Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMIKWNELRLQRRTSQTPLEENRSCSSDESFSLASIWTPNREQELHVLEDRISFSVFELEGVYLNPLLVSWSKPRLRSLVADVAATWAKEGPYSAEFDCISSRLFDAISTEQTCQLRSTCLLSVRQWLGSAQHRWDVTCVLIALLTVSILCIVFLAVFGRTQAVCVVFSTMLSVAVVLMYVVAVFVLHHNTYADAASRYFREEVVRAAQKKMEEEEMAEKRDVGSRSGYRHRGAVKTSRDAADNGCRGYTAGDDDTGVDDEYMEDEISIAVRNLRALTEGSTHPVTNAPPYYRLSDRPHSGKCDNGGAGGGFEDDMTLADGNYASLTSRSLQAGDKAKQQFEEDRENRLLLSRGTFEQHQAHMDQQESHRVHERMNAQQALRPTKQATPSSTSGATGAQTRPSTADSGGSGRQEQLTRGGRDGKKIVMQEQQPLQQLADLPENVNVTALLFCRNAGVLSQVASSLWERNFMLLRVSNLQALNKFNRGSERFGVVLIHAPDVAEGSAELETALSWLQVERRPVFFFSRSAMAYPASVPFSARLLVPFSSTSLNALLLAGIGVESEHGCVSSPLLPQQEQERHQQQCPSQPFQVPPYTLGRRLGGGAFGNVFEAEMEHTGARCAVKRMYLKEDSNQDEEQQVNSGVAGACAGGSGTLAAGANSATSPRAAAVEEEVGGATTAVGSQLRDIAQEVEIMSSLQHPNIVRYYYCERDDNCISIFMELCTGGSLRSLIHS--GKLV-NPPEIKHLLREIISAVSYLHNMRIVHRDLKPDNVLFR--QGHIKITDFGTAVHKHGGDLRLIRGTFAYMAPEILVGDP--YGRACDVWSIGCIAAEVLSVELPQHALGLPEMCDYYRAMGE-NSELPIECDVPGVRDFLLACLQRNPNQRSTAAELFYHPILQARDTSIHDWMVEVVARRRRMQQQQQALHRNGLGSRTGGGAGGLGGNHQVSSNGPNNNGGMNCANAGDRFDLHSVGSAQSLDSSKLV
4BIB Chain:A (65-280)----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------EEIALHKHLKHKNIVQYLGSFSENGFIKIFMEQVPGGSLSALLRSKWGPLKDNEQTIGFYTKQILEGLKYLHDNQIVHRDIKGDNVLINTYSGVLKISDFGTSKR------EEFTGTLQYMAPEIIDKGPRGYGKAADIWSLGCTIIEMATGKPPFYELGEPQAAMFKVGMFKVHPEIP-ESMSAEAKAFILKCFEPDPDKRACANDLLV------------DEFLK--------------------------------------------------------------------------
Receptor file (based on 4BIB) :4BIB_CHAIN_A.gz

Template (Experimental Origine of Ligand):

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

Ligand:

Ligand pdb file :4BIB_IEO_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :IEO_A_3
Ligand Type:non-polymer
Ligand Weight:284.317
Ligand Info:3-CYANO-4-(PIPERIDIN-4-YLOXY)-1H-INDOLE-7-CARBOXAMIDE
Cofactor(s):
4BIB/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4BIB_IEO_A_3_Into_4BIB_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):2.40 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):0.86 [pKd]
Docking affinity (XScore Software):6.68 [pKd]
Docking affinity (DSX-Score Software):4.89 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):3.7 [pKd]

Useful files:

Alignment file with ligand : complex.pir