Structure of PDB 3g1f Chain H Binding Site BS01

Receptor Information
>3g1f Chain H (length=216) Species: 187420 (Methanothermobacter thermautotrophicus str. Delta H) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVMNRLILAMDLMNRDDALRVTGEVREYIDTVKIGYPLVLSEGMDIIAEF
RKRFGCRIIADFKVADIPETNEKICRATFKAGADAIIVHGFPGADSVRAC
LNVAEEMGREVFLLTEMSHPGAEMFIQGAADEIARMGVDLGVKNYVGPST
RPERLSRLREIIGQDSFLISPGVGAQGGDPGETLRFADAIIVGRSIYLAD
NPAAAAAGIIESIKDL
Ligand information
Ligand ID2OM
InChIInChI=1S/C10H15N2O11P/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/h3-4,6-8,14-15H,1-2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/t3-,4-,6-,7-,8-/m1/s1
InChIKeyZVESSEXVBFSYOC-NFTAXOAUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C(N(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)O
OpenEye OEToolkits 1.5.0C1[C@@H](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 3.341O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2[C@H](CC(=O)NC2=O)C(O)=O
CACTVS 3.341O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2[CH](CC(=O)NC2=O)C(O)=O
ACDLabs 10.04O=C(O)C1N(C(=O)NC(=O)C1)C2OC(C(O)C2O)COP(=O)(O)O
FormulaC10 H15 N2 O11 P
Name5,6-dihydroorotidine 5'-monophosphate
ChEMBL
DrugBank
ZINCZINC000058633028
PDB chain3g1f Chain G Residue 229 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3g1f Mechanism of the orotidine 5'-monophosphate decarboxylase-catalyzed reaction: evidence for substrate destabilization.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		D75 I76 T79
Binding residue
(residue number reindexed from 1)		D66 I67 T70
Annotation score2
Binding affinityMOAD: Ki=100uM
Enzymatic activity
Catalytic site (original residue number in PDB) K42 D70 K72 D75
Catalytic site (residue number reindexed from 1) K33 D61 K63 D66
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:3g1f, PDBe:3g1f, PDBj:3g1f
PDBsum3g1f
PubMed19435314
UniProtO26232|PYRF_METTH Orotidine 5'-phosphate decarboxylase (Gene Name=pyrF)

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