Structure of PDB 8omo Chain B Binding Site BS01

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 A 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)		I945 S950 T951 F952
Binding residue
(residue number reindexed from 1)		I414 S419 T420 F421
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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