Structure of PDB 3s9y Chain C Binding Site BS02

Receptor Information
>3s9y Chain C (length=321) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGFKVKLEKRRNAINTCLCIGLDPDEKDIENFMKNEKENNYNNIKKNLKE
KYINNVSIKKDILLKAPDNIIREEKSEEFFYFFNHFCFYIINETNKYALT
FKMNFAFYIPYGSVGIDVLKNVFDYLYELNIPTILDMKINDIGNTVKNYR
KFIFEYLKSDSCTVNIYMGTNMLKDICYDEEKNKYYSAFVLVKTTNPDSA
IFQKNLSLDNKQAYVIMAQEALNMSSYLNLEQNNEFIGFVVGANSYDEMN
YIRTYFPNCYILSPGIGAQNGDLHKTLTNGYHKSYEKILINIGRAITKNP
YPQKAAQMYYDQINAILKQNM
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 D Residue 324 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3s9y Structure-activity relationships of orotidine-5'-monophosphate decarboxylase inhibitors as anticancer agents.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		D141 I142 T145
Binding residue
(residue number reindexed from 1)		D141 I142 T145
Annotation score2
Binding affinityMOAD: Ki=16.6uM
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

[Back to BioLiP]