Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMEKYTKVKNIGKGNMGTCTLARNNEDGKYYVIKQVDLTRMSKKDRQQSLNEARVLSSLRHPNIINYVDSFLARKSDNLCIVMEYAESGDVCTRLKKNYGVNVPERQVLD------WLIQLVLSLDYVHQRKILHRDVKTQNIFLTHENLIKLGDFGIARTLANTYDQAQTFVGTPYYLSPELILEQPYDHRSDVWALGVVLYEMLTLKHPFNAKDMKGLLQRILAVHYDPLPTVYSAELRDIVARMLVRDPAGRIKLDDILQIPIVRERIRQWLKEPDVVPQHYVRSLCKHHLLPDFQDEATAVPSTRSAARAAAAMAHEEWRTTSEATPAQTDGDVFARNDTGTRPHATPGGPFSIPSTAARAAASACTSSADNGSSDGVRPSMPALKPYSNLPQLGVAPPQLYAPQLPQIYPRVQSNNRAPSPSRLFRSPFSTPSLARSAALPISRQQGDLVGQSSPAPLPFQRPSARAKAPSRPYARPYVAQPHLSPSPAYLVAANPRKNPSDMRRQQGSRPSGPYLNPLFSAPRQMAPGCRPLAPPLPPPPDIKAMLQRAAAERARR
2XNM Chain:A (6-273)-EDYEVLYTIGTGSYGRCQKIRRKSDGKILVWKELDYGSMTEAEKQMLVSEVNLLRELKHPNIVRYYDRIIDRTNTTLYIVMEYCEGGDLASVITKG----TKERQYLDEEFVLRVMTQLTLALKECHRR----RDLKPANVFLDGKQNVKLGDFGLARIL---------FVGTPYYMSPEQMNR-SYNEKSDIWSLGCLLYELCALMPPFTAFSQKELAGKIREGKFRRIPYRYSDELNEIITRMLNLKDYHRPSVEEILENPLILE-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
Receptor file (based on 2XNM) :2XNM_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :2XNM
Information :PDB TRANSFERASE 05-AUG-10 XXXX

Ligand:

Ligand pdb file :2XNM_WGZ_A_2.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :WGZ_A_2
Ligand Type:non-polymer
Ligand Weight:544.591
Ligand Info:5-{6-[(1-METHYLPIPERIDIN-4-YL)OXY]-1H-BENZIMIDAZOL-1-YL}-3-{(1R)-1-[2-(TRIFLUOROMETHYL)PHENYL]ETHOXY}THIOPHENE-2-CARBOXAMIDE
Cofactor(s):
2XNM/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 2XNM_WGZ_A_2_Into_2XNM_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):7.61 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):8.15 [pKd]
Docking affinity (XScore Software):8.88 [pKd]
Docking affinity (DSX-Score Software):7.19 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):8.0 [pKd]

Useful files:

Alignment file with ligand : complex.pir