Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMTLSILVAHDLQRVIGFENQLPWHLPNDLKHVKKLSTGHTLVMGRKTFESIGKPLPNRRNVVLTSDTSFNVEGVDVIHSIEDIYQLPGHVFIFGGQTLFEEMIDKVDDMYITVIEGKFRGDTFFPPYTFEDWEVASSVEGKLDEKNTIPHTFLHLIRKK
2W9S Chain:E (2-158)-TLSIIVAHDKQRVIGYQNQLPWHLPNDLKHIKQLTTGNTLVMARKTFESIGKPLPNRRNVVLTNQASFHHEGVDVINSLDEIKELSGHVFIFGGQTLYEAMIDQVDDMYITVIDGKFQGDTFFPPYTFEDWEVESSVEGQLDEKNTIPHTFLHLVRR-
Receptor file (based on 2W9S) :2W9S_CHAIN_E.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :2W9S
Information :PDB OXIDOREDUCTASE 28-JAN-09 XXXX

Ligand:

Ligand pdb file :2W9S_TOP_E_19.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :TOP_E_19
Ligand Type:non-polymer
Ligand Weight:290.321
Ligand Info:TRIMETHOPRIM
Cofactor(s):
2W9S/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 2W9S_TOP_E_19_Into_2W9S_CHAIN_E.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-4.08 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-2.33 [pKa]
Docking affinity (XScore Software):-7.39 [pKa]
Docking affinity (DSX-Score Software):-5.90 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-4.9 [pKa]

Useful files:

Alignment file with ligand : complex.pir