Structure of PDB 1los Chain B Binding Site BS02

Receptor Information
>1los Chain B (length=206) Species: 187420 (Methanothermobacter thermautotrophicus str. Delta H) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNRLILAMDLMNRDDALRVTGEVREYIDTVKIGYPLVLSEGMDIIAEFRK
RFGCRIIADFKVADIPETNEKICRATFKAGADAIIVHGFPGADSVRACLN
VAEEMGREVFLLTEMSHPGAEMFIQGAADEIARMGVDLGVKNYVGPSTRP
ERLSRLREIIGQDSFLISPGVGDPGETLRFADAIIVGASIYLADNPAAAA
AGIIES
Ligand information
Ligand IDUP6
InChIInChI=1S/C8H12N3O9P/c12-4-1-9-11(8(15)10-4)7-6(14)5(13)3(20-7)2-19-21(16,17)18/h1,3,5-7,13-14H,2H2,(H,10,12,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1
InChIKeyLRVZOSYMNMNQFR-SHUUEZRQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1=NN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O
CACTVS 3.341O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2N=CC(=O)NC2=O
CACTVS 3.341O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2N=CC(=O)NC2=O
OpenEye OEToolkits 1.5.0C1=NN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
ACDLabs 10.04O=C1N(N=CC(=O)N1)C2OC(C(O)C2O)COP(=O)(O)O
FormulaC8 H12 N3 O9 P
Name6-AZA URIDINE 5'-MONOPHOSPHATE;
6-AZA-UMP
ChEMBLCHEMBL463480
DrugBankDB03718
ZINCZINC000012503861
PDB chain1los Chain B Residue 5002 [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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PDB1los Crystal structures of inhibitor complexes reveal an alternate binding mode in orotidine-5'-monophosphate decarboxylase.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		D1020 K1042 K1072 M1126 S1127 P1180 G1202 A1203
Binding residue
(residue number reindexed from 1)		D9 K31 K61 M115 S116 P169 G187 A188
Annotation score2
Binding affinityMOAD: Ki=64nM
BindingDB: Ki=12400nM
Enzymatic activity
Catalytic site (original residue number in PDB) K1042 D1070 K1072 D1075
Catalytic site (residue number reindexed from 1) K31 D59 K61 D64
Enzyme Commision number 4.1.1.23: orotidine-5'-phosphate decarboxylase.
Gene Ontology
Molecular Function
GO:0004590 orotidine-5'-phosphate decarboxylase 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:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1los, PDBe:1los, PDBj:1los
PDBsum1los
PubMed12011084
UniProtO26232|PYRF_METTH Orotidine 5'-phosphate decarboxylase (Gene Name=pyrF)

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