Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMEKYTKVKNIGKGNMGTCTLARNNEDGKYYVIKQVDLTRMSKKDRQQSLNEARVLSSLRHPNIINYVDSFLARKSDNLCIVMEYAESGDVCTRLKKNYGVNVPERQVLD------WLIQLVLSLDYVHQRK-----ILHRDVKTQNIFLTHENLIKLGDFGIARTLANTYDQAQTFVGTPYYLSPELILEQPYDHRSDVWALGVVLYEMLTLKHPFNAKDMKGLLQRILAVHYDPLPTVYSAELRDIVARMLVRDPAGRIKLDDILQIPIVRERIRQWLKEPDVVPQHYVRSLCKHHLLPDFQDEATAVPSTRSAARAAAAMAHEEWRTTSEATPAQTDGDVFARNDTGTRPHATPGGPFSIPSTAARAAASACTSSADNGSSDGVRPSMPALKPYSNLPQLGVAPPQLYAPQLPQIYPRVQSNNRAPSPSRLFRSPFSTPSLARSAALPISRQQGDLVGQSSPAPLPFQRPSARAKAPSRPYARPYVAQPHLSPSPAYLVAANPRKNPSDMRRQQGSRPSGPYLNPLFSAPRQMAPGCRPLAPPLPPPPDIKAMLQRAAAERARR
5M51 Chain:A (6-273)-EDYEVLYTIGTGSYGRCQKIRRKSDGKILVWKELDYGSMTEAEKQMLVSEVNLLRELKHPNIVRYYDRIIDRTNTTLYIVMEYCEGGDLASVITKG----TKERQYLDEEFVLRVMTQLTLALKECHRRSDGGHTVLHRDLKPANVFLDGKQNVKLGDF----------------VGTPYYMSPEQMNRMSYNEKSDIWSLGCLLYELCALMPPFTAFSQKELAGKIREGKFRRIPYRYSDELNEIITRMLNLKDYHRPSVEEILENPLILE-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
Receptor file (based on 5M51) :5M51_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :5M51
Information :PDB TRANSFERASE/INHIBITOR 20-OCT-16 XXXX

Ligand:

Ligand pdb file :5M51_NU6_A_2.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :NU6_A_2
Ligand Type:non-polymer
Ligand Weight:366.417
Ligand Info:3-[[6-(cyclohexylmethoxy)-9~{H}-purin-2-yl]amino]benzamide
Cofactor(s):
5M51/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 5M51_NU6_A_2_Into_5M51_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):5.40 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):6.20 [pKd]
Docking affinity (XScore Software):9.6 [pKd]
Docking affinity (DSX-Score Software):6.38 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):6.9 [pKd]

Useful files:

Alignment file with ligand : complex.pir