Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMNVELRVGNRYRIGQKIGSGSFGEIFRGTNIQTGDPVAIKLEQVKTRHPQLTYESRFYRILGSGGGAVGIPMMFYHGVEGEFNVMVIELLGPSLEDLFSFCGRRLSLKTTLMLADQMISRIEFVHSKSVLHRDIKPDNFLMGTGKKGHHVYIIDFGLAKKYRDPRTHAHIPYKEGKSLTGTARYCSINTHMGVEQGRRDDMEGIGYILMYFLRGSLPWQGLKAHTKQEKYNRISERKQTTPVELLCKGFPSEFAAYMNYVRALRFEDKPDYSYLKRMFRDLFVREGYHVDYVFDWTLKRIHESLQEQQSFPGGSNGGGAAGNGSPVNQSPAQGGNGGAPNSANNQESGAQEQQ
4KBA Chain:B (17-307)----LRVGNRYRLGRKIGSGSFGDIYLGTDIAAGEEVAIKLEC------QLHIESKIYKMMQ---GGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNLGSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRSLRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNML-------------------------------------------------------
Receptor file (based on 4KBA) :4KBA_CHAIN_B.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4KBA
Information :PDB TRANSFERASE/TRANSFERASE INHIBITOR 23-APR-13 XXXX

Ligand:

Ligand pdb file :4KBA_1QM_B_8.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :1QM_B_8
Ligand Type:non-polymer
Ligand Weight:324.357
Ligand Info:9-[3-(4-FLUOROPHENYL)-1-METHYL-1H-PYRAZOL-4-YL]-2,3,4,5-TETRAHYDROPYRIDO[2,3-F][1,4]OXAZEPINE
Cofactor(s):
4KBA/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4KBA_1QM_B_8_Into_4KBA_CHAIN_B.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):5.49 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):7.81 [pKd]
Docking affinity (XScore Software):7.65 [pKd]
Docking affinity (DSX-Score Software):6.66 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):6.9 [pKd]

Useful files:

Alignment file with ligand : complex.pir