Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMRASTVTIKTEQDLEKLRVSGRLAAQVLEMIGEYVKPGVTTEYLDNICNDYIVNTLKVIPANVGYHGFTKTICISVNEVVCHGIPSQNKILKDGDIINIDVAIIKDGYFGDTSRMYYVGNVNPHAKKLVETTYEAMVAGIHAVKPGATLGDIGYAIQSVAHREGYSIVREYCGHGIGKVYHEQPNILHYGQRGQGLVLKKGMVFTIEPMVNAGKPQVKELNDGWTVITQDHSLSAQWEHMVAVTDTGFELLTPWPEGVGNYPEI
3PKA Chain:A (41-283)-------VQTPEVIEKMRVAGRIAAGALAEAGKAVAPGVTTDELDRIAHEYLVDN-GAYPSTLGYKGFPKSCCTSLNEVICHGIP-DSTVITDGDIVNIDVTAYIGGVHGDTNATFPAGDVADEHRLLVDRTREATMRAINTVKPGRALSVIGRVIESYANRFGYNVVRDFTGHGIGTTFHNGLVVLHYDQPAVETIMQPGMTFTIEPMINLGALDYEIWDDGWTVVTKDRKWTAQFEHTLLVTDTGVEILT------------
Receptor file (based on 3PKA) :3PKA_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3PKA
Information :PDB HYDROLASE/HYDROLASE INHIBITOR 11-NOV-10 XXXX

Ligand:

Ligand pdb file :3PKA_Y02_A_4.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :Y02_A_4
Ligand Type:non-polymer
Ligand Weight:423.548
Ligand Info:(2R,3R,4S,5R,6E)-3,4,5-TRIHYDROXY-2-METHOXY-8,8-DIMETHYL-N-[2-(2,4,6-TRIMETHYLPHENOXY)ETHYL]NON-6-ENAMIDE (NON-PREFERRED NAME)
Cofactor(s):
3PKA/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3PKA_Y02_A_4_Into_3PKA_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):4.39 [pKd]
Docking affinity (XScore Software):8.18 [pKd]
Docking affinity (DSX-Score Software):6.82 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):5.6 [pKd]

Useful files:

Alignment file with ligand : complex.pir