Structure of PDB 3n3m Chain A Binding Site BS02

Receptor Information
>3n3m Chain A (length=328) 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
RAITKNPYPQKAAQMYYDQINAILKQNM
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 chain3n3m Chain B Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3n3m Crystal structure of Plasmodium falciparum orotidine 5'-monophosphate decarboxylase complexed with 6-amino-UMP
Resolution1.47 Å
Binding residue
(original residue number in PDB)		D141 I142 T145
Binding residue
(residue number reindexed from 1)		D148 I149 T152
Annotation score2
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:3n3m, PDBe:3n3m, PDBj:3n3m
PDBsum3n3m
PubMed
UniProtQ8IJH3

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