Structure of PDB 3s9y Chain A Binding Site BS01

Receptor Information
>3s9y Chain A (length=331) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGLVPRGSMGFKVKLEKRRNAINTCLCIGLDPDEKDIENFMKNEKENNYN
NIKKNLKEKYINNVSIKKDILLKAPDNIIREEKSEEFFYFFNHFCFYIIN
ETNKYALTFKMNFAFYIPYGSVGIDVLKNVFDYLYELNIPTILDMKINDI
GNTVKNYRKFIFEYLKSDSCTVNIYMGTNMLKDICYDEEKNKYYSAFVLV
KTTNPDSAIFQKNLSLDNKQAYVIMAQEALNMSSYLNLEQNNEFIGFVVG
ANSYDEMNYIRTYFPNCYILSPGIGAQNGDLHKTLTNGYHKSYEKILINI
GRAITKNPYPQKAAQMYYDQINAILKQNMES
Ligand information
Ligand IDFNU
InChIInChI=1S/C9H13FN3O9P/c10-3-6(11)13(9(17)12-7(3)16)8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1,11H2,(H,12,16,17)(H2,18,19,20)/t2-,4-,5-,8-/m1/s1
InChIKeyOLBMCLUPWOAIRA-UMMCILCDSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C(F)=C1N)C(O)C2O
CACTVS 3.370NC1=C(F)C(=O)NC(=O)N1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
CACTVS 3.370NC1=C(F)C(=O)NC(=O)N1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.7.0C(C1C(C(C(O1)N2C(=C(C(=O)NC2=O)F)N)O)O)OP(=O)(O)O
OpenEye OEToolkits 1.7.0C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C(=C(C(=O)NC2=O)F)N)O)O)OP(=O)(O)O
FormulaC9 H13 F N3 O9 P
Name6-amino-5-fluorouridine 5'-(dihydrogen phosphate)
ChEMBLCHEMBL474165
DrugBank
ZINCZINC000040406933
PDB chain3s9y Chain A Residue 324 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3s9y Structure-activity relationships of orotidine-5'-monophosphate decarboxylase inhibitors as anticancer agents.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		D23 K102 N104 D136 K138 T194 T195 P264 Q269 G293 R294
Binding residue
(residue number reindexed from 1)		D31 K110 N112 D144 K146 T202 T203 P272 Q277 G301 R302
Annotation score2
Binding affinityMOAD: Ki=16.6uM
PDBbind-CN: -logKd/Ki=6.44,Ki=0.36uM
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:3s9y, PDBe:3s9y, PDBj:3s9y
PDBsum3s9y
PubMed19260677
UniProtQ8IJH3

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