Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMRHSKRTHCPDWDSRESWGHESYRGSHKRKRRSHSSTQENRHCKPHHQFKESDCHYLEARSLNERDYRDRRYVDEYRNDYCEGYVPRHYHRDIESGYRIHCSKSSVRSRRSSPKRKRNRHCSSHQSRSKSHRRKRSRSIEDDEEGHLICQSGDVLRARYEIVDTLGEGAFGKVVECIDHGMDGMHVAVKIVKNVGRYREAARS--EIQVLEHLNSTDPNSVFRCVQMLEWFDHHGHVCIVFELLGLSTYDFIKENSFLPFQIDHIRQMAYQICQSINFLHHNKLTHTDLKPENILFVKSDYVVKYNSKMKRDERTLKNTDIKVVDFGSATYDDEHHS-TLVSTRHYRAPEVILALG-WSQPCDVWSIGCILIEYYLGFTVFQTHDSKEHLAMMERILGPIPQHMIQKTRKRKYFHHNQLDWDEHSSAGRYVRR----RCKPLKEFMLCHDEEHEKLFDLVRRMLEYDPTQRITLDEALQHPFFDLLKKK
2B9H Chain:A (9-309)----------------------------------------------------------------------------------------------------------------------------------------------------------ISSDFQLKSLLGEGAYG-VVCSATHKPTGEIVAIKKIEPFDKPLFALRTLREIKILKHFKHENIITIFN-IQRPDSFENFNEVYIIQELMQTDLHRVISTQML---SDDHIQYFIYQTLRAVKVLHGSNVIHRDLKPSNLLI---------NS----------NCDLKVCDFGLARIID----VEFVATRWYRAPEVMLTSAKYSRAMDVWSCGCILAELFLRRPIFPGRDYRHQLLLIFGIIG-TPHS------------DNDLRCIESPRAREYIKSLPMYPAAPLEKMF---PRVNPKGIDLLQRMLVFDPAKRITAKEALEHPYL------
Receptor file (based on 2B9H) :2B9H_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :2B9H
Information :PDB TRANSFERASE 11-OCT-05 XXXX

Ligand:

Ligand pdb file :2B9H_ADP_A_4.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :ADP_A_4
Ligand Type:non-polymer
Ligand Weight:427.203
Ligand Info:ADENOSINE-5'-DIPHOSPHATE
Cofactor(s):
2B9H/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 2B9H_ADP_A_4_Into_2B9H_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-3.16 [pKd]
Docking affinity (Autodock Software):- [pKd]
Docking affinity (Plants Software):-4.24 [pKd]
Docking affinity (XScore Software):-8.6 [pKd]
Docking affinity (DSX-Score Software):-6.37 [pKd]
Docking affinity (RFScore Software):- [pKd]
Docking affinity (Atome):-5.6 [pKd]

Useful files:

Alignment file with ligand : complex.pir