Structure of PDB 7aic Chain B Binding Site BS04

Receptor Information
>7aic Chain B (length=663) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RQDNLLAAIWQDSKGFGYATLDISSGRFRLSEPADRETMAAELQRTNPAE
LLYAEDFAEMSLIEGRRGLRRRPLWEFEIDTARQQLNLQFGTRDLVGFGV
ENAPRGLSAAGALLQYAKCTQRTTLPHIRSITMEREQDSIIMDAATRRNL
EITQNLAGGAENTLASVLDSTVTPMGSRMLKRWLHMPVRDTRVLLERQQT
IGALQDFTAGLQPVLRQVGDLERILARLALRTARPRDLARMRHAFQQLPE
LRAQLETVDSAPVQALREKMGEFAELRDLLERAIIDTPPVLVRDGGVIAS
GYNEELDEWRALADGATDYLERLEVRERERTGLDTLKVGFNAVHGYYIQI
SRGQSHLAPINYMRRQTLKNAERYIIPELKEYEDKVLTSKGKALALEKQL
YEELFDLLLPHLEALQQSASALAELDVLVNLAERAYTLNYTSPTFIDKPG
IRITEGRHPVVEQVLNEPFIANPLNLSPQRRMLIITGPNMGGKSTYMRQT
ALIALMAYIGSYVPAQKVEIGPIDRIFTRVGAFMVEMTETANILHNATEY
SLVLMDEIGRGTSTYDGLSLAWAVAENLANKIKALTLFATHYFELTQLPE
KMEGVANVHLDALEHGDTIAFMHSVQDGAASKSYGLAVAALAGVPKEVIK
RARQKLRELESIS
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain7aic Chain B Residue 1801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7aic The selection process of licensing a DNA mismatch for repair.
Resolution5.0 Å
Binding residue
(original residue number in PDB)		V588 L592 E594 M617 G619 K620 S621 D693 H760
Binding residue
(residue number reindexed from 1)		V461 L465 E467 M490 G492 K493 S494 D556 H623
Annotation score3
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003684 damaged DNA binding
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0008301 DNA binding, bending
GO:0016887 ATP hydrolysis activity
GO:0030983 mismatched DNA binding
GO:0032136 adenine/cytosine mispair binding
GO:0042802 identical protein binding
GO:0043531 ADP binding
GO:0140664 ATP-dependent DNA damage sensor activity
Biological Process
GO:0000018 regulation of DNA recombination
GO:0006281 DNA repair
GO:0006298 mismatch repair
GO:0006974 DNA damage response
Cellular Component
GO:0005829 cytosol
GO:0032300 mismatch repair complex
GO:1990710 MutS complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7aic, PDBe:7aic, PDBj:7aic
PDBsum7aic
PubMed33820992
UniProtP23909|MUTS_ECOLI DNA mismatch repair protein MutS (Gene Name=mutS)

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