Structure of PDB 4p7a Chain A Binding Site BS01

Receptor Information
>4p7a Chain A (length=303) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FVAGVIRRLDETVVNRIAAGEVIQRPANAIKEMIENCLDAKSTSIQVIVK
EGGLKLIQIQDNGTGIRKEDLDIVCERFTTSKLGFRGEALASISHVAHVT
ITTKTADGKCAYRASYSDGKLKAPPKPCAGNQGTQITVEDLFYNIATRRK
ALKNPSEEYGKILEVVGRYSVHNAGISFSVKKQGETVADVRTLPNASTVD
NIRSIFGNAVSRELIEIGCEDKTLAFKMNGYISNANYSVKKCIFLLFINH
RLVESTSLRKAIETVYAAYLPKNTHPFLYLSLEISPESILERVQQHIESK
LLG
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 chain4p7a 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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PDB4p7a Structure of the human MLH1 N-terminus: implications for predisposition to Lynch syndrome.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		N38 A42 G67 I68 T82 S83 K84 R100 G101 A103 L104
Binding residue
(residue number reindexed from 1)		N36 A40 G65 I66 T80 S81 K82 R86 G87 A89 L90
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:4p7a, PDBe:4p7a, PDBj:4p7a
PDBsum4p7a
PubMed26249686
UniProtP40692|MLH1_HUMAN DNA mismatch repair protein Mlh1 (Gene Name=MLH1)

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