Structure of PDB 3w87 Chain A Binding Site BS01

Receptor Information
>3w87 Chain A (length=314) Species: 353153 (Trypanosoma cruzi strain CL Brener) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMCLKLNLLDHVFANPFMNAAGVLCSTEEDLRCMTASSSGALVSKSCTSA
PRDGNPEPRYMAFPLGSINSMGLPNLGFDFYLKYASDLHDYSKKPLFLSI
SGLSVEENVAMVRRLAPVAQEKGVLLELNLSCPNVPGKPQVAYDFEAMRT
YLQQVSLAYGLPFGVKMPPYFDIAHFDTAAAVLNEFPLVKFVTCVNSVGN
GLVIDAESESVVIKPKQGFGGLGGKYILPTALANVNAFYRRCPDKLVFGC
GGVYSGEDAFLHILAGASMVQVGTALQEEGPGIFTRLEDELLEIMARKGY
RTLEEFRGRVKTIE
Ligand information
Ligand IDW87
InChIInChI=1S/C21H20N2O6/c1-29-20(27)15-8-4-6-13-11-12(9-10-14(13)15)5-2-3-7-16-17(19(25)26)22-21(28)23-18(16)24/h4,6,8-11H,2-3,5,7H2,1H3,(H,25,26)(H2,22,23,24,28)
InChIKeyILXUNLFRSXVJJZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1NC(C(=O)O)=C(C(=O)N1)CCCCc3cc2cccc(C(=O)OC)c2cc3
OpenEye OEToolkits 1.7.6COC(=O)c1cccc2c1ccc(c2)CCCCC3=C(NC(=O)NC3=O)C(=O)O
CACTVS 3.370COC(=O)c1cccc2cc(CCCCC3=C(NC(=O)NC3=O)C(O)=O)ccc12
FormulaC21 H20 N2 O6
Name5-{4-[5-(methoxycarbonyl)naphthalen-2-yl]butyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
ChEMBLCHEMBL3990285
DrugBank
ZINCZINC000098209572
PDB chain3w87 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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PDB3w87 Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with SH-1-103
Resolution1.43 Å
Binding residue
(original residue number in PDB)		R50 N53 N67 M69 L71 P131 N194 S195
Binding residue
(residue number reindexed from 1)		R52 N55 N69 M71 L73 P133 N196 S197
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) K45 N69 L73 C132 N134 V135 K166 V195
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:3w87, PDBe:3w87, PDBj:3w87
PDBsum3w87
PubMed
UniProtQ4D3W2|PYRD_TRYCC Dihydroorotate dehydrogenase (fumarate) (Gene Name=pyr4)

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