Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMIKWNELRLQRRTSQTPLEENRSCSSDESFSLASIWTPNREQELHVLEDRISFSVFELEGVYLNPLLVSWSKPRLRSLVADVAATWAKEGPYSAEFDCISSRLFDAISTEQTCQLRSTCLLSVRQWLGSAQHRWDVTCVLIALLTVSILCIVFLAVFGRTQAVCVVFSTMLSVAVVLMYVVAVFVLHHNTYADAASRYFREEVVRAAQKKMEEEEMAEKRDVGSRSGYRHRGAVKTSRDAADNGCRGYTAGDDDTGVDDEYMEDEISIAVRNLRALTEGSTHPVTNAPPYYRLSDRPHSGKCDNGGAGGGFEDDMTLADGNYASLTSRSLQAGDKAKQQFEEDRENRLLLSRGTFEQHQAHMDQQESHRVHERMNAQQALRPTKQATPSSTSGATGAQTRPSTADSGGSGRQEQLTRGGRDGKKIVMQEQQPLQQLADLPENVNVTALLFCRNAGVLSQVASSLWERNFMLLRVSNLQALNKFNRGSERFGVVLIHAPDVAEGSAELETALSWLQVERRPVFFFSRSAMAYPASVPFSARLLVPFSSTSLNALLLAGIGVESEHGCVSSPLLPQQEQERHQQQCPSQPFQVPPYTLGRRLGGGAFGNVFEAEMEHTGARCAVKRMYLKEDSNQDEEQQVNSGVAGACAGGSGTLAAGANSATSPRAAAVEEEVGGATTAVGSQLRDIAQEVEIMSSLQHPNIVRYYYCERDDNCISIFMELCTGGSLRSLIHS--GKLV-NPPEIKHLLREIISAVSYLHNMRIVHRDLKPDNVLFR--QGHIKITDFGTAVHKHGGDLRLIRGTFAYMAPEILVGDP--YGRACDVWSIGCIAAEVLSVELPQHALGLPEMCDYYRAMGE-NSELPIECDVPGVRDFLLACLQRNPNQRSTAAELFYHPILQARDTSIHDWMVEVVARRRRMQQQQQALHRNGLGSRTGGGAGGLGGNHQVSSNGPNNNGGMNCANAGDRFDLHSVGSAQSLDSSKLV
4BIE Chain:A (65-281)----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------EEIALHKHLKHKNIVQYLGSFSENGFIKIFMEQVPGGSLSALLRSKWGPLKDNEQTIGFYTKQILEGLKYLHDNQIVHRDIKGDNVLINTYSGVLKISDFGTSKRLAG----EFTGTLQYMAPEIIDKGPRGYGKAADIWSLGCTIIEMATGKPPFYELGEPQAAMFKVGMFKVHPEIP-ESMSAEAKAFILKCFEPDPDKRACANDLLV------------DEFLKV-------------------------------------------------------------------------
Receptor file (based on 4BIE) :4BIE_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4BIE
Information :PDB TRANSFERASE 10-APR-13 XXXX

Ligand:

Ligand pdb file :4BIE_IE6_A_4.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :IE6_A_4
Ligand Type:non-polymer
Ligand Weight:336.426
Ligand Info:N-(2-AMINOETHYL)-5-{2-METHYL-1H-PYRROLO[2,3-B]PYRIDIN-4-YL}THIOPHENE-2-SULFONAMIDE
Cofactor(s):
4BIE/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4BIE_IE6_A_4_Into_4BIE_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):1.72 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):1.82 [pKd]
Docking affinity (XScore Software):8.03 [pKd]
Docking affinity (DSX-Score Software):5.10 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):4.2 [pKd]

Useful files:

Alignment file with ligand : complex.pir