chain A (length=416) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRKLQTRPS
PGPPPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYH
LRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNH
IKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGD
PANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVP
LEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGT
RNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAK
VTIVDHHAATVSFMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEM
VNYILSPAFRYQPDPW
Ligand information
Ligand IDIPU
InChIInChI=1S/C4H10N2S/c1-3(2)7-4(5)6/h3H,1-2H3,(H3,5,6)
InChIKeyXSSNABKEYXKKMK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)SC(N)=N
OpenEye OEToolkits 1.5.0CC(C)SC(=N)N
ACDLabs 10.04[N@H]=C(SC(C)C)N
FormulaC4 H10 N2 S
NameS-ISOPROPYL-ISOTHIOUREA
ChEMBLCHEMBL483091
DrugBankDB04018
ZINCZINC000003806248
PDB chain1ed4 Chain A Residue 2840 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ed4 Mapping the active site polarity in structures of endothelial nitric oxide synthase heme domain complexed with isothioureas.
Resolution1.86 Å
Binding residue
(original residue number in PDB)		W447 F462
Binding residue
(residue number reindexed from 1)		W381 F396
Annotation score1
Binding affinityMOAD: Ki=0.022uM
Enzymatic activity
Catalytic site (original residue number in PDB) C186 R189 W358 E363
Catalytic site (residue number reindexed from 1) C120 R123 W292 E297
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:1ed4, PDBe:1ed4, PDBj:1ed4
PDBsum1ed4
PubMed11051558
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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