Structure of PDB 3qw4 Chain B Binding Site BS01

Receptor Information
>3qw4 Chain B (length=445) Species: 5661 (Leishmania donovani) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TMSFFDLLNERAKRSLLCVGLDPRAKTAAAAVEECKRLIEQTHEYAAAYK
PNAAFFEFFGAEGWAALSEVIRAVPAGIPVVLDAKRGDIADTADAYATSA
FKHLNAHAITASPYMGSDSLQPFMRYPDKAVFVLCKTSNKGSNDLQCLRV
GDRYLYEAVAERAEGPWNVNGNVGLVVGATDPVALARVRARAPTLWFLVP
GIGAQGGSLKASLDAGLRADGSGMLINVSRGLARAADPRAAAKELCEEIN
AIRFAKGASVELAKALVDSHCVRFGNFTLKSGKSSPIYIDLRRLVTYPAI
MRLVAREYAKVLRHYKFDRIAGLPYAALPIASAISNEMNVPLIYPRREAA
IEGEYKKGDRVVIIDDLVSTETKVEAIEKLRSAGLEVVSIVVLVDRDMGA
KAFLNKLGYDFEAVVGLHQLLPLWRKSNAITSQQEADVRAFLGQW
Ligand information
Ligand IDU5P
InChIInChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKeyDJJCXFVJDGTHFX-XVFCMESISA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)COP(=O)(O)O
CACTVS 3.341O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
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)O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O
CACTVS 3.341O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
FormulaC9 H13 N2 O9 P
NameURIDINE-5'-MONOPHOSPHATE
ChEMBLCHEMBL214393
DrugBankDB03685
ZINCZINC000002123545
PDB chain3qw4 Chain B Residue 7485 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3qw4 The Leishmania donovani UMP synthase is essential for promastigote viability and has an unusual tetrameric structure that exhibits substrate-controlled oligomerization.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		D21 K49 N51 T136 S137 P199 Q204 S228 R229
Binding residue
(residue number reindexed from 1)		D22 K50 N52 T137 S138 P200 Q205 S229 R230
Annotation score3
Enzymatic activity
Enzyme Commision number 4.1.1.23: orotidine-5'-phosphate decarboxylase.
Gene Ontology
Molecular Function
GO:0004588 orotate phosphoribosyltransferase activity
GO:0004590 orotidine-5'-phosphate decarboxylase activity
GO:0016757 glycosyltransferase activity
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
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3qw4, PDBe:3qw4, PDBj:3qw4
PDBsum3qw4
PubMed21507942
UniProtH9ABT8

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