Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMGRSMGLTAEAIAPSEGHFRHHYSLGDEIGKGAYAVVFRCNHRETKAVYAVKIVDKRKAGPKDIDDITHEIDVMGRIGYHPNVVQMIEYFSTERRFYIILDLLSGGMLFDRIIELKHYSESNASVLVRNVLSGLAHIHSRGVIHRDLKPENLLLRYAASPSTSPNSNLTDVCLADFGLAGYVPSTT-----CCGSPSYIAPEVISVGYYRTRKEPYDAKCDIWSIGVITYILLSGKMPFHGNSFKETFELIVSNRWSFNSDTWASVTPTAKDFIQACLTYDPVERPTALELLQHPWLANEQPHVHLGRSLESLRDLTKKKVKAAVQVFCWTQSLLGPLDWTPPFMRFLRHTDKFSTVLTHQSQTDPKQVHTVDFSKALDHKKPGWRIQDCCTCPSEQVCRHIQNVHEYLFVGKRSMEVYPFIDELRMMHEEAEDSLTADPRDAEARKRLDQVNYLIEAACVFSDELAKVPAGELKPNLMLDGSRNTLFRALGGSRSVTKTWHGSDKEDVAHRVVEKMRAQKLASPATGKTTKAAAMPPSSTPTPKPSSKPSSSKRITTTPNAGTPSRRS
6AYW Chain:A (11-275)------------------FTDEYQLFEELGKGAFSVVRRCMKIPTGQEYAAKIINTKKLSARDHQKLEREARIC-RLLKHPNIVRLHDSISEEGFHYLVFDLVTGGELFEDIVAREYYSEADASHCIQQILESVNHCHLNGIVHRDLKPENLLL--------ASKSKGAAVKLADFGLAIEVQGDQQAWFGFAGTPGYLSPEVL-------RKDPYGKPVDMWACGVILYILLVGYPPFWDEDQHRLYQQIKAGAYDFPSPEWDTVTPEAKDLINKMLTINPAKRITASEALKHPWICQ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
Receptor file (based on 6AYW) :6AYW_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :6AYW
Information :PDB TRANSFERASE/TRANSFERASE INHIBITOR XXXX

Ligand:

Ligand pdb file :6AYW_C2V_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :C2V_A_3
Ligand Type:non-polymer
Ligand Weight:391.489
Ligand Info:N-[2-(dimethylamino)ethyl]-3-[6-(thiophen-2-yl)imidazo[1,2-b]pyridazin-3-yl]benzamide
Cofactor(s):
6AYW/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 6AYW_C2V_A_3_Into_6AYW_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):1.77 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):7.23 [pKd]
Docking affinity (XScore Software):6.85 [pKd]
Docking affinity (DSX-Score Software):5.59 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):5.4 [pKd]

Useful files:

Alignment file with ligand : complex.pir