Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMRASTVTIKTEQDLEKLRVSGRLAAQVLEMIGEYVKPGVTTEYLDNICNDYIVNTLKVIPANVGYHGFTKTICISVNEVVCHGIPSQNKILKDGDIINIDVAIIKDGYFGDTSRMYYVGNVNPHAKKLVETTYEAMVAGIHAVKPGATLGDIGYAIQSVAHREGYSIVREYCGHGIGKVYHEQPNILHYGQRGQGLVLKKGMVFTIEPMVNAGKPQVKELNDGWTVITQDHSLSAQWEHMVAVTDTGFELLTPWPEGVGNYPEI
2GU6 Chain:A (3-248)------SIKTPEDIEKMRVAGRLAAEVLEMIEPYVKPGVSTGELDRICNDYIVNEQHAVSACLGYHGYPKSVCISINEVVCHGIPDDAKLLKDGDIVNIDVTVIKDGFHGDTSKMFIVGKPTIMGERLCRITQESLYLALRMVKPGINLREIGAAIQKFVEAEGFSVVREYCGHGIGRGFHEEPQVLHYDSRETNVVLKPGMTFTIEPMVNAGKKEIRTMKDGWTVKTKDRSLSAQYEHTIVVTDNGCEILT------------
Receptor file (based on 2GU6) :2GU6_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :2GU6
Information :PDB HYDROLASE 28-APR-06 XXXX

Ligand:

Ligand pdb file :2GU6_NLP_A_9.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :NLP_A_9
Ligand Type:non-polymer
Ligand Weight:167.144
Ligand Info:(1-AMINO-PENTYL)-PHOSPHONIC ACID
Cofactor(s):
2GU6/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 2GU6_NLP_A_9_Into_2GU6_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):0 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):0 [pKd]
Docking affinity (XScore Software):5.52 [pKd]
Docking affinity (DSX-Score Software):4.04 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):4.8 [pKd]

Useful files:

Alignment file with ligand : complex.pir