Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMGRSMGLTAEAIAPSEGHFRHHYSLGDEIGKGAYAVVFRCNHRETKAVYAVKIVDKRKAG------PKDIDDITHEIDVMGRIGYHPNVVQMIEYFSTERRFYIILDLLSGGMLFDRIIELKHYSESNASVLVRNVLSGLAHIHSRGVIHRDLKPENLLLRYAASPSTSPNSNLTDVCLADFGLAGYVPS----TTCCGSPSYIAPEVISVGYYRTRKEPYDAKCDIWSIGVITYILLSGKMPFHGNSFKETFELIVSNRWSFNSDTWASVTPTAKDFIQACLTYDPVERPTALELLQHPWLANEQPHVHLGRSLESLRDLTKKKVKAAVQVFCWTQSLLGPLDWTPPFMRFLRHTDKFSTVLTHQSQTDPKQVHTVDFSKALDHKKPGWRIQDCCTCPSEQVCRHIQNVHEYLFVGKRSMEVYPFIDELRMMHEEAEDSLTADPRDAEARKRLDQVNYLIEAACVFSDELAKVPAGELKPNLMLDGSRNTLFRALGGSRSVTKTWHGSDKEDVAHRVVEKMRAQKLASPATGKTTKAAAMPPSSTPTPKPSSKPSSSKRITTTPNAGTPSRRS
2Y7J Chain:C (91-364)-----------------EFYQKYDPKDVIGRGVSSVVRRCVHRATGHEFAVKIMEVTAERLSPEQLEEVREATRRETHILRQVAGHPHIITLIDSYESSSFMFLVFDLMRKGELFDYLTEKVALSEKETRSIMRSLLEAVSFLHANNIVHRDLKPENILLDDN-----------MQIRLSDFGFSCHLEPGEKLRELCGTPGYLAPEILKCSMDE-THPGYGKEVDLWACGVILFTLLAGSPPFWHRRQILMLRMIMEGQYQFSSPEWDDRSSTVKDLISRLLQVDPEARLTAEQALQHPFFE-------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
Receptor file (based on 2Y7J) :2Y7J_CHAIN_C.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :2Y7J
Information :PDB TRANSFERASE 31-JAN-11 XXXX

Ligand:

Ligand pdb file :2Y7J_B49_C_7.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :B49_C_7
Ligand Type:non-polymer
Ligand Weight:398.479
Ligand Info:N-[2-(DIETHYLAMINO)ETHYL]-5-[(Z)-(5-FLUORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]-2,4-DIMETHYL-1H-PYRROLE-3-CARBOXAMIDE
Cofactor(s):
2Y7J/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 2Y7J_B49_C_7_Into_2Y7J_CHAIN_C.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):3.33 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):5.18 [pKd]
Docking affinity (XScore Software):7.43 [pKd]
Docking affinity (DSX-Score Software):6.08 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):5.5 [pKd]

Useful files:

Alignment file with ligand : complex.pir