Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMIVLGLETSCDETGLALYDSELGLRGQVLYSQIKLHAEYGGVVPELASRDHVRKLIPLMNQLLEQSGVKKQEIDAVAYTRGPGLMGALMTGALFGRTLAFSLNKPAIGVHHMEGHMLAPLLSSQPPEFPFVALLVSGGHTQLMVVHGIGQYELLGESIDDAAGEAFDKVAKMMNLPYPGGPNIAKLALSGDPLAFEFPRPMLHQ-GLDFSFSGLKTAVSVQLKKLNG-ENRDADIAASFQEAIVDTLVKKSVKALKQTGLKRLVIAGGVSANLRLREQLETSLARIKAQVYYAEPALCTDNGAMIAFAGYQRLKAGQHDGLAVTTTPRWPMTELTIPE
3ZEU Chain:B (1-334)MRVLGIETSCDETGIAIYDDKKGLLANQLYSQVKLHADYGGVVPELASRDHVRKTVPLIQAALKEAGLTASDIDAVAYTAGPGLVGALLVGATVGRSLAFAWNVPAIPVHHMEGHLLAPMLEDNPPEFPFVALLVSGGHTQLISVTGIGQYELLGESIDDAAGEAFDKTAKLLGLDYPGGPMLSKMASQGTAGRFVFPRPMTDRPGLDFSFSGLKTFAANTIRSNGGDEQTRADIARAFEDAVVDTLMIKCKRALESTGFKRLVMAGGVSANRTLRAKLAEMMQKRRGEVFYARPEFCTDNGAMIAYAGMVRFKAGVTADLGVTVRPRWPLAEL----
Receptor file (based on 3ZEU) :3ZEU_CHAIN_B.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3ZEU
Information :PDB HYDROLASE 07-DEC-12 XXXX

Ligand:

Ligand pdb file :3ZEU_AGS_B_10.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :AGS_B_10
Ligand Type:non-polymer
Ligand Weight:523.244
Ligand Info:PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER
Cofactor(s):
3ZEU/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3ZEU_AGS_B_10_Into_3ZEU_CHAIN_B.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):6.17 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):7.74 [pKd]
Docking affinity (XScore Software):10.45 [pKd]
Docking affinity (DSX-Score Software):8.12 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):8.1 [pKd]

Useful files:

Alignment file with ligand : complex.pir