Structure of PDB 7ou4 Chain A Binding Site BS01

Receptor Information
>7ou4 Chain A (length=704) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AHTPMMQQYLRLKAQHPEILLFYRMGDFYELFYDDAKRASQLLDISLTKR
GASPIPMAGIPYHAVENYLAKLVNQGESVAICEQIVERKVVRIVTPGTIS
DEALLQERQDNLLAAIWQDSKGFGYATLDISSGRFRLSEPADRETMAAEL
QRTNPAELLYAEDFAEMSLIEGRRGLRRRPLWEFEIDTARQQLNLQFGTR
DLVGFGVENAPRGLCAAGCLLQYAKDTQRTTLPHIRSITMEREQDSIIMD
AATRRNLEITQNLAGGAENTLASVLDCTVTPMGSRMLKRWLHMPVRDTRV
LLERQQTIGALQDFTAGLQPVLRQVGDLERILARLALRTARPRDLARMRH
AFQQLPELRAQLETVDSAPVQALREKMGEFAELRDLLERAIIDTPPVLVR
DGGVIASGYNEELDEWRALADGLTSKGKALALEKQLYEELFDLLLPHLEA
LQQSASALAELDVLVNLAERAYTLNYTCPTFIDKPGIRITEGRHPVVEQV
LNEPFIANPLNLSPQRRMLIITGPNMGGKSTYMRQTALIALMAYIGSYVP
AQKVEIGPIDRIFTRVGAADDLASGRSTFMVEMTETANILHNATEYSLVL
MDEIGRGTSTYDGLSLAWACAENLANKIKALTLFATHYFELTQLPEKMEG
VANVHLDALIAFMHSVQDGAASKSYGLAVAALAGVPKEVIKRARQKLREL
ESIS
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 chain7ou4 Chain A Residue 1002 [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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PDB7ou4 Cryogenic electron microscopy structures reveal how ATP and DNA binding in MutS coordinates sequential steps of DNA mismatch repair.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		L592 F596 I597 N616 M617 G619 K620 S621 T622 H760
Binding residue
(residue number reindexed from 1)		L501 F505 I506 N525 M526 G528 K529 S530 T531 H664
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:7ou4, PDBe:7ou4, PDBj:7ou4
PDBsum7ou4
PubMed35013597
UniProtP23909|MUTS_ECOLI DNA mismatch repair protein MutS (Gene Name=mutS)

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