Structure of PDB 2q8z Chain B Binding Site BS02

Receptor Information
>2q8z Chain B (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 IDNUP
InChIInChI=1S/C9H14N3O9P/c10-4-1-5(13)11-9(16)12(4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h1,3,6-8,14-15H,2,10H2,(H,11,13,16)(H2,17,18,19)/t3-,6-,7-,8-/m1/s1
InChIKeyDUFXRFNPGXQQOI-YXZULKJRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1=C(N(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O)N
CACTVS 3.341NC1=CC(=O)NC(=O)N1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
ACDLabs 10.04O=C1NC(=O)N(C(N)=C1)C2OC(C(O)C2O)COP(=O)(O)O
OpenEye OEToolkits 1.5.0C1=C(N(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N
CACTVS 3.341NC1=CC(=O)NC(=O)N1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
FormulaC9 H14 N3 O9 P
Name6-AMINOURIDINE 5'-MONOPHOSPHATE
ChEMBLCHEMBL514137
DrugBank
ZINCZINC000014975890
PDB chain2q8z Chain B Residue 401 [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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PDB2q8z Structure-Activity Relationships of C6-Uridine Derivatives Targeting Plasmodia Orotidine Monophosphate Decarboxylase.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D23 K102 N104 D136 K138 T194 T195 P264 Q269 N291 G293 R294
Binding residue
(residue number reindexed from 1)		D23 K102 N104 D136 K138 T194 T195 P264 Q269 N291 G293 R294
Annotation score2
Binding affinityMOAD: Ki=2.1uM
PDBbind-CN: -logKd/Ki=5.68,Ki=2.1uM
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:2q8z, PDBe:2q8z, PDBj:2q8z
PDBsum2q8z
PubMed18189347
UniProtQ8IJH3

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