Protein/Ligand Complex result page :


Receptor Model:

Query sequenceNNSLVPKYHPNFWMDGKWRCCSQLEKLATGCAQYDPTKNASKKPLPPTPEDNRRPLWEPEETVVIALYDYQTNDPQELALRRNEEYCLLDSSEIHWWRVQDRNGHEGYVPSSYLVEKSPNNLETYEWYNKSISRDKAEKLLLDTGKEGAFMVRDSRTAGTYTVSVFTKAVVSENNPCIKHYHIKETNDNPKRYYVAEKYVFDSIPLLINYHQHNGGGLVTRLRYPVCFGRQKAPVTAGLRYGKWVIDPSELTFVQEIGSGQFGLVHLGYWLN---KDKVAIKTIREGAMS-EEDFIEEAEVMMKLSHPKLVQLYGVCLEQAPICLVFEFMEHGCLSDYLRTQR---GLFAAETLLGMCLDVCEGMAYLEEACVIHRDLAARNCLVGENQVIKVSDFGMTRFVLDDQYTSSTGTKFPVKWASPEVFSFSRYSSKSDVWSFGVLMWEVFSEGKIPYENRSNSEVVEDISTGFRLYKPRLASTHVYQIMNHCWKERPEDRPAFSRLLRQLAEIAESGL
4AOJ Chain:A (35-320)--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------VHHIKRRDIVLKWELGEGAFGKVFLAECHNLLPKMLVAVKALKEASESARQDFQREAELLTMLQHQHIVRFFGVCTEGRPLLMVFEYMRHGDLNRFLRSHGPDPGPLGLGQLLAVASQVAAGMVYLAGLHFVHRDLATRNCLVGQGLVVKIGDFG---------------TMLPIRWMPPESILYRKFTTESDVWSFGVVLWEIFTYGKQPWYQLSNTEAIDCITQGRELERPRACPPEVYAIMRGCWQREPQQRHSIKDVHARLQALAQA--
Receptor file (based on 4AOJ) :4AOJ_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4AOJ
Information :PDB TRANSFERASE 28-MAR-12 XXXX

Ligand:

Ligand pdb file :4AOJ_V4Z_A_4.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :V4Z_A_4
Ligand Type:non-polymer
Ligand Weight:391.835
Ligand Info:5-CHLORANYL-N2-[(1S)-1-(5-FLUORANYLPYRIDIN-2-YL)ETHYL]-N4-(3-PROPAN-2-YLOXY-1H-PYRAZOL-5-YL)PYRIMIDINE-2,4-DIAMINE
Cofactor(s):
4AOJ/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4AOJ_V4Z_A_4_Into_4AOJ_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-0.42 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-3.58 [pKa]
Docking affinity (XScore Software):-8.4 [pKa]
Docking affinity (DSX-Score Software):-5.47 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-4.5 [pKa]

Useful files:

Alignment file with ligand : complex.pir