Structure of PDB 4yvz Chain A Binding Site BS02

Receptor Information
>4yvz Chain A (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 chain4yvz Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4yvz Structural analysis of the diadenylate cyclase reaction of DNA-integrity scanning protein A (DisA) and its inhibition by 3'-dATP.
Resolution2.495 Å
Binding residue
(original residue number in PDB)		L39 D75 G76 L94 G106 T107 R108 H109 T111 S127 R128 R130
Binding residue
(residue number reindexed from 1)		L33 D69 G70 L88 G100 T101 R102 H103 T105 S121 R122 R124
Annotation score3
Binding affinityMOAD: ic50=3uM
PDBbind-CN: -logKd/Ki=5.52,IC50=3uM
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
View graph for
Biological Process
External links
PDB RCSB:4yvz, PDBe:4yvz, PDBj:4yvz
PDBsum4yvz
PubMed26014055
UniProtQ9WY43|DISA_THEMA DNA integrity scanning protein DisA (Gene Name=disA)

[Back to BioLiP]