Structure of PDB 3mwa Chain B Binding Site BS01

Receptor Information
>3mwa Chain B (length=322) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMGFKVKLEKRRNAINTCLCIGLDPDEKDIENFMKNEKENNYNNIKKNLK
EKYINNVSIKKDILLKAPDNIIREEKSEEFFYFFNHFCFYIINETNKYAL
TFKMNFAFYIPYGSVGIDVLKNVFDYLYELNIPTILDMKINDIGNTVKNY
RKFIFEYLKSDSCTVNIYMGTNMLKDICYDEEKNKYYSAFVLVKTTNPDS
AIFQKNLSLDNKQAYVIMAQEALNMSSYLNLEQNNEFIGFVVGANSYDEM
NYIRTYFPNCYILSPGIGAQNGDLHKTLTNGYHKSYEKILINIGRAITKN
PYPQKAAQMYYDQINAILKQNM
Ligand information
Ligand IDUFT
InChIInChI=1S/C9H12FN2O8P/c10-6-7(14)4(3-19-21(16,17)18)20-8(6)12-2-1-5(13)11-9(12)15/h1-2,4,6-8,14H,3H2,(H,11,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKeyRTGGYPQTXNSBPD-XVFCMESISA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[CH]1[CH](F)[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
ACDLabs 10.04O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(F)C2O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)F
CACTVS 3.341O[C@H]1[C@@H](F)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)F
FormulaC9 H12 F N2 O8 P
Name2'-deoxy-2'-fluorouridine 5'-(dihydrogen phosphate)
ChEMBLCHEMBL253539
DrugBank
ZINCZINC000013604346
PDB chain3mwa Chain A Residue 1000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3mwa Crystal structure of Plasmodium falciparum orotidine 5'-monophosphate decarboxylase covalently modified by 2-prime-fluoro-6-iodo-UMP
Resolution1.75 Å
Binding residue
(original residue number in PDB)		D141 I142 T145
Binding residue
(residue number reindexed from 1)		D142 I143 T146
Annotation score3
Enzymatic activity
Enzyme Commision number 4.1.1.23: orotidine-5'-phosphate decarboxylase.
Gene Ontology
Molecular Function
GO:0004590 orotidine-5'-phosphate decarboxylase activity
GO:0005515 protein binding
GO:0016831 carboxy-lyase activity
Biological Process
GO:0006207 'de novo' pyrimidine nucleobase biosynthetic process
GO:0006221 pyrimidine nucleotide biosynthetic process
GO:0044205 'de novo' UMP biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3mwa, PDBe:3mwa, PDBj:3mwa
PDBsum3mwa
PubMed
UniProtQ8IJH3

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