Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMLLEFTKMHGLGNDFMVVDLISQRAYLDTATIQRLADRHFGVGFDQLL-IVEPPDVPEADFKYRIF-----NADGSEVEQCGNGVRCFARFVHERHLTNKTNITVQTKAGIVKPELGQ----NGWVRVNMGYPKFLPNEIPFVADEPEALYTLELANDQNISIDVVNMGNPHAVTIVPDVLTADVAGIGPQVESHKR--FPERINAGFMQVIDDKHVRLRVFERCVGETLACGTGAC-AAAVSGMRRGLLANSVEVELAGGKLQIEWQEGDVVWMTGPTTHVYDGRLDLRYFQG
5M47 Chain:A (3-277)LTIPFAKGHATENDFIIIPDEDARLDLTPEMVVTLCDRRAGIGADGILRVVKAADVEGSTVDPSLWFMDYRNADGSLAEMCGNGVRLFAHWLYSRGLVDNTSFDIGTRAGVRHVDILQADQHSAQVRVDMGIPDV------------TGLSTCDI-NGQVFAGLGVDMGNPHLACVVPGLSASALADMELRAPTFDQEFFPHGVNVEIVTELEDDAVSMRVWERGVGETRSCGTGTVAAACAALADAGLGEGTVKVCVPGGEVEVQIFD-DGSTLTGPSAIIALGEVQI-----
Receptor file (based on 5M47) :5M47_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :5M47
Information :PDB ISOMERASE 18-OCT-16 XXXX

Ligand:

Ligand pdb file :5M47_API_A_2.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :API_A_2
Ligand Type:non-polymer
Ligand Weight:190.197
Ligand Info:2,6-DIAMINOPIMELIC ACID
Cofactor(s):
5M47/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 5M47_API_A_2_Into_5M47_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):2.14 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):6.03 [pKd]
Docking affinity (XScore Software):5.27 [pKd]
Docking affinity (DSX-Score Software):6.10 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):4.9 [pKd]

Useful files:

Alignment file with ligand : complex.pir