Structure of PDB 8omq Chain A Binding Site BS01

Receptor Information
>8omq Chain A (length=745) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GVVGVKMSAQRQVGVGYVDSIQRKLGLCEFPDNDQFSNLEALLIQIGPKE
CVLPDMGKLRQIIQRGGILITERKKADFSTKDIYQDLNRLLKMNSAVLPE
MENQVAVSSLSAVIKFLLSDDSNFGQFELTTFDFSQYMKLDIAAVRALNL
FQGSVEDTTGSQSLAALLNKCKTPQGQRLVNQWIKQPLMDKNRIEERLNL
VEAFVEDAELRQTLQEDLLRRFPDLNRLAKKFQRQAANLQDCYRLYQGIN
QLPNVIQALEKHEGKHQKLLLAVFVTPLTDLRSDFSKFQEMIETTLDMDQ
VENHEFLVKPSFDPNLSELREIMNDLEKKMQSTLISAARDLGLDPGKQIK
RVTCKEEKVLRNNKNFSTVDIQKNGVKFTNSKLTSLNEEYTKNKTEYEEA
QDAIVKEIVNISSGYVEPMQTLNDVLAQLDAVVSFAHVSNGAPVPYVRPA
ILEKGQGRIILKASRHACVEVQDEIAFIPNDVYFEKDKQMFHIITGPNMG
GKSTYIRQTGVIVLMAQIGCFVPCESAEVSIVDCILARVGAGDSQLKGVS
TFMAEMLETASILRSATKDSLIIIDELGRGTSTYDGFGLAWAISEYIATK
IGAFCMFATHFHELTALANQIPTVNNLHVTALTTEETLTMLYQVKKGVCD
QSFGIHVAELANFPKHVIECAKQKALELEEFQYIAKKCYLEREQGEKIIQ
EFLSKVKQMPFTEMSEENITIKLKQLKAEVIAKNNSFVNEIISRI
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 chain8omq 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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PDB8omq DNA-unbound MutSbeta-ATP complex (straight clamp form)
Resolution3.11 Å
Binding residue
(original residue number in PDB)		S723 T724 F725
Binding residue
(residue number reindexed from 1)		S550 T551 F552
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0000400 four-way junction DNA binding
GO:0003677 DNA binding
GO:0003682 chromatin binding
GO:0003684 damaged DNA binding
GO:0003690 double-stranded DNA binding
GO:0003697 single-stranded DNA binding
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0008094 ATP-dependent activity, acting on DNA
GO:0016887 ATP hydrolysis activity
GO:0019237 centromeric DNA 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:0032143 single thymine insertion binding
GO:0032181 dinucleotide repeat insertion binding
GO:0032357 oxidized purine DNA binding
GO:0032405 MutLalpha complex binding
GO:0042803 protein homodimerization activity
GO:0043531 ADP binding
GO:0140664 ATP-dependent DNA damage sensor activity
Biological Process
GO:0001701 in utero embryonic development
GO:0002204 somatic recombination of immunoglobulin genes involved in immune response
GO:0006119 oxidative phosphorylation
GO:0006281 DNA repair
GO:0006298 mismatch repair
GO:0006301 postreplication repair
GO:0006302 double-strand break repair
GO:0006312 mitotic recombination
GO:0006974 DNA damage response
GO:0007281 germ cell development
GO:0008340 determination of adult lifespan
GO:0008584 male gonad development
GO:0008630 intrinsic apoptotic signaling pathway in response to DNA damage
GO:0010165 response to X-ray
GO:0010224 response to UV-B
GO:0016446 somatic hypermutation of immunoglobulin genes
GO:0016447 somatic recombination of immunoglobulin gene segments
GO:0019724 B cell mediated immunity
GO:0030183 B cell differentiation
GO:0031573 mitotic intra-S DNA damage checkpoint signaling
GO:0042771 intrinsic apoptotic signaling pathway in response to DNA damage by p53 class mediator
GO:0043524 negative regulation of neuron apoptotic process
GO:0043570 maintenance of DNA repeat elements
GO:0045190 isotype switching
GO:0045910 negative regulation of DNA recombination
GO:0048298 positive regulation of isotype switching to IgA isotypes
GO:0048304 positive regulation of isotype switching to IgG isotypes
GO:0051096 positive regulation of helicase activity
GO:0051726 regulation of cell cycle
GO:0071168 protein localization to chromatin
Cellular Component
GO:0000781 chromosome, telomeric region
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005694 chromosome
GO:0016020 membrane
GO:0032301 MutSalpha complex
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:8omq, PDBe:8omq, PDBj:8omq
PDBsum8omq
PubMed
UniProtP43246|MSH2_HUMAN DNA mismatch repair protein Msh2 (Gene Name=MSH2)

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