Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMPHPRRYHSSERGSRGSYREHYRSRKHKRRRSRSWSSSSDRTRRRRREDSYHVRSRSSYDDRSSDRRVYDRRYCGSYRRNDYSRDRGDAYYDTDYRHSYEYQRENSSYRSQRSSRRKHRRRRRRSRTFSRSSSQHSSRRAKSVEDDAEGHLIYHVGDWLQERYEIVSTLGEGTFGRVVQCVDHRRGGARVALKIIKNVEKYKEAARLEINVLEKINEKDPDNKNLCVQMFDWFDYHGHMCISFELLGLSTFDFLKDNNYLPYPIHQVRHMAFQLCQAVKFLHDNKLTHTDLKPENILFVNSDYELTYNLEKKRDERSVKSTAVRVVDFGSATFDHEHHSTIVSTRHYRAPEVILELGWSQPCDVWSIGCIIFEYYVGFTLFQTHDNREHLAMMERILGPIPSRMIRKTRKQKYFYRGRLDWDENTSAGRYVRENCKPLRRYLTSEAEEHHQLFDLIESMLEYEPAKRLTLGEALQHPFFARLRAEPPNKLWDSSRDISR
2WU6 Chain:A (31-375)--------------------------------------------------------------------------------------------------------------------------------------------RSVEDDKEGHLVCRIGDWLQERYEIVGNLGEGTFGKVVECLDHARGKSQVALKIIRNVGKYREAARLEINVLKKIKEKDKENKFLCVLMSDWFNFHGHMCIAFELLGKNTFEFLKENNFQPYPLPHVRHMAYQLCHALRFLHENQLTHTDLKPENILFVNSEFETLYNEHKSCEEKSVKNTSIRVADFGSATFDHEHHTTIVATRHYRPPEVILELGWAQPCDVWSIGCILFEYYRGFTLFQTHENREHLVMMEKILGPIPSHMIHRTRKQKYFYKGGLVWDENSSDGRYVKENCKPLKSYMLQDSLEHVQLFDLMRRMLEFDPAQRITLAEALLHPFFAGLTPEERSFH---------
Receptor file (based on 2WU6) :2WU6_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :2WU6
Information :PDB TRANSFERASE 30-SEP-09 XXXX

Ligand:

Ligand pdb file :2WU6_DKI_A_2.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :DKI_A_2
Ligand Type:non-polymer
Ligand Weight:425.430
Ligand Info:5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE
Cofactor(s):
2WU6/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 2WU6_DKI_A_2_Into_2WU6_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-1.73 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-4.71 [pKa]
Docking affinity (XScore Software):-8.4 [pKa]
Docking affinity (DSX-Score Software):-6.30 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-5.3 [pKa]

Useful files:

Alignment file with ligand : complex.pir