Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMGRSMGLTAEAIAPSEGHFRHHYSLGDEIGKGAYAVVFRCNHRETKAVYAVKIVDKRKAGPKDIDDITHEIDVMGRIGYHPNVVQMIEYFSTERRFYIILDLLSGGMLFDRIIELKHYSESNASVLVRNVLSGLAHIHSRGVIHRDLKPENLLLRYAASPSTSPNSNLTDVCLADFGLAGYVPSTT-----CCGSPSYIAPEVISVGYYRTRKEPYDAKCDIWSIGVITYILLSGKMPFHGNSFKETFELIVSNRWSFNSDTWASVTPTAKDFIQACLTYDPVERPTALELLQHPWLANEQPHVHLGRSLESLRDLTKKKVKAAVQVFCWTQSLLGPLDWTPPFMRFLRHTDKFSTVLTHQSQTDPKQVHTVDFSKALDHKKPGWRIQDCCTCPSEQVCRHIQNVHEYLFVGKRSMEVYPFIDELRMMHEEAEDSLTADPRDAEARKRLDQVNYLIEAACVFSDELAKVPAGELKPNLMLDGSRNTLFRALGGSRSVTKTWHGSDKEDVAHRVVEKMRAQKLASPATGKTTKAAAMPPSSTPTPKPSSKPSSSKRITTTPNAGTPSRRS
5VLO Chain:A (11-275)------------------FTDEYQLFEELG---FSVVRRCMKIPTGQEYAAKIINTKKLSARDHQKLEREARIC-RLLKHPNIVRLHDSISEEGFHYLVFDLVTGGELFEDIVAREYYSEADASHCIQQILESVNHCHLNGIVHRDLKPENLLL--------ASKSKGAAVKLADFGLAIEVQGDQQAWFGFAGTPGYLSPEVL-------RKDPYGKPVDMWACGVILYILLVGYPPFWDEDQHRLYQQIKAGAYDFPSPEWDTVTPEAKDLINKMLTINPAKRITASEALKHPWICQ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
Receptor file (based on 5VLO) :5VLO_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :5VLO
Information :PDB TRANSFERASE XXXX

Ligand:

Ligand pdb file :5VLO_9EJ_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :9EJ_A_3
Ligand Type:non-polymer
Ligand Weight:546.687
Ligand Info:N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-[5-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-4-carboxamide
Cofactor(s):
5VLO/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 5VLO_9EJ_A_3_Into_5VLO_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):2.85 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):6.82 [pKd]
Docking affinity (XScore Software):7.89 [pKd]
Docking affinity (DSX-Score Software):6.41 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):6.0 [pKd]

Useful files:

Alignment file with ligand : complex.pir