Structure of PDB 8oru Chain DDD Binding Site BS03

Receptor Information
>8oru Chain DDD (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 DDD Residue 504 [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)		K356 H380
Binding residue
(residue number reindexed from 1)		K355 H379
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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