Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMSKSIEKFPKELVSPIAQLHSLVEKNSKLHIKELFAAEQDRFQNYSVKFDQLVFDYSKHRITKSVLEQLFALAKTKQLTHWIERLFSQDKVNCTEQRAAMHWALRLPSEYSKFP------ELTKQVHTQLQRMYVLVEKIHAGQYRGATGEVIQDVVNIGVGGSDLGPQMVTHALCDFKVKTAKPLNVHFVSTMDGSQLSDLLHQLRPETTLFIISSKSFGTIDTLSNAQTVRQWLEKALGKHDRVVKSHFIGVSTKAEKMTEWGIAPENQLLLWDWVGGRYSLWSCIGFPIALTIGIDGFQQLLAGAHAVDEHFQNTNFEQNIPVLMALLGIWNNNFLNIQTHAVLPYDGRLKYFAAYLQQLEMESNGKSVQRDGQKVELDTCPIVWGEVGPNAQHAFYQLLHQGTQAVSCDFIAPIQRYNADHFTYVENAEALIEQHHLALSNCLAQSRLLAFG-------NEALDSA----ELKNLPIYKQYEGNQPSSTLLLKELNPYSLGMLIALYEHKVFVQSVIWNINPFDQWGVEKGKQIADQLLPILNGAQND-LSALDASTRGLIKILLGKVDG
3Q88 Chain:A (15-537)------------------------KEQNINLKNEFDKDDKRVEKFSLKHQNIYFDYSKNLINDYILKSLLESAEKSSLKDKIKQMFNGAKINSTEHRAVLHTALR---DLSSTPLIVDGQDIRQEVTKEKQRVKELVEKVVSGRWRGFSGKKITDIVNIGIGGSDLGPKMVVRALQPYH---CTDLKVHFVSNVDADSLLQALHVVDPETTLLIIASKSFSTEETLLNSISAREWLLDHY-EDEKAVANHFVAISSKLDKVKEFGIDLEHCYKMWDWVGGRYSLWSSIGMSIAFAIGYDNFEKLLAGAYSVDKHFKETEFSKNIPVIMALLASYYSCTYNSQSQALLPYDERLCYFVDYLQQADMESNGKSVNIAGETVNYQTGVVLWGGVGTNGQHAFHQLLHQGNIFIPVDFIAIA----TSHHNYDNHQQAL-------LANCFAQSQALMFGQSYDMVYNELLKSGLNETQAKELAAHKVIPGNRPSTTILLDELSPYSLGALIALYEHKIFVQGVLWDINSYDQWGVELGKKLGKNILKAMNDDSSDEYQNLDDSTRQLI---------
Receptor file (based on 3Q88) :3Q88_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3Q88
Information :PDB ISOMERASE 06-JAN-11 XXXX

Ligand:

Ligand pdb file :3Q88_RI2_A_2.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :RI2_A_2
Ligand Type:non-polymer
Ligand Weight:310.091
Ligand Info:1,5-DI-O-PHOSPHONO-ALPHA-D-RIBOFURANOSE
Cofactor(s):
3Q88/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3Q88_RI2_A_2_Into_3Q88_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):1.97 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):5.25 [pKd]
Docking affinity (XScore Software):6.06 [pKd]
Docking affinity (DSX-Score Software):5.38 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):4.7 [pKd]

Useful files:

Alignment file with ligand : complex.pir