Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMNEGAPGDSDLETEARVPWSIMGHCLRTGQARMSATPTPAGEGARRDELFGILQILHQCILSSGDAFVLTGVCCSWRQNGKPPYSQKEDKEVQTGYMNAQIEIIPCKICGDKSSGIHYGVITCEGCKGFFRRSQQSNATYSCPRQKNCLIDRTSRNRCQHCRLQKCLAVGMSRDAVKFGRMSKKQRDSLYAEVQKHRMQQQQRDHQQQPGEAEPLTPTYNISANGLTELHDDLSNYIDGHTPEGSKADSAVSSFYLDIQPSPDQSGLDINGIKPEPICDYTPASGFFPYCSFTNGETSPTVSMAELEHLAQNISKSHLETCQYLREELQQITWQTFLQEEIENYQNKQREVMWQLCAIKITEAIQYVVEFAKRIDGFMELCQNDQIVLLKAGSLEVVFIRMCRAFDSQNNTVYFDGKYASPDVFKSLGCEDFISFVFEFGKSLCSMHLTEDEIALFSAFVLMSADRSWLQEKVKIEKLQQKIQLALQHVLQKNHREDGILTKLICKVSTLRALCGRHTEKLMAFKAIYPDIVRLHFPPLYKELFTSEFEPAMQIDG
4NB6 Chain:A (7-227)-------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------SLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQS-ILAKLPPK-GKLRSLCSQHVERLQIF--------------------------------
Receptor file (based on 4NB6) :4NB6_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4NB6
Information :PDB TRANSCRIPTION 22-OCT-13 XXXX

Ligand:

Ligand pdb file :4NB6_444_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :444_A_3
Ligand Type:non-polymer
Ligand Weight:481.332
Ligand Info:N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE
Cofactor(s):
4NB6/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4NB6_444_A_3_Into_4NB6_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-1.44 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-6.61 [pKa]
Docking affinity (XScore Software):-4.62 [pKa]
Docking affinity (DSX-Score Software):-5.61 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-4.6 [pKa]

Useful files:

Alignment file with ligand : complex.pir