Structure of PDB 2zz5 Chain A Binding Site BS01

Receptor Information
>2zz5 Chain A (length=213) Species: 145262 (Methanothermobacter thermautotrophicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDVMNRLILAMDLMNRDDALRVTGEVREYIDTVKIGYPLVLSEGMDIIAE
FRKRFGCRIIAAFAVADIPETNEKICRATFKAGADAIIVHGFPGADSVRA
CLNVAEEMGREVFLLTEMSHPGAEMFIQGAADEIARMGVDLGVKNYVGPS
TRPERLSRLREIIGQDSFLISPGVGAQGGDPGETLRFADAIIVGRSIYLA
DNPAAAAAGIIES
Ligand information
Ligand ID6CN
InChIInChI=1S/C10H12N3O9P/c11-2-4-1-6(14)12-10(17)13(4)9-8(16)7(15)5(22-9)3-21-23(18,19)20/h1,5,7-9,15-16H,3H2,(H,12,14,17)(H2,18,19,20)/t5-,7-,8-,9-/m1/s1
InChIKeyGCVKNFUDFHDSJQ-ZOQUXTDFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1=C(N(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O)C#N
CACTVS 3.341O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C(=O)NC(=O)C=C2C#N
ACDLabs 10.04N#CC=1N(C(=O)NC(=O)C=1)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)C#N
CACTVS 3.341O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C(=O)NC(=O)C=C2C#N
FormulaC10 H12 N3 O9 P
Name6-cyanouridine 5'-phosphate
ChEMBLCHEMBL512577
DrugBank
ZINC
PDB chain2zz5 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2zz5 Structural characterization of the molecular events during a slow substrate-product transition in orotidine 5'-monophosphate decarboxylase
Resolution1.56 Å
Binding residue
(original residue number in PDB)		D20 K42 M126 S127 P180 Q185 G202 R203
Binding residue
(residue number reindexed from 1)		D12 K34 M118 S119 P172 Q177 G194 R195
Annotation score2
Binding affinityBindingDB: Ki=29000nM
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:2zz5, PDBe:2zz5, PDBj:2zz5
PDBsum2zz5
PubMed19236876
UniProtO26232|PYRF_METTH Orotidine 5'-phosphate decarboxylase (Gene Name=pyrF)

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