Protein/Ligand Complex result page :


Receptor Model:

Query sequenceSSNDNIELVDFQNIMFYGDAEVGDNQQPFTFILDTGSANLWVPSVKCTTAGCLTKHLYDSSKSRTYEKDGTKVEMNYVSGTVSGFFSKDLVTVGNLSLPYKFIEVIDTNGFEPTYTASTFDGILGLGWKDLSIGSVDPIVVELKNQNKIENALFTFYLPVHDKHTGFLTIGGIEERFYEGPLTYEKLNHDLYWQITLDAHVGNIMLEKANCIVDSGTSAITVPTDFLNKMLQNLDVIKVPFLPFYVTLCNNSKLPTFEFTSENGKYTLEPEYYLQHIEDVGPGLCMLNIIGLDFPVPTFILGDPFMRKYFTVFDYDNHSVGIALAKKNL
2BJU Chain:A (125-453)SSNDNIELVDFQNIMFYGDAEVGDNQQPFTFILDTGSANLWVPSVKCTTAGCLTKHLYDSSKSRTYEKDGTKVEMNYVSGTVSGFFSKDLVTVGNLSLPYKFIEVIDTNGFEPTYTASTFDGILGLGWKDLSIGSVDPIVVELKNQNKIENALFTFYLPVHDKHTGFLTIGGIEERFYEGPLTYEKLNHDLYWQITLDAHVGNIMLEKANCIVDSGTSAITVPTDFLNKMLQNLDVIKVPFLPFYVTLCNNSKLPTFEFTSENGKYTLEPEYYLQHIEDVGPGLCMLNIIGLDFPVPTFILGDPFMRKYFTVFDYDNHSVGIALAKKNL
Receptor file (based on 2BJU) :2BJU_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :2BJU
Information :PDB HYDROLASE 08-FEB-05 XXXX

Ligand:

Ligand pdb file :2BJU_IH4_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :IH4_A_3
Ligand Type:non-polymer
Ligand Weight:592.780
Ligand Info:N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)
Cofactor(s):
2BJU/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 2BJU_IH4_A_3_Into_2BJU_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-3.83 [pKd]
Docking affinity (Autodock Software):- [pKd]
Docking affinity (Plants Software):-1.97 [pKd]
Docking affinity (XScore Software):-9.91 [pKd]
Docking affinity (DSX-Score Software):-5.95 [pKd]
Docking affinity (RFScore Software):- [pKd]
Docking affinity (Atome):-5.4 [pKd]

Useful files:

Alignment file with ligand : complex.pir