Structure of PDB 8oru Chain CCC Binding Site BS01

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 IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain8oru Chain CCC Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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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)		R146 I147 G148 K149 T150 A151 M303 F335 T353 A354 V358 E404 K406 N429
Binding residue
(residue number reindexed from 1)		R145 I146 G147 K148 T149 A150 M302 F334 T352 A353 V357 E403 K405 N428
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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