Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMNEKIIEIKHLRKSFGENEVLKDISVTVNKGEVVTIIGSSGSGKSTFLRCINLLEKPTGGEIIYNGENVLAPKYNLPKYRTNLGMVFQSFNLFNNMNVLENCMSGQTTVLKRDKETAKKVAIENLEKVGMDRYIEAKPAQLSGGQKQRVAIARALSMNPDVLLFDEPTSALDPEMVGEVLNTIKDLAHTGLTMLIVTHEMEFAKDVSDRVIFMDKGVIAEEGTPEDIFVHPKEERTKEFLSRILNA
2Q0H Chain:A (23-263)---QMIDVHQLKKSFGSLEVLKGINVHIREGEVVVVIGPSGSGKSTFLRCLNLLEDFDEGEIIIDGINLKAKDTNLNKVREEVGMVFQRFNLFPHMTVLNNITLAPMKVRKWPREKAEAKAMELLDKVGLKDKAHAYPDSLSGGQAQRVAIARALAMEPKIMLFDEPTSALDPEMVGEVLSVMKQLANEGMTMVVVTHEMGFAREVGDRVLFMDGGYIIEEGKPEDLFDRPQHERTKAFLSKVF--
Receptor file (based on 2Q0H) :2Q0H_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :2Q0H
Information :PDB HYDROLASE 22-MAY-07 XXXX

Ligand:

Ligand pdb file :2Q0H_ADP_A_5.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :ADP_A_5
Ligand Type:non-polymer
Ligand Weight:427.203
Ligand Info:ADENOSINE-5'-DIPHOSPHATE
Cofactor(s):
2Q0H/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 2Q0H_ADP_A_5_Into_2Q0H_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):2.01 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):4.74 [pKd]
Docking affinity (XScore Software):9.55 [pKd]
Docking affinity (DSX-Score Software):5.68 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):5.5 [pKd]

Useful files:

Alignment file with ligand : complex.pir