Protein/Ligand Complex result page :


Receptor Model:

Query sequenceSSNDNIELVDFQNIMFYGDAEVGDNQQPFTFILDTGSANLWVPSVKCTTAGCLTKHLYDSSKSRTYEKDGTKVEMNYVSGTVSGFFSKDLVTVGNLSLPYKFIEVIDTNGFEPTYTASTFDGILGLGWKDLSIGSVDPIVVELKNQNKIENALFTFYLPVHDKHTGFLTIGGIEERFYEGPLTYEKLNHDLYWQITLDAHVGNIMLEKANCIVDSGTSAITVPTDFLNKMLQNLDVIKVPFLPFYVTLCNNSKLPTFEFTSENGKYTLEPEYYLQHIEDVGPGLCMLNIIGLDFPVPTFILGDPFMRKYFTVFDYDNHSVGIALAKKNL
1LS5 Chain:A (1-326)SENDSIELDDVANLMFYGEGQIGTNKQPFMFIFDTGSANLWVPSVNCDSIGCSTKHLYDASASKSYEKDGTKVEISYGSGTVRGYFSKDVISLGDLSLPYKFIEVTDADDLEPIYSGSEFDGILGLGWKDLSIGSIDPVVVELKKQNKIDNALFTFYLPVHDKHVGYLTIGGIESDFYEGPLTYEKLNHDLYWQIDLDIHFGKYVMQKANAVVDSGTSTITAPTSFLNKFFRDMNVIKVPFLPLYVTTCDNDDLPTLEFHSRNNKYTLEPEFYMDPLSDIDPALCMLYILPVDIDDNTFILGDPFMRKYFTVFDYEKESVGFAVAK---
Receptor file (based on 1LS5) :1LS5_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :1LS5
Information :PDB HYDROLASE 16-MAY-02 XXXX

Ligand:

Ligand pdb file :1LS5_IHN_C_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :IHN_C_3
Ligand Type:non-polymer
Ligand Weight:685.900
Ligand Info:3-HYDROXY-4-ISOBUTYL-4-[AMINOCARBONYLETHYL(AMINO CARBONYL-2-HYDROXY-5-METHYLHEXYL)TRI(AMINOCARBONYL ISOBUTYL)]BUTANOIC ACID
Cofactor(s):
1LS5/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 1LS5_IHN_C_3_Into_1LS5_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-0.33 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-6.03 [pKa]
Docking affinity (XScore Software):-7.93 [pKa]
Docking affinity (DSX-Score Software):-7.61 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-5.5 [pKa]

Useful files:

Alignment file with ligand : complex.pir