Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMEKYTKVKNIGKGNMGTCTLARNNEDGKYYVIKQVDLTRMSKKDRQQSLNEARVLSSLRHPNIINYVDSFLARKSDNLCIVMEYAESGDVCTRLKKNYGVNVPERQVLD------WLIQLVLSLDYVHQRKILHRDVKTQNIFLTHENLIKLGDFGIARTLANTYDQAQTFVGTPYYLSPELILEQPYDHRSDVWALGVVLYEMLTLKHPFNAKDMKGLLQRILAVHYDPLPTVYSAELRDIVARMLVRDPAGRIKLDDILQIPIVRERIRQWLKEPDVVPQHYVRSLCKHHLLPDFQDEATAVPSTRSAARAAAAMAHEEWRTTSEATPAQTDGDVFARNDTGTRPHATPGGPFSIPSTAARAAASACTSSADNGSSDGVRPSMPALKPYSNLPQLGVAPPQLYAPQLPQIYPRVQSNNRAPSPSRLFRSPFSTPSLARSAALPISRQQGDLVGQSSPAPLPFQRPSARAKAPSRPYARPYVAQPHLSPSPAYLVAANPRKNPSDMRRQQGSRPSGPYLNPLFSAPRQMAPGCRPLAPPLPPPPDIKAMLQRAAAERARR
2XK4 Chain:A (6-273)-EDYEVLYTIGT--YGRCQKIRRKSDGKILVWKELDYGSMTEAEKQMLVSEVNLLRELKHPNIVRYYDRIIDRTNTTLYIVMEYCEGGDLASVITKG----TKERQYLDEEFVLRVMTQLTLALKECHRRS---RDLKPANVFLDGKQNVKLGDFGL-------------FVGTPYYMSPEQMNRM--NEKSDIWSLGCLLYELCALMPPFTAFSQKELAGKIREGKFRRIPYRYSDELNEIITRMLNLKDYHRPSVEEILENPLILE-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
Receptor file (based on 2XK4) :2XK4_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :2XK4
Information :PDB TRANSFERASE 07-JUL-10 XXXX

Ligand:

Ligand pdb file :2XK4_OL2_A_2.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :OL2_A_2
Ligand Type:non-polymer
Ligand Weight:425.440
Ligand Info:4-[3-AMINO-6-(3,4,5-TRIMETHOXYPHENYL)PYRAZIN-2-YL]-2-ETHOXYBENZOIC ACID
Cofactor(s):
2XK4/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 2XK4_OL2_A_2_Into_2XK4_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):5.88 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):7.84 [pKd]
Docking affinity (XScore Software):8.54 [pKd]
Docking affinity (DSX-Score Software):7.13 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):7.3 [pKd]

Useful files:

Alignment file with ligand : complex.pir