Structure of PDB 7ou0 Chain B Binding Site BS02

Receptor Information
>7ou0 Chain B (length=602) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNLLAAIWQDSKGFGYATLDISSGRFRLSEPADRETMAAELQRTNPAELL
YAEDFAEMSLIEGRRGLRRRPLWEFEIDTARQQLNLQFGTRDLVGFGVEN
APRGLCAAGCLLQYAKDTQRTTLPHIRSITMEREQDSIIMDAATRRNLEI
TQNLAGGAENTLASVLDCTVTPMGSRMLKRWLHMPVRDTRVLLERQQTIG
ALQDFTAGLQPVLRQVGDLERILARLALRTARPRDLARMRHAFQQLPELR
AQLETVDSAPVQALREKMGEFAELRDLLERAIIDTPPVLVRDGGVIASGY
NEELDEWRALADGDKVLTSKGKALALEKQLYEELFDLLLPHLEALQQSAS
ALAELDVLVNLAERAYTLNYTCPTFIDKPGIRITEGRHPVVEQVLNEPFI
ANPLNLSPQRRMLIITGPNMGGKSTYMRQTALIALMAYIGSYVPAQKVEI
GPIDRIFTRVGAADDLASGRSTFMVEMTETANILHNATEYSLVLMDEIGR
GTSTYDGLSLAWACAENLANKIKALTLFATHYFELTQLPEKMEGVANVHL
DALEHGDTIAFMHSVQDGAASKSYGLAVAALAGVPKEVIKRARQKLRELE
SI
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 chain7ou0 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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PDB7ou0 Cryogenic electron microscopy structures reveal how ATP and DNA binding in MutS coordinates sequential steps of DNA mismatch repair.
Resolution3.8 Å
Binding residue
(original residue number in PDB)		I597 M617 G619 K620 S621 T622 H760
Binding residue
(residue number reindexed from 1)		I400 M420 G422 K423 S424 T425 H563
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:7ou0, PDBe:7ou0, PDBj:7ou0
PDBsum7ou0
PubMed35013597
UniProtP23909|MUTS_ECOLI DNA mismatch repair protein MutS (Gene Name=mutS)

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