Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMNEGAPGDSDLETEARVPWSIMGHCLRTGQARMSATPTPAGEGARRDELFGILQILHQCILSSGDAFVLTGVCCSWRQNGKPPYSQKEDKEVQTGYMNAQIEIIPCKICGDKSSGIHYGVITCEGCKGFFRRSQQSNATYSCPRQKNCLIDRTSRNRCQHCRLQKCLAVGMSRDAVKFGRMSKKQRDSLYAEVQKHRMQQQQRDHQQQPGEAEPLTPTYNISANGLTELHDDLSNYIDGHTPEGSKADSAVSSFYLDIQPSPDQSGLDINGIKPEPICDYTPASGFFPYCSFTNGETSPTVSMAELEHLAQNISKSHLETCQYLREELQQITWQTFLQEEIENYQNKQREVMWQLCAIKITEAIQYVVEFAKRIDGFMELCQNDQIVLLKAGSLEVVFIRMCRAFDSQNNTVYFDGKYASPDVFKSLGCEDFISFVFEFGKSLCSMHLTEDEIALFSAFVLMSADRSWLQEKVKIEKLQQKIQLALQHVLQKNHREDGILTKLICKVSTLRALCGRHTEKLMAFKAIYPDIVRLHFPPLYKELFTSEFEPAMQIDG
4WLB Chain:A (16-262)--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------SAPYASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQS-ILAKLPPK-GKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFS-----------
Receptor file (based on 4WLB) :4WLB_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4WLB
Information :PDB TRANSCRIPTION 07-OCT-14 XXXX

Ligand:

Ligand pdb file :4WLB_3QQ_A_5.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :3QQ_A_5
Ligand Type:non-polymer
Ligand Weight:498.634
Ligand Info:N-(4-fluorobenzyl)-N-(2-methylpropyl)-6-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyridine-3-sulfonamide
Cofactor(s):
4WLB/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4WLB_3QQ_A_5_Into_4WLB_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-3.63 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-9.38 [pKa]
Docking affinity (XScore Software):-6.12 [pKa]
Docking affinity (DSX-Score Software):-6.72 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-6.5 [pKa]

Useful files:

Alignment file with ligand : complex.pir