Structure of PDB 3c23 Chain B Binding Site BS01

Receptor Information
>3c23 Chain B (length=349) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPQELIEKIKLISPGTELRKALDDIINANFGALIFLVDDPKKYEDVIQGG
FWLDTDFSAEKLYELSKMDGAIVLSEDITKIYYANVHLVPDPTIPTGETG
TRHRTAERLAKQTGKVVIAVSRRRNIISLYYKNYKYVVNQVDFLISKVTQ
AISTLEKYKDNFNKLLSELEVLELENRVTLADVVRTLAKGFELLRIVEEI
RPYIVELGEEGRLARMQLRELTEDVDDLLVLLIMDYSSEEVEEETAQNIL
QDFITRREPSPISISRVLGYDVQQAAQLDDVLVSARGYRLLKTVARIPLS
IGYNVVRMFKTLDQISKASVEDLKKVEGIGEKRARAISESISSLKHRKT
Ligand information
Ligand ID3AT
InChIInChI=1S/C10H16N5O12P3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(25-10)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,10,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,10+/m0/s1
InChIKeyNLIHPCYXRYQPSD-BAJZRUMYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3
OpenEye OEToolkits 1.7.5c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](C[C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C[C@H]3O
OpenEye OEToolkits 1.7.5c1nc(c2c(n1)n(cn2)C3C(CC(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N
FormulaC10 H16 N5 O12 P3
Name3'-DEOXYADENOSINE-5'-TRIPHOSPHATE;
CORDYCEPIN TRIPHOSPHATE
ChEMBLCHEMBL480329
DrugBankDB01860
ZINCZINC000013540909
PDB chain3c23 Chain B Residue 612 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3c23 Structural Biochemistry of a Bacterial Checkpoint Protein Reveals Diadenylate Cyclase Activity Regulated by DNA Recombination Intermediates
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G76 L94 T107 R108 T111 S127 R128 R130
Binding residue
(residue number reindexed from 1)		G70 L88 T101 R102 T105 S121 R122 R124
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.7.85: diadenylate cyclase.
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004016 adenylate cyclase activity
GO:0005524 ATP binding
GO:0016779 nucleotidyltransferase activity
GO:0106408 diadenylate cyclase activity
Biological Process
GO:0006281 DNA repair

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3c23, PDBe:3c23, PDBj:3c23
PDBsum3c23
PubMed18439896
UniProtQ9WY43|DISA_THEMA DNA integrity scanning protein DisA (Gene Name=disA)

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