Structure of PDB 1ea6 Chain A Binding Site BS01

Receptor Information
>1ea6 Chain A (length=304) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CSGQVVLSLSTAVKELVENSLDAGATNIDLKLKDYGVDLIEVSDNGCGVE
EENFEGLTLEALSSLCALSDVTISTCHASAKVGTRLMFDHNGKIIQKTPY
PRPRGTTVSVQQLFSTLPVRHKEFQRNIKKEYAKMVQVLHAYCIISAGIR
VSCTNQLGQGKRQPVVCTGGSPSIKENIGSVFGQKQLQSLIPFVQLPPSD
SVCEEYGLSCSDALHNLFYISGFISQCTHGVGRSSTDRQFFFINRRPCDP
AKVCRLVNEVYHMYNRHQYPFVVLNISVDSECVLLQEEKLLLAVLKTSLI
GMFD
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 chain1ea6 Chain A Residue 1366 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ea6 Structure and Function of the N-Terminal 40 kDa Fragment of Human Pms2: A Monomeric Ghl ATPase
Resolution2.7 Å
Binding residue
(original residue number in PDB)		N45 A49 L83 E109 L111
Binding residue
(residue number reindexed from 1)		N19 A23 L57 E60 L62
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
GO:0140664 ATP-dependent DNA damage sensor activity
Biological Process
GO:0006298 mismatch repair
Cellular Component
GO:0032300 mismatch repair complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1ea6, PDBe:1ea6, PDBj:1ea6
PDBsum1ea6
PubMed11574484
UniProtP54278|PMS2_HUMAN Mismatch repair endonuclease PMS2 (Gene Name=PMS2)

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