Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMTTSGHACPVPAVNGHMTHYPATPYPLLFPPVIGGLSLPPLHGLHGHPPPSGCSTPSPATIETQSTSSEELVPSPPSPLPPPRVYKPCFVCQDKSSGYHYGVSACEGCKGFFRRSIQKNMIYTCHRDKNCVINKVTRNRCQYCRLQKCFEVGMSKESVRNDRNKKKKETSKQECTESYEMTAELDDLTEKIRKAHQETFPSLCQLGKYTTNSSADHRVRLDLGLWDKFSELATKCIIKIVEFAKRLPGFTGLTIADQITLLKAACLDILILRICTRYTPEQDTMTFSDGLTLNRTQMHNAGFGPLTDLVFTFANQLLPLEMDDTETGLLSAICLICGDRQDLEEPTKVDKLQEPLLEALKIYIRKRRPSKPHMFPKILMKITDLRSISAKGAERVITLKMEIPGSMPPLIQEMLENSEGHEPLTPSSSGNTAEHSPSISPSSVENSGVSQSPLVQ
3A9E Chain:B (25-263)--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------SYTLTPEVGELIEKVRKAHQETFPALCQLGKYTTNNSSEQRVSLDIDLWDKFSELSTKCIIKTVEFAKQLPGFTTLTIADQITLLKAACLDILILRICTRYTPEQDTMTFSDGLTLNRTQMHNAGFGPLTDLVFAFANQLLPLEMDDAETGLLSAICLICGDRQDLEQPDRVDMLQEPLLEALKVYVRKRRPSRPHMFPKMLMKITDLRSISAKGAERVITLKMEIPGSMPPLIQEMLE----------------------------------------
Receptor file (based on 3A9E) :3A9E_CHAIN_B.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3A9E
Information :PDB TRANSCRIPTION 24-OCT-09 XXXX

Ligand:

Ligand pdb file :3A9E_REA_B_5.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :REA_B_5
Ligand Type:non-polymer
Ligand Weight:300.440
Ligand Info:RETINOIC ACID
Cofactor(s):
3A9E/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3A9E_REA_B_5_Into_3A9E_CHAIN_B.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-6.78 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-9.48 [pKa]
Docking affinity (XScore Software):-8.92 [pKa]
Docking affinity (DSX-Score Software):-7.35 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-8.1 [pKa]

Useful files:

Alignment file with ligand : complex.pir