Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMKVAIVHNKEAKTIEVTERLNALLEQAGIQRDDHEPELVISVGGDGTLLSAFHHYSHCLNDVRFLGVHTGHLGFYTDWRDYELEELVDSLRTNREQSVSYPLLDVRISYLDETPDQHFLALNESTIKRANRTMVADVYIKNELFESFRGDGLTISTPTGSTAYNKSVGGAVIHPSINAFQLAEIASLNNRVFRTLGSPIVIAHDEWLEIKLENTEDYLVTVDQLNVAKANIRSIYYRIAEERIHFASYRHMHFWHRVKDAFISED
3V8P Chain:A (1-264)MKYMITSKGDEKSDLLRLNMIAGFGEYDMEYDDVEPEIVISIGGDGTFLSAFHQYEERLDEIAFIGIHTGHLGFYADWRPAEADKLVKLLAKGEYQKVSYPLLKTTVKY----KEATYLALNESTVKSSGGPFVVDVVINDIHFERFRGDGLCMSTPSGTTAYNKSLGGALMHPSIEAMQLTEMASINNRVYRTIGSPLVFPKHHVVSLQPVNDKDFQISVDHLSILHRDVQEIRYEVSAKKIHFARFRSFPFWRRVHDSFIED-
Receptor file (based on 3V8P) :3V8P_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3V8P
Information :PDB TRANSFERASE/TRANSFERASE INHIBITOR 23-DEC-11 XXXX

Ligand:

Ligand pdb file :3V8P_ZNB_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :ZNB_A_3
Ligand Type:non-polymer
Ligand Weight:710.501
Ligand Info:2-[6-AZANYL-9-[(2R,3R,4S,5R)-5-[[(AZANYLIDENE-$L^{4}-AZANYLIDENE)AMINO]METHYL]-3,4-BIS(OXIDANYL)OXOLAN-2-YL]PURIN-8-YL]SULFANYL-N-[[(2R,3S,4R,5R)-5-(6-AZANYL-8-BROMANYL-PURIN-9-YL)-3,4-BIS(OXIDANYL)OXOLAN-2-YL]METHYL]ETHANAMIDE
Cofactor(s):
3V8P/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3V8P_ZNB_A_3_Into_3V8P_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):4.68 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):6.60 [pKd]
Docking affinity (XScore Software):13.45 [pKd]
Docking affinity (DSX-Score Software):7.02 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):7.9 [pKd]

Useful files:

Alignment file with ligand : complex.pir