Protein/Ligand Complex result page :


Receptor Model:

Query sequenceNNSLVPKYHPNFWMDGKWRCCSQLEKLATGCAQYDPTKNASKKPLPPTPEDNRRPLWEPEETVVIALYDYQTNDPQELALRRNEEYCLLDSSEIHWWRVQDRNGHEGYVPSSYLVEKSPNNLETYEWYNKSISRDKAEKLLLDTGKEGAFMVRDSRTAGTYTVSVFTKAVVSENNPCIKHYHIKETNDNPKRYYVAEKYVFDSIPLLINYHQHNGGGLVTRLRYPVCFGRQKAPVTAGLRYGKWVIDPSELTFVQEIGSGQFGLVHLGYWLNKDKVAIKTIREGAMSEEDFIEEAEVMMKLSHPKLVQLYGVCLEQAPICLVFEFMEHGCLSDYLRTQRGLFAAETLLGMCLDVCEGMAYLEEACVIHRDLAARNCLVGENQVIKVSDFGMTRFVLDDQYTSSTGTKFPVKWASPEVFSFSRYSSKSDVWSFGVLMWEVFSEGKIPYENRSNSEVVEDISTGFRLYKPRLASTHVYQIMNHCWKERPEDRPAFSRLLRQLAEIAESGL
3V8W Chain:B (3-265)----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------VIDPSELTFVQEIGSG--GLVHLGYWLNKDKVAIKTIR---MSEEDFIEEAEVMMKLSHPKLVQLYGVCLEQAPICLVFEFMEHGCLSDYLRTQRGLFAAETLLGMCLDVCEGMAYLEEACVIHRDLAARNCLVGENQVIKVSDFG------------------PVKWASPEVFSFSRYSSKSDVWSFGVLMWEVFSEGKIPYENRSNSEVVEDISTGFRLYKPRLASTHVYQIMNHCWKERPEDRPAFSRLLRQLAEIAESG-
Receptor file (based on 3V8W) :3V8W_CHAIN_B.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3V8W
Information :PDB TRANSFERASE/TRANSFERASE INHIBITOR 23-DEC-11 XXXX

Ligand:

Ligand pdb file :3V8W_0G2_B_5.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :0G2_B_5
Ligand Type:non-polymer
Ligand Weight:401.525
Ligand Info:3-[2-(5-PHENYL-2H-THIENO[3,2-C]PYRAZOL-3-YL)-1H-INDOL-6-YL]PENTAN-3-OL
Cofactor(s):
3V8W/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3V8W_0G2_B_5_Into_3V8W_CHAIN_B.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):0 [pKd]
Docking affinity (Autodock Software):- [pKd]
Docking affinity (Plants Software):-3.84 [pKd]
Docking affinity (XScore Software):-5.28 [pKd]
Docking affinity (DSX-Score Software):-0.91 [pKd]
Docking affinity (RFScore Software):- [pKd]
Docking affinity (Atome):-3.3 [pKd]

Useful files:

Alignment file with ligand : complex.pir