Structure of PDB 7rci Chain A Binding Site BS01

Receptor Information
>7rci Chain A (length=317) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QVVLSLSTAVKELVENSLDAGATNIDLKLKDYGVDLIEVSDNGCGVEEEN
FEGLTLEFADLTQVETFGEALSSLCALSDVTISTCHASAKVGTRLMFDHN
GKIIQKTPYPRPRGTTVSVQQLFSTLPVRHKEFQRNIKKEYAKMVQVLHA
YCIISAGIRVSCTNQLGQGKRQPVVCTGGSPSIKENIGSVFGQKQLQSLI
PFVQLPPSDSVCEEYGLSCSDALHNLFYISGFISQCTHGVGRSSTDRQFF
FINRRPCDPAKVCRLVNEVYHMYNRHQYPFVVLNISVDSECVDISILLQE
EKLLLAVLKTSLIGMFD
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 chain7rci Chain A Residue 401 [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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PDB7rci PMS2 variant results in loss of ATPase activity without compromising mismatch repair.
Resolution2.12 Å
Binding residue
(original residue number in PDB)		N45 A49 L83 E109 L111 T155
Binding residue
(residue number reindexed from 1)		N16 A20 L54 E69 L71 T115
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:7rci, PDBe:7rci, PDBj:7rci
PDBsum7rci
PubMed35189042
UniProtP54278|PMS2_HUMAN Mismatch repair endonuclease PMS2 (Gene Name=PMS2)

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