Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMSVHIEAKEGEIADKILLPGDPLRAKYIAETFLEDPVCYNQVRGMLGFTGKYKGERISVQGTGMGMPSATIYAHELIQSYGVKKLIRVGTCGALSKDVHVRDLVLAQGAATSSSMIEKNFQAFHFPPISDFNLLLKAYEIAKEKGYTVHVGNVLSEDSFYKDDLTETFQLAE-LGVLGVEMEAAALYYLGAKYHVQTLSLMTVSDHLITGEETTAAERQSTFNEMIEVGLETAIAE
1PR2 Chain:B (5-234)---HINAEMGDFADVVLMPGDPLRAKYIAETFLEDAREVNNVRGMLGFTGTYKGRKISVMGHGMGIPSCSIYTKELITDFGVKKIIRVGSCGAVLPHVKLRDVVIGMGACTDSKVNRIRFKDHDFAAIADFDMVRNAVDAAKALGIDARVGNLFSADLFYSPD-GEMFDVMEKYGILGVEMEAAGIYGVAAEFGAKALTICTVSDHIRTHEQTTAAERQTTFNDMIKIALESVL--
Receptor file (based on 1PR2) :1PR2_CHAIN_B.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :1PR2
Information :PDB TRANSFERASE 19-JUN-03 XXXX

Ligand:

Ligand pdb file :1PR2_MDR_O_15.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :MDR_O_15
Ligand Type:non-polymer
Ligand Weight:250.257
Ligand Info:9-(2-DEOXY-BETA-D-RIBOFURANOSYL)-6-METHYLPURINE
Cofactor(s):
1PR2/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 1PR2_MDR_O_15_Into_1PR2_CHAIN_B.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):3.34 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):3.89 [pKd]
Docking affinity (XScore Software):6.94 [pKd]
Docking affinity (DSX-Score Software):6.13 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):5.1 [pKd]

Useful files:

Alignment file with ligand : complex.pir