Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMNEGAPGDSDLETEARVPWSIMGHCLRTGQARMSATPTPAGEGARRDELFGILQILHQCILSSGDAFVLTGVCCSWRQNGKPPYSQKEDKEVQTGYMNAQIEIIPCKICGDKSSGIHYGVITCEGCKGFFRRSQQSNATYSCPRQKNCLIDRTSRNRCQHCRLQKCLAVGMSRDAVKFGRMSKKQRDSLYAEVQKHRMQQQQRDHQQQPGEAEPLTPTYNISANGLTELHDDLSNYIDGHTPEGSKADSAVSSFYLDIQPSPDQSGLDINGIKPEPICDYTPASGFFPYCSFTNGETSPTVSMAELEHLAQNISKSHLETCQYLREELQQITWQTFLQEEIENYQNKQREVMWQLCAIKITEAIQYVVEFAKRIDGFMELCQNDQIVLLKAGSLEVVFIRMCRAFDSQNNTVYFDGKYASPDVFKSLGCEDFISFVFEFGKSLCSMHLTEDEIALFSAFVLMSADRSWLQEKVKIEKLQQKIQLALQHVLQKNHREDGILTKLICKVSTLRALCGRHTEKLMAFKAIYPDIVRLHFPPLYKELFTSEFEPAMQIDG
4QM0 Chain:A (6-239)------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQS-ILAKLPPK-GKLRSLCSQHVERLQIFQHLHPIVVQAAF--------------------
Receptor file (based on 4QM0) :4QM0_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4QM0
Information :PDB TRANSCRIPTION/TRANSCRIPTION INHIBITOR 14-JUN-14 XXXX

Ligand:

Ligand pdb file :4QM0_39K_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :39K_A_3
Ligand Type:non-polymer
Ligand Weight:477.651
Ligand Info:N-(2-METHYLPROPYL)-N-({5-[4-(METHYLSULFONYL)PHENYL]THIOPHEN-2-YL}METHYL)-1-PHENYLMETHANESULFONAMIDE
Cofactor(s):
4QM0/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4QM0_39K_A_3_Into_4QM0_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-3.33 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-8.16 [pKa]
Docking affinity (XScore Software):-7.28 [pKa]
Docking affinity (DSX-Score Software):-6.50 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-6.3 [pKa]

Useful files:

Alignment file with ligand : complex.pir