Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMPQLYIYIRLLGAYLFIISRVQGQNLDSMLHGTGMKSDSDQKKSENGVTLAPEDTLPFLKCYCSGHCPDDAINNTCITNGHCFAIIEEDDQGETTLASGCMKYEGSDFQCKDSPKAQLRRTIECCRTNLCNQYLQPTLPPVVIGPFFDGSIRWLVLLISMAVCIIAMIIFSSCFCYKHYCKSISSRRRYNRDLEQDEAFIPVGESLKDLIDQSQSSGSGSGLPLLVQRTIAKQIQMVRQVGKGRYGEVWMGKWRGEKVAVKVFFTT----EEASWFRETEIYQTVLMRHENILGFIAADIKGTGSWTQLYLITDYHENGSLYDFLKC--ATLDTRALLKLAYSAACGLCHLHTEIYGTQGKPAIAHRDLKSKNILIKKNGSCCIADLGLA-VKFNSDTNEVDVPLNTRVGTKRYMAPEVLDESLNKNHFQPY-IMADIYSFGLIIWEMARRCITGGIVEEYQLPYYNMVPSDPSYEDMREVVCVKR--LRPIVSNRWNSDECLRAVLKLMSECWAHNPASRLTALRIKKTLAKMVESQDVKI
4E26 Chain:B (37-277)----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------QITVGQRIGSGSFGTVYKGKWHGD-VAVKMLNVTAPTPQQLQAFK-NEVGVLRKTRHVNILLFMGYSTK-----PQLAIVTQWCEGSSLYHHLHIIETKFEMIKLIDIARQTAQGMDYLHAK--------SIIHRDLKSNNIFLHEDLTVKIGDFGLATVKS-----------S---GSILWMAPEVI-RMQDKN---PYSFQSDVYAFGIVLYEL----MTG------QLPYSNINNRD------QIIFMVGRGYLSPDLSK--VRSNCPKAMKRLMAECLKKKRDERPLFPQILASIELLARSLP---
Receptor file (based on 4E26) :4E26_CHAIN_B.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4E26
Information :PDB TRANSFERASE/TRANSFERASE INHIBITOR 07-MAR-12 XXXX

Ligand:

Ligand pdb file :4E26_734_B_4.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :734_B_4
Ligand Type:non-polymer
Ligand Weight:351.792
Ligand Info:5-CHLORO-7-[(R)-FURAN-2-YL(PYRIDIN-2-YLAMINO)METHYL]QUINOLIN-8-OL
Cofactor(s):
4E26/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4E26_734_B_4_Into_4E26_CHAIN_B.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):3.43 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-3.36 [pKa]
Docking affinity (XScore Software):-4.77 [pKa]
Docking affinity (DSX-Score Software):-2.71 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-3.6 [pKa]

Useful files:

Alignment file with ligand : complex.pir