Structure of PDB 1ng9 Chain A Binding Site BS03

Receptor Information
>1ng9 Chain A (length=794) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSAIENFDAHTPMMQQYLRLKAQHPEILLFYRMGDFYELFYDDAKRASQL
LDISLTKRGASAGEPIPMAGIPYHAVENYLAKLVNQGESVAICEQIGDPA
TSKGPVERKVVRIVTPGTISDEALLQERQDNLLAAIWQDSKGFGYATLDI
SSGRFRLSEPADRETMAAELQRTNPAELLYAEDFAEMSLIEGRRGLRRRP
LWEFEIDTARQQLNLQFGTRDLVGFGVENAPRGLCAAGCLLQYAKDTQRT
TLPHIRSITMEREQDSIIMDAATRRNLEITQNLAGGAENTLASVLDCTVT
PMGSRMLKRWLHMPVRDTRVLLERQQTIGALQDFTAGLQPVLRQVGDLER
ILARLALRTARPRDLARMRHAFQQLPELRAQLETVDSAPVQALREKMGEF
AELRDLLERAIIDTPPVLVRDGGVIASGYNEELDEWRALADGATDYLERL
EVRERERTGLDTLKVGFNAVHGYYIQISRGQSHLAPINYMRRQTLKNAER
YIIPELKEYEDKVLTSKGKALALEKQLYEELFDLLLPHLEALQQSASALA
ELDVLVNLAERAYTLNYTCPTFIDKPGIRITEGRHPVVEQVLNEPFIANP
LNLSPQRRMLIITGPNMGGKSTYMRQTALIALMAYIGSYVPAQKVEIGPI
DRIFTRVGAGRSTFMVEMTETANILHNATEYSLVLMDEIGAGTSTYDGLS
LAWACAENLANKIKALTLFATHYFELTQLPEKMEGVANVHLDALEHGDTI
AFMHSVQDGAASKSYGLAVAALAGVPKEVIKRARQKLRELESIS
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 chain1ng9 Chain A Residue 2001 [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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PDB1ng9 The alternating ATPase domains of MutS control DNA mismatch repair
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L592 F596 I597 N616 M617 G619 K620 S621 T622 H760
Binding residue
(residue number reindexed from 1)		L592 F596 I597 N616 M617 G619 K620 S621 T622 H754
Annotation score5
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
View graph for
Cellular Component
External links
PDB RCSB:1ng9, PDBe:1ng9, PDBj:1ng9
PDBsum1ng9
PubMed12554674
UniProtP23909|MUTS_ECOLI DNA mismatch repair protein MutS (Gene Name=mutS)

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