Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMFSLKALLPLALLLVSANQVAAKVHKAKIYKHELSDEMKEVTFEQHLAHLGQKYLTQFEKANPEVVFSREHPFFTEGGHDVPLTNYLNAQYYTDITLGTPPQNFKVILDTGSSNLWVPSNECG--SLACFLHSKYDHEASSSYKANGTEFAIQYGTGSLEGYISQDTLSIGDLTIPKQDFAEATSEPGLTFAFGKFDGILGLGYDTISVDKVVPPFYNAIQQDLLDEKRFAFYLGDTSKDTENGGEATFGGIDESKFKGDITWLPVRRKAYWEVKFEGIGLGDEYAEL-ESHGAAIDTGTSLITLPSGLAEMINAEIGAKKGWTGQYTLDCNTRDNLPDLIFNFNGYNFTIGPYDYTLEVS----GSCISAITPMDFPEPVGPLAIVGDAFLRKYYSIYDLGNNAVGLAKAI
3K1W Chain:A (6-340)----------------------------------------------------------------------------TTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVT-QMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYN-RDS---LGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLF-DYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
Receptor file (based on 3K1W) :3K1W_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3K1W
Information :PDB HYDROLASE 29-SEP-09 XXXX

Ligand:

Ligand pdb file :3K1W_FMT_A_4.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :FMT_A_4
Ligand Type:non-polymer
Ligand Weight:46.026
Ligand Info:FORMIC ACID
Cofactor(s):
3K1W/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3K1W_FMT_A_4_Into_3K1W_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):0.79 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):0 [pKa]
Docking affinity (XScore Software):-2.68 [pKa]
Docking affinity (DSX-Score Software):-3.49 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-3.1 [pKa]

Useful files:

Alignment file with ligand : complex.pir