Structure of PDB 1d1w Chain A Binding Site BS04
Receptor Information
>1d1w Chain A (length=416) Species:
9913
(Bos taurus) [
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GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRKLQTRPS
PGPPPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYH
LRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNH
IKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGD
PANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVP
LEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGT
RNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAK
VTIVDHHAATVSFMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEM
VNYILSPAFRYQPDPW
Ligand information
Ligand ID
ATQ
InChI
InChI=1S/C3H6N2S/c4-3-5-1-2-6-3/h1-2H2,(H2,4,5)
InChIKey
REGFWZVTTFGQOJ-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.341
NC1=NCCS1
ACDLabs 10.04
N1=C(SCC1)N
OpenEye OEToolkits 1.5.0
C1CSC(=N1)N
Formula
C3 H6 N2 S
Name
2-AMINOTHIAZOLINE
ChEMBL
CHEMBL362148
DrugBank
DB02335
ZINC
ZINC000018354955
PDB chain
1d1w Chain A Residue 805 [
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Receptor-Ligand Complex Structure
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PDB
1d1w
Mapping the active site polarity in structures of endothelial nitric oxide synthase heme domain complexed with isothioureas.
Resolution
2.0 Å
Binding residue
(original residue number in PDB)
P336 V338 W358 E363
Binding residue
(residue number reindexed from 1)
P270 V272 W292 E297
Annotation score
1
Binding affinity
MOAD
: Ki=0.35uM
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
View graph for
Molecular Function
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Biological Process
External links
PDB
RCSB:1d1w
,
PDBe:1d1w
,
PDBj:1d1w
PDBsum
1d1w
PubMed
11051558
UniProt
P29473
|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)
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