Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMEKYTKVKNIGKGNMGTCTLARNNEDGKYYVIKQVDLTRMSKKDRQQSLNEARVLSSLRHPNIINYVDSFLARKSDNLCIVMEYAESGDVCTRLKKNYGVNVPERQVLD------WLIQLVLSLDYVHQRKILHRDVKTQNIFLTHENLIKLGDFGIARTLANTYDQAQTFVGTPYYLSPELILEQPYDHRSDVWALGVVLYEMLTLKHPFNAKDMKGLLQRILAVHYDPLPTVYSAELRDIVARMLVRDPAGRIKLDDILQIPIVRERIRQWLKEPDVVPQHYVRSLCKHHLLPDFQDEATAVPSTRSAARAAAAMAHEEWRTTSEATPAQTDGDVFARNDTGTRPHATPGGPFSIPSTAARAAASACTSSADNGSSDGVRPSMPALKPYSNLPQLGVAPPQLYAPQLPQIYPRVQSNNRAPSPSRLFRSPFSTPSLARSAALPISRQQGDLVGQSSPAPLPFQRPSARAKAPSRPYARPYVAQPHLSPSPAYLVAANPRKNPSDMRRQQGSRPSGPYLNPLFSAPRQMAPGCRPLAPPLPPPPDIKAMLQRAAAERARR
2XNP Chain:A (6-273)-EDYEVLYTIGTG-YGRCQKIRRKSDGKILVWKELDYGSMTEAEKQMLVSEVNLLRELKHPNIVRYYDRIIDRTNTTLYIVMEYCEGGDLASVITKG----TKERQYLDEEFVLRVMTQLTLALKECHRRS--HRDLKPANVFLDGKQNVKLGDFGL-------------FVGTPYYMSPEQMNR---NEKSDIWSLGCLLYELCALMPPFTAFSQKELAGKIREGKFRRIPYRYSDELNEIITRMLNLKDYHRPSVEEILENPLILE-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
Receptor file (based on 2XNP) :2XNP_CHAIN_A.gz

Template (Experimental Origine of Ligand):

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

Ligand:

Ligand pdb file :2XNP_WCX_A_2.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :WCX_A_2
Ligand Type:non-polymer
Ligand Weight:538.568
Ligand Info:4-{5-[(1-METHYLPIPERIDIN-4-YL)OXY]-1H-BENZIMIDAZOL-1-YL}-2-{(1R)-1-[2-(TRIFLUOROMETHYL)PHENYL]ETHOXY}BENZAMIDE
Cofactor(s):
2XNP/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 2XNP_WCX_A_2_Into_2XNP_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):9.79 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):9.44 [pKd]
Docking affinity (XScore Software):10.48 [pKd]
Docking affinity (DSX-Score Software):7.49 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):9.3 [pKd]

Useful files:

Alignment file with ligand : complex.pir