Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMGGRRMPLWALLLLWTSCSFSLPTDTASFGRILLKKMPSVREILEERGVDMTRISAEWGEFIKKSSFTNVTSPVVLTNYLDTQYYGEIGIGTPSQTFKVIFDTGSANLWVPSTKCGPLYTACEIHNLYDSSESSSYMENGTEFTIHYGSGKVKGFLSQDVVTVGGIIVTQTFGEVTELPLIPFMLAKFDGVLGMGFPAQAVDGVIPVFDHILSQRVLKEEVFSVYYSRE---SHLLGGEVVLGGSDPQHYQGNFHYVSISKAGSWQITMKGVSVGPATLLCEEGCMAVVDTGTSYISGPTSSLQLIMQALGVKEKRANNYVVNCSQVPTLPDISFYLGGRTYTLSNMDYVQKNPFRNDDLCILALQGLDIPPPTGPVWVLGATFIRKFYTEFDRHNNRIGFALAR
2IKO Chain:A (5-340)--------------------------------------------------------------------NTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAK-KRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
Receptor file (based on 2IKO) :2IKO_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :2IKO
Information :PDB HYDROLASE 02-OCT-06 XXXX

Ligand:

Ligand pdb file :2IKO_7IG_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :7IG_A_3
Ligand Type:non-polymer
Ligand Weight:355.389
Ligand Info:5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE
Cofactor(s):
2IKO/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 2IKO_7IG_A_3_Into_2IKO_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-5.63 [pKd]
Docking affinity (Autodock Software):- [pKd]
Docking affinity (Plants Software):-6.09 [pKd]
Docking affinity (XScore Software):-9.72 [pKd]
Docking affinity (DSX-Score Software):-6.60 [pKd]
Docking affinity (RFScore Software):- [pKd]
Docking affinity (Atome):-7.0 [pKd]

Useful files:

Alignment file with ligand : complex.pir