Structure of PDB 7ai5 Chain A Binding Site BS02

Receptor Information
>7ai5 Chain A (length=788) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAIENFDAHTPMMQQYLRLKAQHPEILLFYRMGDFYELFYDDAKRASQLL
DISLTKRGASAGEPIPMAGIPYHAVENYLAKLVNQGESVAICEQIGDPAT
SKGPVERKVVRIVTPGTISDEALLQERQDNLLAAIWQDSKGFGYATLDIS
SGRFRLSEPADRETMAAELQRTNPAELLYAEDFAEMSLIEGRRGLRRRPL
WEFEIDTARQQLNLQFGTRDLVGFGVENAPRGLCAAGCLLQYAKDTQRTT
LPHIRSITMEREQDSIIMDAATRRNLEITQNLAGGAENTLASVLDCTVTP
MGSRMLKRWLHMPVRDTRVLLERQQTIGALQDFTAGLQPVLRQVGDLERI
LARLALRTARPRDLARMRHAFQQLPELRAQLETVDSAPVQALREKMGEFA
ELRDLLERAIIDTPPVLVRDGGVIASGYNEELDEWRALADGATDYLERLE
VRERERTGLDTLKVGFNAVHGYYIQISRGQSHLAPINYMRRQTLKNAERY
IIPELKEYEDKVLTSKGKALALEKQLYEELFDLLLPHLEALQQSASALAE
LDVLVNLAERAYTLNYTCPTFIDKPGIRITEGRHPVVEQVLNEPFIANPL
NLSPQRRMLIITGPNMGGKSTYMRQTALIALMAYIGSYVPAQKVEIGPID
RIFTRVGFMVEMTETANILHNATEYSLVLMDEIGRGTSTYDGLSLAWACA
ENLANKIKALTLFATHYFELTQLPEKMEGVANVHLDALEHGDTIAFMHSV
QDGAASKSYGLAVAALAGVPKEVIKRARQKLRELESIS
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain7ai5 Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ai5 The selection process of licensing a DNA mismatch for repair.
Resolution4.4 Å
Binding residue
(original residue number in PDB)		L592 F596 N616 M617 G619 K620 S621 H760
Binding residue
(residue number reindexed from 1)		L591 F595 N615 M616 G618 K619 S620 H748
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003684 damaged DNA binding
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0008301 DNA binding, bending
GO:0016887 ATP hydrolysis activity
GO:0030983 mismatched DNA binding
GO:0032136 adenine/cytosine mispair binding
GO:0042802 identical protein binding
GO:0043531 ADP binding
GO:0140664 ATP-dependent DNA damage sensor activity
Biological Process
GO:0000018 regulation of DNA recombination
GO:0006281 DNA repair
GO:0006298 mismatch repair
GO:0006974 DNA damage response
Cellular Component
GO:0005829 cytosol
GO:0032300 mismatch repair complex
GO:1990710 MutS complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7ai5, PDBe:7ai5, PDBj:7ai5
PDBsum7ai5
PubMed33820992
UniProtP23909|MUTS_ECOLI DNA mismatch repair protein MutS (Gene Name=mutS)

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