Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMRASTVTIKTEQDLEKLRVSGRLAAQVLEMIGEYVKPGVTTEYLDNICNDYIVNTLKVIPANVGYHGFTKTICISVNEVVCHGIPSQNKILKDGDIINIDVAIIKDGYFGDTSRMYYVGNVNPHAKKLVETTYEAMVAGIHAVKPGATLGDIGYAIQSVAHREGYSIVREYCGHGIGKVYHEQPNILHYGQRGQGLVLKKGMVFTIEPMVNAGKPQVKELNDGWTVITQDHSLSAQWEHMVAVTDTGFELLTPWPEGVGNYPEI
4Z7M Chain:B (2-248)-----ISIKTPEDIEKMRVAGRLAAEVLEMIEPYVKPGVSTGELDRICNDYIVNEQHAVSACLGYHGYPKSVCISINEVVCHGIPDDAKLLKDGDIVNIDVTVIKDGFHGDTSKMFIVGKPTIMGERLCRITQESLYLALRMVKPGINLREIGAAIQKFVEAEGFSVVREYCGHGIGRGFHEEPQVLHYDSRETNVVLKPGMTFTIEPMVNAGKKEIRTMKDGWTVKTKDRSLSAQYEHTIVVTDNGCEILT------------
Receptor file (based on 4Z7M) :4Z7M_CHAIN_B.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4Z7M
Information :PDB HYDROLASE/HYDROLASE INHIBITOR 07-APR-15 XXXX

Ligand:

Ligand pdb file :4Z7M_4L9_B_6.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :4L9_B_6
Ligand Type:non-polymer
Ligand Weight:441.470
Ligand Info:N~2~-[(3,5-difluorophenyl)acetyl]-N-[(3S,7R)-1-methyl-2-oxo-7-phenyl-2,3,4,7-tetrahydro-1H-azepin-3-yl]-L-alaninamide
Cofactor(s):
4Z7M/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4Z7M_4L9_B_6_Into_4Z7M_CHAIN_B.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):4.98 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):6.71 [pKd]
Docking affinity (XScore Software):8.09 [pKd]
Docking affinity (DSX-Score Software):7.15 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):6.7 [pKd]

Useful files:

Alignment file with ligand : complex.pir