Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMPQSIIEGAFALAKKVNNEYNDSSIQVLEGLEAVRKRPGMYIGSTDSRGLHHLVYEIVDNAVDEALSGYGSEIDVTIHEDNSITVADSGRGMPVGMHASGIPTVEVIFTVLHAGGKFGQGGYKTSGGLHGVGASVVNALSKWLIVTIVRDGVEYQQKFKNGGKPDGTLKKIGKTKKANGTTVHFLPDDTIFSTTKFSYEILAERLRESAFLLKGVKISLSDLRGEEPVKEIFHYEEGIKEFVDYLNEEKDTLTPVVYFSGEKEGIEVEVAYQYNDGYSENVLSFVNNVRTKDGGTHEAGMKAAMTKSYNEYARKVGLLKERDKNLEGSDFREGLAAVLSIRVPENLLQFEGQTKEKLGTPVARTVVDNVISEQMGFYLQENSEMSQMLVRKAIKAREAREAARKAREESRNGKKRKKGESLLSGKLTPAQSRNPKKNELYLVEGDSAGGSAKQGRDRKFQAILPLRGKVINTEKAKMQDILKNEEINTMIYTIGAGVGPEFSIEDCNYDKVIIMTDADTDGAHIQVLLLTFFYRYMKPLIEAGKVYIALPPLYKVSKGQGKKQVIEYAWTDDELAAMIKKVGKGYMLQRYKGLGEMNAEQLWETTMDPTSRTLIRVRIDDAAQAERRVTTLMGDKVEPRRKWIENHVQFTLEEDGSILDKKEDTEISPSVSNDLLDEERADKNENNQLFEVE
4BAE Chain:B (4-203)-----------------------------GLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGFATRVDVKIHADGSVEVRDDGRGIPVEMHATGMPTIDVVMTQL------------------GVGVSVVNALSTRLEATVLRDGYEWFQYYDR--SVPGKLKQGGETKE-TGTTIRFWADPEIFETTDYNFETVARRLQEMAFLNKGLTIELTDER--DGKHRVFHY--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
Receptor file (based on 4BAE) :4BAE_CHAIN_B.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4BAE
Information :PDB ISOMERASE 13-SEP-12 XXXX

Ligand:

Ligand pdb file :4BAE_RWX_B_8.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :RWX_B_8
Ligand Type:non-polymer
Ligand Weight:558.836
Ligand Info:2-[(3S,4R)-4-[(3-BROMANYL-4-CHLORANYL-5-METHYL-1H-PYRROL-2-YL)CARBONYLAMINO]-3-METHOXY-PIPERIDIN-1-YL]-4-(2-METHYL-1,2,4-TRIAZOL-3-YL)-1,3-THIAZOLE-5-CARBOXYLIC ACID
Cofactor(s):
4BAE/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4BAE_RWX_B_8_Into_4BAE_CHAIN_B.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):6.75 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):10.24 [pKd]
Docking affinity (XScore Software):6.56 [pKd]
Docking affinity (DSX-Score Software):7.14 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):7.7 [pKd]

Useful files:

Alignment file with ligand : complex.pir