Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMSGSTITPWVVGNWKMNPMRANANQLIEEFKQLLQQNQIADENCHVGVAP---VSIALTTVQAQLQDAARTVYTVAQDVSRVAGTGAYTGEVSAELLKDSQINFVLVGHSERRDIFGDNVEILKAKLQNALNAGMTVIYCVGESLEQREQGQAEQVVLQQICDIAPVVTAEQWQNQVVIAYEPIWAIGTGKTASPQDAQAMHAKIREGL-CQLTPA-GSNIAILYGGSVKAENAVELAACPDINGALVGGASLNAASFYQIVQAFAQSK
1TPW Chain:B (6-245)--------FVGGNWKMNGDKKSLGELI----HTLNGAKLSADTEVVCGAPSIYLDFARQKLDAKIGVAAQNCYKVPK--------GAFTGEISPAMIKDIGAAWVILGHPERRHVFGESDELIGQKVAHALAEGLGVIACIGEKLDEREAGITEKVVFEQTKAIADNV--KDW-SKVVLAYEPVWAIGTGKTATPQQAQEVHEKLRGWLKTHVSDAVAQSTRIIYGGSVTGGNCKELASQHDVDGFLVGGASLK-PEFVDIINA-----
Receptor file (based on 1TPW) :1TPW_CHAIN_B.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :1TPW
Information :PDB ISOMERASE(INTRAMOLECULAR OXIDOREDUCTASE)07-NOV-94 XXXX

Ligand:

Ligand pdb file :1TPW_PGH_B_4.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :PGH_B_4
Ligand Type:non-polymer
Ligand Weight:171.046
Ligand Info:PHOSPHOGLYCOLOHYDROXAMIC ACID
Cofactor(s):
1TPW/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 1TPW_PGH_B_4_Into_1TPW_CHAIN_B.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):2.43 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):2.58 [pKd]
Docking affinity (XScore Software):5.87 [pKd]
Docking affinity (DSX-Score Software):5.05 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):4.0 [pKd]

Useful files:

Alignment file with ligand : complex.pir