Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMDNYDVLEVIGEGTYGVVFKCCDKRTNRIVAVKQFKNFQANAYVRVAMLRELRVEQLLKGEPNVTQLLETFKQKNRLYLVMEYIPRSLLDVLEEVQHGLPEDSLVVLLFTILLGIRSCHRNGIIHRDVKPENILVRDDGTASLCDFGFCRPLPRQLQPQAQQLSISSQDIGPSASPIAESGSFGLRSLPPPNDTPQMCNGASVSSANSAMLSELVLADHQAIMTNYVATRWYRSPEMLLGMPSYTYAVDMWAVGAIMAEAIDGEPLLPGKTELEQLSLIQTRIGDFPAAYEAAVRKRNGGTLRLHSLNPLAAPPQQLRTKSMQQKSRRASDARDAAQKRTESKQGTRSYLTERYGGRIAKAGLNLLHRLLRIDAAERITVEEALGHPYFDSVRGRFDAAPNGARGARNSNGACDEAAEMQPTTAETAGPTPMPLTTTASRQAPLPPLTATGAADCISPLLSMSDAAGGGGSTCLAAAAPPLVEVPFSLVDRVGAGADDDGGGPLQMPCCAERSPRVTTVAWEALSSSPGSRAPCAVASGNSSTTNSSSLSLWTASDTSAEVAPPTDVTVAKDHVSFPRFSSVLVPLHPELPKPTETGCRHASAAACNGAAEGGNSPPPLAPEESNNGGQPVLRRQAASEGANTRATQRDASMHSDDCSSTSLLQSRQSHHSPRDARQLRHRKSSLESGGNVAALRGSDSSPMNTAAQEPSGAGGAVPTTAVSGMDDPASPSVLQSRRTAQRRSGGVVDSRLSSSKISAANACRTTSPSSLPAKTYSFKSIPTSRSKALAPNVVQSTSKYDLMQSAPEDHTEKRRHPSGPVSAPRCQGSGRGVEKGAAANSKGAHTCSSSSSMMSNALRSARGDPGRTGGLGSATKERRSSVGRRIDGHGLHVVPAAPSCVNATTPASSCRATAQEPAEVSLLRRRSTAKSRPPPQPGRRTSTPTARGGIANGNHHSPTLPRPLFARSSPEAPALLSVSDARVGGGKKRGLSRFVSPHLPREVRPLPAPERFTLLQEIESLEFVVGPPSAVEVLAPVVAALVSHTPEHAESDTDAGGGTRDRNEGDTRASTIACAEHVVPASQPPEMLDNDVQPNGDRGGGNSSSSLTLGETRRRCSGTASSRAWAAKRDTAASGKTSALVEATANSKLEDNGRQQSLQRPPHPCGGTGGRPLRMDSNSHSGNTSTHNANATTVGSSRAAPSLIFRSSRTASSPLKLATIHPFSFALQGEGELRELSTNGCHASTSASTGMSFTTPNSVASPPTRRLAPALLRHHHPATAVGACLVQASTSLGPDPVFGSSAFSAHSPLVAKDSAWSPTLSPKPQKRSETDARRASMESPIVSLSGTRQQRCLSDIPIELSLSEELFADSAACGPRVRHRRHENATPLSTTPPLTMPDDLETVVLMGTPPAPRRTNQQRQDEVPCTATWSPTRSGATAMMSTSMPGNSAPFRGLDRDSDGSSAPFEGKGSAAKTEAVDITARTRRHSVAPALFAAAPKGVPALNEDDLTNVCETSSLPMRGSLEARGAGNGASTSSRKIPGPALAPPQPLLGGASVLSAQQLHAGGGRRKSRLVL
4AGU Chain:A (3-292)-EKYEKIGKIGEGSYGVVFKCRNRDTGQIVAIKKFLESED-PVIKKIALREIRMLKQLK-HPNLVNLLEVFRRKRRLHLVFEYCDHTVLHELDRYQRGVPEHLVKSITWQTLQAVNFCHKHNCIHRDVKPENILITKHSVIKLCDFGFARLL-----------------T------------RWYRS------------------------PELLVGDTQ-----------------------YGPPVDVWAIGCVFAELLSGVPLWPGKSDVDQLYLIRKTLGD------------------------LIPRHQQVFSTNQYFSGVKIPDPED--MEPLELKFPNISY-----------PALGLLKGCLHMDPTERLTCEQLLHHPYFENIR-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
Receptor file (based on 4AGU) :4AGU_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4AGU
Information :PDB TRANSFERASE 31-JAN-12 XXXX

Ligand:

Ligand pdb file :4AGU_D15_A_4.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :D15_A_4
Ligand Type:non-polymer
Ligand Weight:447.923
Ligand Info:N-(5-{[(2S)-4-AMINO-2-(3-CHLOROPHENYL)BUTANOYL]AMINO}-1H-INDAZOL-3-YL)BENZAMIDE
Cofactor(s):
4AGU/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4AGU_D15_A_4_Into_4AGU_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):7.86 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):9.27 [pKd]
Docking affinity (XScore Software):8.05 [pKd]
Docking affinity (DSX-Score Software):7.77 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):8.2 [pKd]

Useful files:

Alignment file with ligand : complex.pir