Structure of PDB 6lzj Chain A Binding Site BS01

Receptor Information
>6lzj Chain A (length=245) Species: 224324 (Aquifex aeolicus VF5) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VIESPVDVVKELVENSLDAKATKVEVEIVKGGKRLIRVKDNGTGIHPEDV
EKVVLEALYSISSVSKFKLRSRFFQEKEGKEIEVEAGNILGTRRVGMPVG
TEVEVRDLFFNLPVRRKFLKKEDTERRKVLELIKEYALTNPEVEFTLFSE
GRETLKLKKSSLKERVEEVFQTKTEELYAEGITLRAFVSRNQQGKYYVFI
NKRPIQNKNLKEFLRKVFGKTLVVLYAELPPFFLELVRELAGKEK
Ligand information
Ligand IDACP
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKeyUFZTZBNSLXELAL-IOSLPCCCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
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)(CP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC11 H18 N5 O12 P3
NamePHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
ChEMBLCHEMBL133463
DrugBankDB03909
ZINCZINC000008295124
PDB chain6lzj Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6lzj A Lynch syndrome-associated mutation at a Bergerat ATP-binding fold destabilizes the structure of the DNA mismatch repair endonuclease MutL.
Resolution1.72836 Å
Binding residue
(original residue number in PDB)		N26 A30 I56 V64 E90 A91 L92 T135
Binding residue
(residue number reindexed from 1)		N15 A19 I45 V53 E56 A57 L58 T101
Annotation score3
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:6lzj, PDBe:6lzj, PDBj:6lzj
PDBsum6lzj
PubMed32571878
UniProtO67518|MUTL_AQUAE DNA mismatch repair protein MutL (Gene Name=mutL)

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