Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMGKNEARRSALAPDHGTVVCDPLRRLNRMHATPEESIRIVAAQKKKAQDEYGAASITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGYATTVNVVLLEDGGVEVADDGRGIPVATHAS-GIPTVDVVMTQLHAGGKFDSDAYAISGGLHGVGVSVVNALSTRLEVEIKRDGYEWSQVYEKSEPLG-LKQGAP--TKKTGSTVRFWADPAVFETTEYDFETVARRLQEMAFLNKGLTINLTDERVTQDEVVDEVVSDVAEAPKSASERAAESTAPHKVKSRTFHYPGGLVDFVKHINRTKNAIHSSIVDFSGKGTGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGFRSALTSVVNKYAKDRKLLKDKDPNLTGDDIREGLAAVISVKVSEPQFEGQTKTKLGNTEVKSFVQKVCNEQLTHWFEANPTDAKVVVNKAVSSAQARIAARKARELVRRKSATDIGGLPGKLADCRSTDPRKSELYVVEGDSAGGSAKSGRDSMFQAILPLRGKIINVEKARIDRVLKNTEVQAIITALGTGIHDEFDIGKLRYHKIVLMADADVDGQHISTLLLTLLFRFMRPLIENGHVFLAQPPLYKLKWQRSDPEFAYSDRERDGLLEAGLKAGKKINKEDGIQRYKGLGEMDAKELWETTMDPSVRVLRQVTLDDAAAADELFSILMGEDVDARRSFITRNAKDVRFLDV
3FV5 Chain:A (1-194)------------------------------------------------------------GLEPVRRRPGMYTDT---TRPNHLGQEVIDNSVDEALAGHAKRVDVILHADQSLEVIDDGRGMPVDIHPEEGVPAVELILCRL---------------------ISVVNALSKRVEVNVRRDGQVYNIAFENGEKVQDLQVVGTCGKRNTGTSVHFWPDETFFDSPRFSVSRLTHVLKAKAVLCPGVEITFKDEINN-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
Receptor file (based on 3FV5) :3FV5_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3FV5
Information :PDB ISOMERASE 15-JAN-09 XXXX

Ligand:

Ligand pdb file :3FV5_1EU_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :1EU_A_3
Ligand Type:non-polymer
Ligand Weight:323.354
Ligand Info:1-(4-ACETYL-6-PYRIDIN-3-YL-1H-BENZIMIDAZOL-2-YL)-3-ETHYLUREA
Cofactor(s):
3FV5/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3FV5_1EU_A_3_Into_3FV5_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-3.77 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-6.28 [pKa]
Docking affinity (XScore Software):-6.01 [pKa]
Docking affinity (DSX-Score Software):-6.63 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-5.7 [pKa]

Useful files:

Alignment file with ligand : complex.pir