Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMNVELRVGNRYRIGQKIGSGSFGEIFRGTNIQTGDPVAIKLEQVKTRHPQLTYESRFYRILGSGGGAVGIPMMFYHGVEGEFNVMVIELLGPSLEDLFSFCGRRLSLKTTLMLADQMISRIEFVHSKSVLHRDIKPDNFLMGTGKKGHHVYIIDFGLAKKYRDPRTHAHIPYKEGKSLTGTARYCSINTHMGVEQGRRDDMEGIGYILMYFLRGSLPWQGLKAHTKQEKYNRISERKQTTPVELLCKGFPSEFAAYMNYVRALRFEDKPDYSYLKRMFRDLFVREGYHVDYVFDWTLKRIHESLQEQQSFPGGSNGGGAAGNGSPVNQSPAQGGNGGAPNSANNQESGAQEQQ
3UYT Chain:B (7-294)------VGNRYRLGRKIGSGSFGDIYLGTDIAAGEEVAIKLECVK---PQLHIESKIYKMMQ---GGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNLGSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRSLRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNM--------------------------------------------------------
Receptor file (based on 3UYT) :3UYT_CHAIN_B.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3UYT
Information :PDB TRANSFERASE/TRANSFERASE INHIBITOR 06-DEC-11 XXXX

Ligand:

Ligand pdb file :3UYT_0CK_B_8.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :0CK_B_8
Ligand Type:non-polymer
Ligand Weight:337.399
Ligand Info:4-[1-CYCLOHEXYL-4-(4-FLUOROPHENYL)-1H-IMIDAZOL-5-YL]PYRIMIDIN-2-AMINE
Cofactor(s):
3UYT/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3UYT_0CK_B_8_Into_3UYT_CHAIN_B.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):5.54 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):8.11 [pKd]
Docking affinity (XScore Software):10.53 [pKd]
Docking affinity (DSX-Score Software):7.14 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):7.8 [pKd]

Useful files:

Alignment file with ligand : complex.pir