Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMREIVHIQAGQCGNQIGAKFWEVISDEHGIDPSGNYVGDSDLQLERISVYYNEASSHKYVPRAILVDLEPGTMDSVRSGAFGHLFRPDNFIFG--QSGAGNNWAKGHYTEGAELVDSVLDVVRKECENCDCLQGFQLTHSLGGGTGSGMGTLLISKVREEYPDRIMNTFSVVPSPK-VSDTVVEPYNATLSIHQLVENTDETYCIDNEALYDICFRTLKLATPTYGDLNHLVSATMSGVTTSLRFPGQLNADLRKLAVNMVPFPRLHFFMPGFAPLTARGSQQYRALTVPELTQQMFDAKNMMAACDP-RHGRYLTVATVFRGRMSMKEVDEQMLAIQSKNSSYFVEWIPNNVKVAVCDIPP-RGLKMSSTFIGNSTAIQELFKRISEQFTAMFRRKAFLHWYTGEGMDEMEFTEA---ESNMNDLVSEYQQYQDATAEEEGEMYEDDEEESEAQGPKENTREESDIFFERENTES
3CB2 Chain:A (2-446)PREIITLQLGQCGNQIGFEFWKQLCAEHGISPEAIVEEFATEGTDRKDVFFYQADDEHYIPRAVLLDLEPRVIHSILNSPYAKLYNPENIYLSEHGGGAGNNWASGFS-QGEKIHEDIFDIIDREADGSDSLEGFVLCHSIAGGTGSGLGSYLLERLNDRYPKKLVQTYSVFPNQDEMSDVVVQPYNSLLTLKRLTQNADCLVVLDNTALNRIATDRLHIQNPSFSQINQLVSTIMSASTTTLRYPGYMNNDLIGLIASLIPTPRLHFLMTGYTPLT-----SVRKTTVLDVMRRLLQPKNVMVSTGRDTNHCYIAILNIIQGEVDPTQVHKSLQRIRERKLANFIPWGPASIQVALSRKSPY---RVSGLMMANHTSISSLFERTCRQYDKLRKREAFLEQFRKEDMFKDNFDEMDTSREIVQQLIDEYHAATRPDYISW-----------------------------------
Receptor file (based on 3CB2) :3CB2_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3CB2
Information :PDB STRUCTURAL PROTEIN, HYDROLASE 21-FEB-08 XXXX

Ligand:

Ligand pdb file :3CB2_GDP_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :GDP_A_3
Ligand Type:non-polymer
Ligand Weight:443.203
Ligand Info:GUANOSINE-5'-DIPHOSPHATE
Cofactor(s):
3CB2/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3CB2_GDP_A_3_Into_3CB2_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):7.77 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):9.49 [pKd]
Docking affinity (XScore Software):11.2 [pKd]
Docking affinity (DSX-Score Software):7.44 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):9.0 [pKd]

Useful files:

Alignment file with ligand : complex.pir