Structure of PDB 8omo Chain B Binding Site BS02

Receptor Information
>8omo Chain B (length=573) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEFMTINGTTLRNLEILQNQTDMKTKGSLLWVLDHTKTSFGRRKLKKWVT
QPLLKLREINARLDAVSEVLHSESSVFGQIENHLRKLPDIERGLCSIYHK
KCSTQEFFLIVKTLYHLKSEFQAIIPAVNSHIQSDLLRTVILEIPELLSP
VEHYLKILNEQAAKVGDKTELFKDLSDFPLIKKRKDEIQGVIDEIRMHLQ
EIRKILKNPSAQYVTVSGQEFMIEIKNSAVSCIPTDWVKVGSTKAVSRFH
SPFIVENYRHLNQLREQLVLDCSAEWLDFLEKFSEHYHSLCKAVHHLATV
DCIFSLAKVAKQGDYCRPTVQEERKIVIKNGRHPVIDVLLGEQDQYVPNN
TDLSEDSERVMIITGPNMGGKSSYIKQVALITIMAQIGSYVPAEEATIGI
VDGIFTRMGAADNIYKGRSTFMEELTDTAEIIRKATSQSLVILDELGRGT
STHDGIAIAYATLEYFIRDVKSLTLFVTHYPPVCELEKNYSHQVGNYHMG
FLVSDFVTFLYQITRGIAARSYGLNVAKLADVPGEILKKAAHKSKELEGL
INTKRKRLKYFAKLWQDLQKWTE
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 chain8omo Chain B Residue 2000 [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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PDB8omo DNA-unbound MutSbeta-ATP complex (bent clamp form)
Resolution3.43 Å
Binding residue
(original residue number in PDB)		D875 Y877 V878 N898 G900 G901 K902 S903 S904 E976 Y1057
Binding residue
(residue number reindexed from 1)		D344 Y346 V347 N367 G369 G370 K371 S372 S373 E445 Y511
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003690 double-stranded DNA binding
GO:0003697 single-stranded DNA binding
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0019899 enzyme binding
GO:0030983 mismatched DNA binding
GO:0032137 guanine/thymine mispair binding
GO:0032139 dinucleotide insertion or deletion binding
GO:0032142 single guanine insertion binding
GO:0032181 dinucleotide repeat insertion binding
GO:0032357 oxidized purine DNA binding
GO:0042803 protein homodimerization activity
GO:0140664 ATP-dependent DNA damage sensor activity
Biological Process
GO:0006281 DNA repair
GO:0006298 mismatch repair
GO:0006312 mitotic recombination
GO:0016447 somatic recombination of immunoglobulin gene segments
GO:0043570 maintenance of DNA repeat elements
GO:0045910 negative regulation of DNA recombination
GO:0051096 positive regulation of helicase activity
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0016020 membrane
GO:0032302 MutSbeta complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8omo, PDBe:8omo, PDBj:8omo
PDBsum8omo
PubMed
UniProtP20585|MSH3_HUMAN DNA mismatch repair protein Msh3 (Gene Name=MSH3)

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