Structure of PDB 3w88 Chain B Binding Site BS02

Receptor Information
>3w88 Chain B (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 IDFMN
InChIInChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
InChIKeyFVTCRASFADXXNN-SCRDCRAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
ACDLabs 12.01N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
FormulaC17 H21 N4 O9 P
NameFLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE
ChEMBLCHEMBL1201794
DrugBankDB03247
ZINCZINC000003831425
PDB chain3w88 Chain B Residue 415 [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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PDB3w88 Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with SH-1-200
Resolution1.4 Å
Binding residue
(original residue number in PDB)		A18 A19 G20 K43 S44 Y58 N67 M69 N127 K164 V193 N194 G221 G222 I225 C248 G249 G250 G271 T272
Binding residue
(residue number reindexed from 1)		A20 A21 G22 K45 S46 Y60 N69 M71 N129 K166 V195 N196 G223 G224 I227 C250 G251 G252 G273 T274
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:3w88, PDBe:3w88, PDBj:3w88
PDBsum3w88
PubMed
UniProtQ4D3W2|PYRD_TRYCC Dihydroorotate dehydrogenase (fumarate) (Gene Name=pyr4)

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