Protein/Ligand Complex result page :


Receptor Model:

Query sequenceSSNDNIELVDFQNIMFYGDAEVGDNQQPFTFILDTGSANLWVPSVKCTTAGCLTKHLYDSSKSRTYEKDGTKVEMNYVSGTVSGFFSKDLVTVGNLSLPYKFIEVIDTNGFEPTYTASTFDGILGLGWKDLSIGSVDPIVVELKNQNKIENALFTFYLPVHDKHTGFLTIGGIEERFYEGPLTYEKLNHDLYWQITLDAHVGNIMLEKANCIVDSGTSAITVPTDFLNKMLQNLDVIKVPFLPFYVTLCNNSKLPTFEFTSENGKYTLEPEYYLQHIEDVGPGLCMLNIIGLDFPVPTFILGDPFMRKYFTVFDYDNHSVGIALAKKNL
2ANL Chain:B (1-326)SENDVIELDDVANLMFYGEGEVGDNHQKFMLIFDTGSANLWVPSKKCNSIGCSTKHLYDSSKSKSYEKDGTKVEITYGSGTVRGFFSKDLVTLGYLSLPYKFIEVTDTDDLEPLYTAAEFDGILGLGWKDLSIGSIDPIVVELKNQNKIDQALFTFYLPVHDKHSGYLTIGGIEEKFYEGELTYEKLNHDLFWQVDLDVNFGKTSMEKANVIVDSGTSTITAPTSFINKFFKDLNVIKVPFLPFYITTCNNKDMPTLEFKSANNTYTLEPEYYMEPLLDIDDTLCMLYILPVDIDKNTFILGDPFMRKYFTVFDYDKESIGFAVAK---
Receptor file (based on 2ANL) :2ANL_CHAIN_B.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :2ANL
Information :PDB HYDROLASE 11-AUG-05 XXXX

Ligand:

Ligand pdb file :2ANL_JE2_D_4.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :JE2_D_4
Ligand Type:non-polymer
Ligand Weight:575.721
Ligand Info:(R)-N-(2-METHYLBENZYL)-3-[(2S,3S)-2-HYDROXY-3-(3-HYDROXY-2-METHYLBENZOYL)AMINO-4-PHENYLBUTANOYL]-5,5-DIMETHYL-1,3-THIAZOLIDINE-4-CARBOXAMIDE
Cofactor(s):
2ANL/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 2ANL_JE2_D_4_Into_2ANL_CHAIN_B.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):0 [pKd]
Docking affinity (Autodock Software):- [pKd]
Docking affinity (Plants Software):-2.20 [pKd]
Docking affinity (XScore Software):-7.75 [pKd]
Docking affinity (DSX-Score Software):-3.87 [pKd]
Docking affinity (RFScore Software):- [pKd]
Docking affinity (Atome):-4.6 [pKd]

Useful files:

Alignment file with ligand : complex.pir