Structure of PDB 5ea9 Chain A Binding Site BS01

Receptor Information
>5ea9 Chain A (length=313) Species: 353153 (Trypanosoma cruzi strain CL Brener) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MCLKLNLLDHVFANPFMNAAGVLCSTEEDLRCMTASSSGALVSKSCTSAP
RDGNPEPRYMAFPLGSINSMGLPNLGFDFYLKYASDLHDYSKKPLFLSIS
GLSVEENVAMVRRLAPVAQEKGVLLELNLSCPNVPGKPQVAYDFEAMRTY
LQQVSLAYGLPFGVKMPPYFDIAHFDTAAAVLNEFPLVKFVTCVNSVGNG
LVIDAESESVVIKPKQGFGGLGGKYILPTALANVNAFYRRCPDKLVFGCG
GVYSGEDAFLHILAGASMVQVGTALQEEGPGIFTRLEDELLEIMARKGYR
TLEEFRGRVKTIE
Ligand information
Ligand ID5LM
InChIInChI=1S/C11H8N2O3S/c14-9-8(10(15)13-11(16)12-9)5-1-3-7-4-2-6-17-7/h1-6H,(H2,12,13,14,15,16)/b3-1+
InChIKeyXVDGTYMDHFXORY-HNQUOIGGSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C1NC(=O)C(=CC=Cc2sccc2)C(=O)N1
CACTVS 3.385O=C1NC(=O)C(=C/C=C/c2sccc2)C(=O)N1
OpenEye OEToolkits 2.0.4c1cc(sc1)C=CC=C2C(=O)NC(=O)NC2=O
OpenEye OEToolkits 2.0.4c1cc(sc1)/C=C/C=C2C(=O)NC(=O)NC2=O
FormulaC11 H8 N2 O3 S
Name5-[(E)-3-thiophen-2-ylprop-2-enylidene]-1,3-diazinane-2,4,6-trione
ChEMBL
DrugBank
ZINCZINC000000435137
PDB chain5ea9 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ea9 Exploring Trypanosoma cruzi Dihydroorotate Dehydrogenase Active Site Plasticity for the Discovery of Potent and Selective Inhibitors with Trypanocidal Activity
Resolution1.71 Å
Binding residue
(original residue number in PDB)		S44 C45 N67 M69 G70 L71 N73 S99 C130 N132 N194 S195
Binding residue
(residue number reindexed from 1)		S45 C46 N68 M70 G71 L72 N74 S100 C131 N133 N195 S196
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K43 N67 L71 C130 N132 V133 K164 V193
Catalytic site (residue number reindexed from 1) K44 N68 L72 C131 N133 V134 K165 V194
Enzyme Commision number 1.3.98.1: dihydroorotate oxidase (fumarate).
Gene Ontology
Molecular Function
GO:0004152 dihydroorotate dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
GO:1990663 dihydroorotate dehydrogenase (fumarate) activity
Biological Process
GO:0006207 'de novo' pyrimidine nucleobase biosynthetic process
GO:0006221 pyrimidine nucleotide biosynthetic process
GO:0006222 UMP biosynthetic process
GO:0044205 'de novo' UMP biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5ea9, PDBe:5ea9, PDBj:5ea9
PDBsum5ea9
PubMed
UniProtQ4D3W2|PYRD_TRYCC Dihydroorotate dehydrogenase (fumarate) (Gene Name=pyr4)

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