Structure of PDB 6i5f Chain B Binding Site BS01

Receptor Information
>6i5f Chain B (length=777) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NFDAHTPMMQQYLRLKAQHPEILLFYRMGDFYELFYDDAKRASQLLDISL
TKRGASAGEPIPMAGIPYHAVENYLAKLVNQGESVAICEGPVERKVVRIV
TPGTISDEALLQERQDNLLAAIWQDSKGFGYATLDISSGRFRLSEPADRE
TMAAELQRTNPAELLYAEDFAEMSLIEGRRGLRRRPLWEFEIDTARQQLN
LQFGTRDLVGFGVENAPRGLCAAGCLLQYAKDTQRTTLPHIRSITMEREQ
DSIIMDAATRRNLEITQNLAGGAENTLASVLDCTVTPMGSRMLKRWLHMP
VRDTRVLLERQQTIGALQDFTAGLQPVLRQVGDLERILARLALRTARPRD
LARMRHAFQQLPELRAQLETVDSAPVQALREKMGEFAELRDLLERAIIDT
PPVLVRDGGVIASGYNEELDEWRALADGATDYLERLEVRERERTGLDTLK
VGFNAVHGYYIQISRGQSHLAPINYMRRQTLKNAERYIIPELKEYEDKVL
TSKGKALALEKQLYEELFDLLLPHLEALQQSASALAELDVLVNLAERAYT
LNYTCPTFIDKPGIRITEGRHPVVEQVLNEPFIANPLNLSPQRRMLIITG
PNMGGKSTYMRQTALIALMAYIGSYVPAQKVEIGPIDRIFTRVGRSTFMV
EMTETANILHNATEYSLVLMDEIGRGTSTYDGLSLAWACAENLANKIKAL
TLFATHYFELTQLPEKMEGVANVHLDALEHGDTIAFMHSVQDGAASKSYG
LAVAALAGVPKEVIKRARQKLRELESI
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 chain6i5f Chain B Residue 908 [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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PDB6i5f Sharp kinking of a coiled-coil in MutS allows DNA binding and release.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		F596 I597 N616 M617 G619 K620 S621 T622 H760
Binding residue
(residue number reindexed from 1)		F582 I583 N602 M603 G605 K606 S607 T608 H738
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:6i5f, PDBe:6i5f, PDBj:6i5f
PDBsum6i5f
PubMed31372631
UniProtP23909|MUTS_ECOLI DNA mismatch repair protein MutS (Gene Name=mutS)

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