Structure of PDB 6lzi Chain A Binding Site BS01

Receptor Information
>6lzi Chain A (length=240) Species: 224324 (Aquifex aeolicus VF5) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VIESPVDVVKELVENSLDAKATKVEVEIVKKRLIRVKDNGTGIHPEDVEK
VVEALYSISSVSKFKLRSRFFQEKEGKEIEVEAGNILGTRRVGMPVGTEV
EVRDLFFNLPVRRKFLKKEDTERRKVLELIKEYALTNPEVEFTLFSEGRE
TLKLKKSSLKERVEEVFQTKTEELYAEGITLRAFVSRNQGKYYVFINKRP
IQNKNLKEFLRKVFTLVVLYAELPPFLELVRELAGKEKPI
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 chain6lzi Chain A Residue 407 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6lzi A Lynch syndrome-associated mutation at a Bergerat ATP-binding fold destabilizes the structure of the DNA mismatch repair endonuclease MutL.
Resolution1.69106 Å
Binding residue
(original residue number in PDB)		N26 A30 I56 E90 A91 L92 T135
Binding residue
(residue number reindexed from 1)		N15 A19 I43 E53 A54 L55 T98
Annotation score5
Enzymatic activity
Enzyme Commision number ?
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:6lzi, PDBe:6lzi, PDBj:6lzi
PDBsum6lzi
PubMed32571878
UniProtO67518|MUTL_AQUAE DNA mismatch repair protein MutL (Gene Name=mutL)

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