Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMGKNEARRSALAPDHGTVVCDPLRRLNRMHATPEESIRIVAAQKKKAQDEYGAASITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGYATTVNVVLLEDGGVEVADDGRGIPVATHASGIPTVDVVMTQLHAGGKFDSDAYAISGGLHGVGVSVVNALSTRLEVEIKRDGYEWSQVYEKSEPLG-LKQGAPTKKTGSTVRFWADPAVFET-TEYDFETVARRLQEMAFLNKGLTINLTDERVTQDEVVDEVVSDVAEAPKSASERAAESTAPHKVKSRTFHYPGGLVDFVKHINRTKNAIHSSIVDFSGKGTGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGFRSALTSVVNKYAKDRKLLKDKDPNLTGDDIREGLAAVISVKVSEPQFEGQTKTKLGNTEVKSFVQKVCNEQLTHWFEANPTDAKVVVNKAVSSAQARIAARKARELVRRKSATDIGGLPGKLADCRSTDPRKSELYVVEGDSAGGSAKSGRDSMFQAILPLRGKIINVEKARIDRVLKNTEVQAIITALGTGIHDEFDIGKLRYHKIVLMADADVDGQHISTLLLTLLFRFMRPLIENGHVFLAQPPLYKLKWQRSDPEFAYSDRERDGLLEAGLKAGKKINKEDGIQRYKGLGEMDAKELWETTMDPSVRVLRQVTLDDAAAADELFSILMGEDVDARRSFITRNAKDVRFLDV
5CPH Chain:A (17-196)----------------------------------------------------AGQIQVLEGLEAVRKRPGMYIGSTSERGLHHLVWEIVDNSIDEALAGYANQIEVVIEKDNWIKVTDNGRGIPVDIQEK-------MGR-PAVEVIL--------------TSSVVNALSQDLEVYVHRNETIYHQAYKKGVPQFDLKEVGTTDKTGTVIRFKADGEIFTETTVYNYETLQQRIRELAFLNKGIQITLRDERD------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
Receptor file (based on 5CPH) :5CPH_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :5CPH
Information :PDB ISOMERASE/ISOMERASE INHIBITOR 21-JUL-15 XXXX

Ligand:

Ligand pdb file :5CPH_EVO_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :EVO_A_3
Ligand Type:non-polymer
Ligand Weight:222.242
Ligand Info:(3E)-3-(pyridin-3-ylmethylidene)-1,3-dihydro-2H-indol-2-one
Cofactor(s):
5CPH/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 5CPH_EVO_A_3_Into_5CPH_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-0.88 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-3.74 [pKa]
Docking affinity (XScore Software):-4.66 [pKa]
Docking affinity (DSX-Score Software):-4.91 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-3.5 [pKa]

Useful files:

Alignment file with ligand : complex.pir