Structure of PDB 1fw6 Chain A Binding Site BS03

Receptor Information
>1fw6 Chain A (length=759) Species: 271 (Thermus aquaticus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEGMLKGEGPGPLPPLLQQYVELRDQYPDYLLLFQVGDFYECFGEDAERL
ARALGLVLTHKTSKDFTTPMAGIPLRAFEAYAERLLKMGFRLAVADQVEP
AEEAEGLVRREVTQLLTPGTLLQESLLPREANYLAAIATGDGWGLAFLDV
STGEFKGTVLKSKSALYDELFRHRPAEVLLAPELLENGAFLDEFRKRFPV
MLSEAPFEPEGEGPLALRRARGALLAYAQRTQGGALSLQPFRFYDPGAFM
RLPEATLRALEVFEPLRGQDTLFSVLDETRTAPGRRLLQSWLRHPLLDRG
PLEARLDRVEGFVREGALREGVRRLLYRLADLERLATRLELGRASPKDLG
ALRRSLQILPELRALLGEEVGLPDLSPLKEELEAALVEDPPLKVSEGGLI
REGYDPDLDALRAAHREGVAYFLELEERERERTGIPTLKVGYNAVFGYYL
EVTRPYYERVPKEYRPVQTLKDRQRYTLPEMKEKEREVYRLEALIRRREE
EVFLEVRERAKRQAEALREAARILAELDVYAALAEVAVRYGYVRPRFGDR
LQIRAGRHPVVERRTEFVPNDLEMAHELVLITGPNMAGKSTFLRQTALIA
LLAQVGSFVPAEEAHLPLFDGIYTRIGAGKSTFMVEMEEVALILKEATEN
SLVLLDEVGRGTSSLDGVAIATAVAEALHERRAYTLFATHYFELTALGLP
RLKNLHVAAREEAGGLVFYHQVLPGPASKSYGVEVAAMAGLPKEVVARAR
ALLQAMAAR
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 chain1fw6 Chain A Residue 999 [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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PDB1fw6 Composite active site of an ABC ATPase: MutS uses ATP to verify mismatch recognition and authorize DNA repair.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		F567 V568 N585 M586 A587 G588 K589 S590 T591 H726
Binding residue
(residue number reindexed from 1)		F567 V568 N585 M586 A587 G588 K589 S590 T591 H720
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003684 damaged DNA binding
GO:0003690 double-stranded DNA binding
GO:0005524 ATP binding
GO:0030983 mismatched DNA binding
GO:0140664 ATP-dependent DNA damage sensor activity
Biological Process
GO:0006281 DNA repair
GO:0006298 mismatch repair

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1fw6, PDBe:1fw6, PDBj:1fw6
PDBsum1fw6
PubMed11172706
UniProtQ56215|MUTS_THEAQ DNA mismatch repair protein MutS (Gene Name=mutS)

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