Structure of PDB 4yxj Chain A Binding Site BS01

Receptor Information
>4yxj 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 IDAPC
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1
InChIKeyCAWZRIXWFRFUQB-IOSLPCCCSA-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)(C[P@](=O)(O)OP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)C[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)(CP(=O)(O)OP(=O)(O)O)O)O)O)N
ACDLabs 10.04O=P(O)(O)OP(=O)(O)CP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
FormulaC11 H18 N5 O12 P3
NameDIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER;
ALPHA,BETA-METHYLENEADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL132722
DrugBankDB02596
ZINCZINC000008295117
PDB chain4yxj Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4yxj Structural analysis of the diadenylate cyclase reaction of DNA-integrity scanning protein A (DisA) and its inhibition by 3'-dATP.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		L39 G76 H93 L94 G106 T107 R108 T111 S127 R128 R129
Binding residue
(residue number reindexed from 1)		L33 G70 H87 L88 G100 T101 R102 T105 S121 R122 R123
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
View graph for
Biological Process
External links
PDB RCSB:4yxj, PDBe:4yxj, PDBj:4yxj
PDBsum4yxj
PubMed26014055
UniProtQ9WY43|DISA_THEMA DNA integrity scanning protein DisA (Gene Name=disA)

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