Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMNEKIIEIKHLRKSFGENEVLKDISVTVNKGEVVTIIGSSGSGKSTFLRCINLLEKPTGGEIIYNGENVLAPKYNLPKYRTNLGMVFQSFNLFNNMNVLENCMSGQTTVLKRDKETAKKVAIENLEKVGMDRYIEAKPAQLSGGQKQRVAIARALSMNPDVLLFDEPTSALDPEMVGEVLNTIKDLAHTGLTMLIVTHEMEFAKDVSDRVIFMDKGVIAEEGTPEDIFVHPKEERTKEFLSRILNA
4YMV Chain:A (1-240)----MIFVNDVYKNFGSLEVLKGVTLKVNKGEVVVIIGPSGSGKSTLLRCINLLEEPTKGEVFIDGVKINNGKVNINKVRQKVGMVFQHFNLFPHLTAIENITLAPVKVKKMNKKEAEELAVDLLAKVGLLDKKDQYPIKLSGGQKQRLAIARALAMQPEVMLFDEPTSALDPEMVKEVLNVMKQLANEGMTMVVVTHEMGFAREVGDRVIFMDDGVIVEEGTPEEIFYRAKNERTREFLSKIL--
Receptor file (based on 4YMV) :4YMV_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4YMV
Information :PDB PROTEIN BINDING/TRANSPORT PROTEIN 07-MAR-15 XXXX

Ligand:

Ligand pdb file :4YMV_ATP_A_6.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :ATP_A_6
Ligand Type:non-polymer
Ligand Weight:507.181
Ligand Info:ADENOSINE-5'-TRIPHOSPHATE
Cofactor(s):
4YMV/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4YMV_ATP_A_6_Into_4YMV_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):0.57 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):4.86 [pKd]
Docking affinity (XScore Software):10.41 [pKd]
Docking affinity (DSX-Score Software):5.19 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):5.3 [pKd]

Useful files:

Alignment file with ligand : complex.pir