Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMTQQAQTIQGSIVAIVTPMLKDGGVDWKSLEKLVEWHIEQGTNSIVAVGTTGEASTLSMEEHTQVIKEIIRVANKRIPIIAGTGANSTREAIELTKAAKDLGADAALLVTPYYNKPTQEGLYQHYKAIAEAVELPLILYNVPGRTGVDLSNDTAVRLAEIPNIVGIKDATGDVPRGKALIDALNGKMAVYSGDDETAWELMLLGADGNISVTANIAPKAMSEVCAVAIAKDEQQAKTLNNKIANLHNILFCESNPIPVKWALHEMGLIDTGIRLPLTPLAEQYREPLRNALKDAGII
3S8H Chain:B (2-290)-------IAGSMVALVTPFDAQGRLDWDSLAKLVDFHLQDGTNAIVAVGTTGESATLDVEEHIQVVRRVVDQVKGRIPVIAGTGANSTREAVALTEAAKSGGADACLLVTPYYNKPTQEGMYQHFRHIAEAVAIPQILYNVPGRTSCDMLPETVERLSKVPNIIGIKEATGDLQRAKEVIERVGKDFLVYSGDDATAVELMLLGGKGNISVTANVAPRAMSDLCAAAMRGDAAAARAINDRLMPLHKALFIESNPIPVKWALHEMGLIPEGIRLPLTWLSPHCHDPLRQAMRQTGV-
Receptor file (based on 3S8H) :3S8H_CHAIN_B.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3S8H
Information :PDB LYASE 28-MAY-11 XXXX

Ligand:

Ligand pdb file :3S8H_3OH_B_4.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :3OH_B_4
Ligand Type:non-polymer
Ligand Weight:90.079
Ligand Info:3-HYDROXY-PROPANOIC ACID
Cofactor(s):
3S8H/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3S8H_3OH_B_4_Into_3S8H_CHAIN_B.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):0 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):0 [pKd]
Docking affinity (XScore Software):3.31 [pKd]
Docking affinity (DSX-Score Software):3.89 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):3.6 [pKd]

Useful files:

Alignment file with ligand : complex.pir