Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMRASTVTIKTEQDLEKLRVSGRLAAQVLEMIGEYVKPGVTTEYLDNICNDYIVNTLKVIPANVGYHGFTKTICISVNEVVCHGIPSQNKILKDGDIINIDVAIIKDGYFGDTSRMYYVGNVNPHAKKLVETTYEAMVAGIHAVKPGATLGDIGYAIQSVAHREGYSIVREYCGHGIGKVYHEQPNILHYGQRGQGLVLKKGMVFTIEPMVNAGKPQVKELNDGWTVITQDHSLSAQWEHMVAVTDTGFELLTPWPEGVGNYPEI
4FLK Chain:A (47-293)---SQIKLLSSEDIEGMRLVCRLAREVLDVAAGMIKPGVTTEEIDHAVHLACI-ARNCYPSPLNYYNFPKSCCTSVNEVICHGIPDR-RPLQEGDIVNVDITLYRNGYHGDLNETFFVGEVDDGARKLVQTTYECLMQAIDAVKPGVRYRELGNIIQKHAQANGFSVVRSYCGHGIHKLFHTAPNVPHYAKNKAVGVMKSGHVFTIEPMICEGGWQDETWPDGWTAVTRDGKRSAQFEHTLLVTDTGCEILT------------
Receptor file (based on 4FLK) :4FLK_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4FLK
Information :PDB HYDROLASE/HYDROLASE INHIBITOR 14-JUN-12 XXXX

Ligand:

Ligand pdb file :4FLK_Y10_A_4.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :Y10_A_4
Ligand Type:non-polymer
Ligand Weight:377.480
Ligand Info:(E,2R,3R,4S,5R)-N-(2,3-DIHYDRO-1H-INDEN-2-YL)-2-METHOXY-8,8-DIMETHYL-3,4,5-TRIS(OXIDANYL)NON-6-ENAMIDE
Cofactor(s):
4FLK/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4FLK_Y10_A_4_Into_4FLK_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):3.74 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):4.98 [pKd]
Docking affinity (XScore Software):7.98 [pKd]
Docking affinity (DSX-Score Software):6.57 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):5.8 [pKd]

Useful files:

Alignment file with ligand : complex.pir