Structure of PDB 7vuk Chain A Binding Site BS01

Receptor Information
>7vuk Chain A (length=421) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRDVLEVLEFPRVRALLAERAKTPLGRELALALAPLPREEAEKRHELTGE
ALSYPYALPEAGTLREAYGRALAGARLSGPELLKAAKALEEAMALKEELL
PLKNALSQVAEGIGDHTPFLERVRKALDEEGAVKDEASPRLAQIRRELRP
LRQQILKLNNRLQALRLKEEEEVNRILRDLSERLAKDEGVPKTLEALGLL
DLVQAQAALARDLGLSRPAFGERYELYRAFHPLIPDAVRNSFALDEKNRI
LLISGPNMGGKTALLKTLGLAVLMAQSGLFVAAEKALLAWPDRVYADIGD
LQENLSTFAGHLRRLREMLEEATSHSLVLIDELGSGTDPEEGAALSQAIL
EALLERGVKGMVTTHLSPLKAFAQGREGIQNASMRFDALRPTYELVLGVP
SYALAIARRLALPEEVLKRAE
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 chain7vuk Chain A Residue 517 [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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PDB7vuk Structural and functional insights into the mechanism by which MutS2 recognizes a DNA junction.
Resolution3.38 Å
Binding residue
(original residue number in PDB)		I294 A297 V298 N317 M318 G319 G320 K321 T322 A323 Y458
Binding residue
(residue number reindexed from 1)		I234 A237 V238 N257 M258 G259 G260 K261 T262 A263 Y393
Annotation score5
Enzymatic activity
Enzyme Commision number 3.1.-.-
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0030983 mismatched DNA binding
Biological Process
GO:0006298 mismatch repair

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7vuk, PDBe:7vuk, PDBj:7vuk
PDBsum7vuk
PubMed35439431
UniProtQ5SHT5|MUTS2_THET8 Endonuclease MutS2 (Gene Name=mutS2)

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