Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMMKRRWSNNGGFAALKMLEESSSEVTSSSNGLVLSSDINMSPSSLDSPVYGDQEMWLCNDSASYNNSHQHSVITSLQGCTSSLPAQTTIIPLSALPNSNNASLNNQNQNYQNGNSMNTNLSVNTNNSVGGGGGGGGVPGMTSLNGLGGGGGSQVNNHNHSHNHLHHNSNSNHSNSSSHHTNGHMGIGGGGGGLSVNINGPNIVSNAQQLNSLQASQNGQVIHANIGIHSIISNGLNHHHHHHMNNSSMMHHTPRSESANSISSGRDDLSPSSSLNGFSTSDASDVKKIKKGPAPRLQEELCLVCGDRASGYHYNALTCEGCKGFFRRSVTKNAVYCCKFGHACEMDMYMRRKCQECRLKKCLAVGMRPECVVPENQCAMKRREKKAQKEKDKIQTSVCATEIKKEILDLMTCEPPSHPTCPLLPEDILAKCQARNIPPLSYNQLAVIYKLIWYQDGYEQPSEEDLKRIMSSPDENESQHDAS--FRHITEITILTVQLIVEFAKGLPAFTKIPQEDQITLLKACSSEVMMLRMARRYDHNSDSIFFANNRSYTRDSYKMAGMADNIEDLLHFCRQMYSMKVDNVEYALLTAIVIFSDRPGLEEAELVEAIQSYYIDTLRIYILNRHCGDPMSLVFFAKLLSILTELRTLGNQNAEMCFSLKLKNRKLPKFLEEIWDVHAIPPSVQSHIQATQAEKAAQEAQATTSAISAAATSSSSINTSMATSSSSSLSPSAASTPNGGAVDYVGTDMSMSLVQSDNA
3IXP Chain:D (20-261)---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------VPPLTANQKSLIARLVYYQEGYEQ-----------------------MPFRQITEMTILTVQLIVEFAKGLPGFSKISQSDQITLLKACSSEVMMLRVARRYDAATDSVLFANNQAYTRDNYRKAGMAYVIEDLLHFCRCMYSMMMDNVHYALLTAIVIFSDRPGLEQPSLVEEIQRYYLNTLRVYILNQNSASPRSAVIFGKILGILTEIRTLGMQNSNMCISLKLKNRKLPPFLEEIWDV----------------------------------------------------------------------------------
Receptor file (based on 3IXP) :3IXP_CHAIN_D.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3IXP
Information :PDB TRANSCRIPTION 04-SEP-09 XXXX

Ligand:

Ligand pdb file :3IXP_834_D_4.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :834_D_4
Ligand Type:non-polymer
Ligand Weight:425.914
Ligand Info:N-[2-(2-CHLOROPHENYL)-4-METHYL-5-(1-METHYLETHYL)-1H-IMIDAZOL-1-YL]-5-METHYL-2,3-DIHYDRO-1,4-BENZODIOXINE-6-CARBOXAMIDE
Cofactor(s):
3IXP/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3IXP_834_D_4_Into_3IXP_CHAIN_D.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-6.52 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-7.09 [pKa]
Docking affinity (XScore Software):-10.79 [pKa]
Docking affinity (DSX-Score Software):-6.49 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-7.7 [pKa]

Useful files:

Alignment file with ligand : complex.pir