Structure of PDB 8oru Chain CCC Binding Site BS02

Receptor Information
>8oru Chain CCC (length=459) Species: 523846 (Methanothermus fervidus DSM 2088) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GETKKMICLVDGEHYFPVVKDSIEILDDLEHIDVVAVVFIGGTEKLQIED
PKEYSEKLGKPVFFGPDPKKIPYDVIKKCVKKYNADIVMDLSDEPVVDYT
KRFRIASIVLKEGAVYQGADFKFEPLTEYDVLEKPSIKIIGTGKRIGKTA
VSAYAARVIHKHKYNPCVVAMGRGGPREPEIVEGNKIEITAEYLLEQADK
GVHAASDHWEDALMSRILTVGCRRCGGGMLGDTFITNVKRGAEIANKLDS
DFVIMEGSGAAIPPVKTNRQIVTVGANQPMININNFFGPFRIGLADLVII
TMCEEPMATTEKIKKVEKFIKEINPSANVIPTVFRPKPVGNVEGKKVLFA
TTAPKVVVGKLVNYLESKYGCDVVGVTPHLSNRPLLRRDLKKYINKADLM
LTELKAAAVDVATRVAIEAGLDVVYCDNIPVVIDESYGNIDDAIIEVVEM
AIDDFKNNR
Ligand information
Ligand IDDG2
InChIInChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1
InChIKeyXOHUEYCVLUUEJJ-UWTATZPHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)[C@@H](CO[P](O)(O)=O)O[P](O)(O)=O
OpenEye OEToolkits 2.0.5C(C(C(=O)O)OP(=O)(O)O)OP(=O)(O)O
CACTVS 3.385OC(=O)[CH](CO[P](O)(O)=O)O[P](O)(O)=O
OpenEye OEToolkits 2.0.5C([C@H](C(=O)O)OP(=O)(O)O)OP(=O)(O)O
FormulaC3 H8 O10 P2
Name(2R)-2,3-diphosphoglyceric acid;
2,3-Bisphosphoglyceric acid;
2,3-bisphosphoglycerate;
2,3-BPG;
2,3-diphosphoglyceric acid;
2,3-diphosphoglycerate;
2,3-DPG;
(2~{R})-2,3-diphosphonooxypropanoic acid
ChEMBL
DrugBank
ZINCZINC000003869234
PDB chain8oru Chain CCC Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8oru Structural characterization of a novel cyclic 2,3-diphosphoglycerate synthetase involved in extremolyte production in the archaeon Methanothermus fervidus
Resolution2.23 Å
Binding residue
(original residue number in PDB)		K145 R146 K149 R174 D208 S259 G260
Binding residue
(residue number reindexed from 1)		K144 R145 K148 R173 D207 S258 G259
Annotation score5
Enzymatic activity
Enzyme Commision number 6.5.1.9: cyclic 2,3-diphosphoglycerate synthase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0036356 cyclic 2,3-diphosphoglycerate synthetase activity
Biological Process
GO:0006094 gluconeogenesis
GO:1901369 cyclic 2,3-bisphospho-D-glycerate 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:8oru, PDBe:8oru, PDBj:8oru
PDBsum8oru
PubMed38045033
UniProtO93732|CPGS_METFV Cyclic 2,3-diphosphoglycerate synthetase (Gene Name=cpgS)

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