Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMNEKIIEIKHLRKSFGENEVLKDISVTVNKGEVVTIIGSSGSGKSTFLRCINLLEKPTGGEIIYNGENVLAPKYNLPKYRTNLGMVFQSFNLFNNMNVLENCMSGQTTVLKRDKETAKKVAIENLEKVGMDRYIEAKPAQLSGGQKQRVAIARALSMNPDVLLFDEPTSALDPEMVGEVLNTIKDLAHTGLTMLIVTHEMEFAKDVSDRVIFMDKGVIAEEGTPEDIFVHPKEERTKEFLSRILNA
3C41 Chain:J (2-242)---QMIDVHQLKKSFGSLEVLKGINVHIREGEVVVVIGPSGSGKSTFLRCLNLLEDFDEGEIIIDGINLKAKDTNLNKVREEVGMVFQRFNLFPHMTVLNNITLAPMKVRKWPREKAEAKAMELLDKVGLKDKAHAYPDSLSGGQAQRVAIARALAMEPKIMLFDEPTSALDPEMVGEVLSVMKQLANEGMTMVVVTHEMGFAREVGDRVLFMDGGYIIEEGKPEDLFDRPQHERTKAFLSKVF--
Receptor file (based on 3C41) :3C41_CHAIN_J.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3C41
Information :PDB HYDROLASE 29-JAN-08 XXXX

Ligand:

Ligand pdb file :3C41_ANP_J_5.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :ANP_J_5
Ligand Type:non-polymer
Ligand Weight:506.199
Ligand Info:PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
Cofactor(s):
3C41/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3C41_ANP_J_5_Into_3C41_CHAIN_J.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):2.57 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):7.38 [pKd]
Docking affinity (XScore Software):9.52 [pKd]
Docking affinity (DSX-Score Software):5.49 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):6.2 [pKd]

Useful files:

Alignment file with ligand : complex.pir