Structure of PDB 3mwa Chain A Binding Site BS01

Receptor Information
>3mwa Chain A (length=330) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLVPRGSMGFKVKLEKRRNAINTCLCIGLDPDEKDIENFMKNEKENNYNN
IKKNLKEKYINNVSIKKDILLKAPDNIIREEKSEEFFYFFNHFCFYIINE
TNKYALTFKMNFAFYIPYGSVGIDVLKNVFDYLYELNIPTILDMKINDIG
NTVKNYRKFIFEYLKSDSCTVNIYMGTNMLKDICYDEEKNKYYSAFVLVK
TTNPDSAIFQKNLSLDNKQAYVIMAQEALNMSSYLNLEQNNEFIGFVVGA
NSYDEMNYIRTYFPNCYILSPGIGAQNGDLHKTLTNGYHKSYEKILINIG
RAITKNPYPQKAAQMYYDQINAILKQNMES
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
Global viewLocal viewStructure summary

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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)		D23 K102 N104 K138 T194 T195 P264 Q269 G293 R294
Binding residue
(residue number reindexed from 1)		D30 K109 N111 K145 T201 T202 P271 Q276 G300 R301
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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