Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMNEKIIEIKHLRKSFGENEVLKDISVTVNKGEVVTIIGSSGSGKSTFLRCINLLEKPTGGEIIYNGENVLAPKYNLPKYRTNLGMVFQSFNLFNNMNVLENCMSGQTTVLKRDKETAKKVAIENLEKVGMDRYIEAKPAQLSGGQKQRVAIARALSMNPDVLLFDEPTSALDPEMVGEVLNTIKDLAHTGLTMLIVTHEMEFAKDVSDRVIFMDKGVIAEEGTPEDIFVHPKEERTKEFLSRILNA
3C4J Chain:B (23-263)---QMIDVHQLKKSFGSLEVLKGINVHIREGEVVVVIGPSGSGKSTFLRCLNLLEDFDEGEIIIDGINLKAKDTNLNKVREEVGMVFQRFNLFPHMTVLNNITLAPMKVRKWPREKAEAKAMELLDKVGLKDKAHAYPDSLSGGQAQRVAIARALAMEPKIMLFDEPTSALDPEMVGEVLSVMKQLANEGMTMVVVTHEMGFAREVGDRVLFMDGGYIIEEGKPEDLFDRPQHERTKAFLSKVF--
Receptor file (based on 3C4J) :3C4J_CHAIN_B.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3C4J
Information :PDB HYDROLASE 30-JAN-08 XXXX

Ligand:

Ligand pdb file :3C4J_AGS_B_6.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :AGS_B_6
Ligand Type:non-polymer
Ligand Weight:523.244
Ligand Info:PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER
Cofactor(s):
3C4J/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3C4J_AGS_B_6_Into_3C4J_CHAIN_B.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):1.12 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):4.94 [pKd]
Docking affinity (XScore Software):8.79 [pKd]
Docking affinity (DSX-Score Software):5.49 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):5.1 [pKd]

Useful files:

Alignment file with ligand : complex.pir