Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMEKYTKVKNIGKGNMGTCTLARNNEDGKYYVIKQVDLTRMSKKDRQQSLNEARVLSSLRHPNIINYVDSFLARKSDNLCIVMEYAESGDVCTRLKKNYGVNVPERQVLD------WLIQLVLSLDYVHQRKILHRDVKTQNIFLTHENLIKLGDFGIARTLANTYDQAQTFVGTPYYLSPELILEQPYDHRSDVWALGVVLYEMLTLKHPFNAKDMKGLLQRILAVHYDPLPTVYSAELRDIVARMLVRDPAGRIKLDDILQIPIVRERIRQWLKEPDVVPQHYVRSLCKHHLLPDFQDEATAVPSTRSAARAAAAMAHEEWRTTSEATPAQTDGDVFARNDTGTRPHATPGGPFSIPSTAARAAASACTSSADNGSSDGVRPSMPALKPYSNLPQLGVAPPQLYAPQLPQIYPRVQSNNRAPSPSRLFRSPFSTPSLARSAALPISRQQGDLVGQSSPAPLPFQRPSARAKAPSRPYARPYVAQPHLSPSPAYLVAANPRKNPSDMRRQQGSRPSGPYLNPLFSAPRQMAPGCRPLAPPLPPPPDIKAMLQRAAAERARR
2WQO Chain:A (6-273)-EDYEVLYTIGTG---RCQKIRRKSDGKILVWKELDYGSMTEAEKQMLVSEVNLLRELKHPNIVRYYDRIIDRTNTTLYIVMEYCEGGDLASVITKG----TKERQYLDEEFVLRVMTQLTLALKECHRR------LKPANVFLDGKQNVKLGD------------------GTPYYMSPEQMNR---NEKSDIWSLGCLLYELCALMPPFTAFSQKELAGKIREGKFRRIPYRYSDELNEIITRMLNLKDYHRPSVEEILENPLILE-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
Receptor file (based on 2WQO) :2WQO_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :2WQO
Information :PDB TRANSFERASE 24-AUG-09 XXXX

Ligand:

Ligand pdb file :2WQO_VGK_A_2.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :VGK_A_2
Ligand Type:non-polymer
Ligand Weight:380.399
Ligand Info:4-[2-AMINO-5-(3,4,5-TRIMETHOXYPHENYL)PYRIDIN-3-YL]BENZOIC ACID
Cofactor(s):
2WQO/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 2WQO_VGK_A_2_Into_2WQO_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):5.66 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):8.01 [pKd]
Docking affinity (XScore Software):8.67 [pKd]
Docking affinity (DSX-Score Software):6.92 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):7.3 [pKd]

Useful files:

Alignment file with ligand : complex.pir