Protein/Ligand Complex result page :


Receptor Model:

Query sequenceSSNDNIELVDFQNIMFYGDAEVGDNQQPFTFILDTGSANLWVPSVKCTTAGCLTKHLYDSSKSRTYEKDGTKVEMNYVSGTVSGFFSKDLVTVGNLSLPYKFIEVIDTNGFEPTYTASTFDGILGLGWKDLSIGSVDPIVVELKNQNKIENALFTFYLPVHDKHTGFLTIGGIEERFYEGPLTYEKLNHDLYWQITLDAHVGNIMLEKANCIVDSGTSAITVPTDFLNKMLQNLDVIKVPFLPFYVTLCNNSKLPTFEFTSENGKYTLEPEYYLQHIEDVGPGLCMLNIIGLDFPVPTFILGDPFMRKYFTVFDYDNHSVGIALAKKNL
2R9B Chain:A (1-329)SSNDNIELVDFQNIMFYGDAEVGDNQQPFTFILDTGSANLWVPSVKCTTAGCLTKHLYDSSKSRTYEKDGTKVEMNYVSGTVSGFFSKDLVTVGNLSLPYKFIEVIDTNGFEPTYTASTFDGILGLGWKDLSIGSVDPIVVELKNQNKIENALFTFYLPVHDKHTGFLTIGGIEERFYEGPLTYEKLNHDLYWQITLDAHVGNIMLEKANCIVDSGTSAITVPTDFLNKMLQNLDVIKVPFLPFYVTLCNNSKLPTFEFTSENGKYTLEPEYYLQHIEDVGPGLCMLNIIGLDFPVPTFILGDPFMRKYFTVFDYDNHSVGIALAKKNL
Receptor file (based on 2R9B) :2R9B_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :2R9B
Information :PDB HYDROLASE 12-SEP-07 XXXX

Ligand:

Ligand pdb file :2R9B_CHAIN_D_4.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :CHAIN_D_4
Ligand Type:polymer
Ligand Weight:966.208
Ligand Info:peptide-based inhibitor
Cofactor(s):
2R9B/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 2R9B_CHAIN_D_4_Into_2R9B_CHAIN_A.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):0 [pKd]
Docking affinity (XScore Software):0 [pKd]
Docking affinity (DSX-Score Software):-3.84 [pKd]
Docking affinity (RFScore Software):- [pKd]
Docking affinity (Atome):-3.8 [pKd]

Useful files:

Alignment file with ligand : complex.pir