Structure of PDB 7ou4 Chain A Binding Site BS02

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 IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-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)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[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)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain7ou4 Chain B 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)		G666 S668
Binding residue
(residue number reindexed from 1)		G575 S577
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

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Molecular Function
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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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