Structure of PDB 1km6 Chain A Binding Site BS01

Receptor Information
>1km6 Chain A (length=209) Species: 145262 (Methanothermobacter thermautotrophicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RLILAMDLMNRDDALRVTGEVREYIDTVKIGYPLVLSEGMDIIAEFRKRF
GCRIIAAFAVADIPETNEKICRATFKAGADAIIVHGFPGADSVRACLNVA
EEMGREVFLLTEMSHPGAEMFIQGAADEIARMGVDLGVKNYVGPSTRPER
LSRLREIIGQDSFLISPGVGAQGGDPGETLRFADAIIVGRSIYLADNPAA
AAAGIIESI
Ligand information
Ligand IDOMP
InChIInChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/t4-,6-,7-,8-/m1/s1
InChIKeyKYOBSHFOBAOFBF-XVFCMESISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5C1=C(N(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)O
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C(=O)NC(=O)C=C2C(O)=O
OpenEye OEToolkits 1.7.5C1=C(N(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)O
CACTVS 3.385O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C(=O)NC(=O)C=C2C(O)=O
ACDLabs 10.04O=C(O)C=1N(C(=O)NC(=O)C=1)C2OC(C(O)C2O)COP(=O)(O)O
FormulaC10 H13 N2 O11 P
NameOROTIDINE-5'-MONOPHOSPHATE
ChEMBLCHEMBL1207358
DrugBankDB02957
ZINCZINC000004095542
PDB chain1km6 Chain A Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1km6 Mapping the active site-ligand interactions of orotidine 5'-monophosphate decarboxylase by crystallography.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		D20 K42 M126 S127 P180 Q185 G202 R203
Binding residue
(residue number reindexed from 1)		D7 K29 M113 S114 P167 Q172 G189 R190
Annotation score4
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: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:1km6, PDBe:1km6, PDBj:1km6
PDBsum1km6
PubMed11900543
UniProtO26232|PYRF_METTH Orotidine 5'-phosphate decarboxylase (Gene Name=pyrF)

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