Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMDTQHSALNARKQQATPRGVGVMCQWYAEKAENATIWDKEGNQFIDFAGGIAVLNTGHRHPKVIAAVTEQLTKFTHTAYQVTPYESYVALAERINERAPIAGPAKAAFFTTGAEAVENAVKIARCYTG-RHG-----IITFGNGFHGRSFMTMAMTGKTAPYKRDFGVMPAGVFHARYPVPAKGISVDAAIESVEDIFSEDIAPHDVAVIVLEPVQGEGGFNVVPAEFLKRLRAICDKHGILLVADEVQSGFARTGKLFAMNHYETKADLITMAKSLGGGFPISGVVGRAEVMDAPNPGGLGGTYAGSPIAVAAAHAVIDAIEEENLCDRANELGAELVATLKDIQQATGDVVTDIRALGSMVAVELETAEQAKVVQN-YA-MENGLLLLTCGKYGNVIRFLYPLTIPAEQFRQGLDILKQGFATLKAGSAKAMEQSA
4JEW Chain:A (45-413)-----------------------------KGKGSRVWDQQGKEYIDFAGGIAVTALGHCHPALVEALKSQGETLWHTS-NVFTNEPALRLGRKLID-ATFA--ERVLFMNSGTEANETAFKLARHYACVRHSPFKTKIIAFHNAFHGRSLFTVSVGGQPK-YSDGFGPKPADIIH----VPFNDLH---AVKAVMD-------DHTCAVVV-EPIQGEGGVQAATPEFLKGLRDLCDEHQALLVFDEVQCGMGRTGDLFAYMHYGVTPDILTSAKALGGGFPVSAMLTTQEIASAF-----GSTYGGNPLACAVAGATFDIINTPEVLQGIHTKRQQFVQHLQAIDEQF-DIFSDIRGMGLLIGAELKPKYKGRARDFLYAGAEAGVMVLNAG--ADVMRFAPSLVVEEADIHEGMQRFAQ-----------------
Receptor file (based on 4JEW) :4JEW_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4JEW
Information :PDB TRANSFERASE 27-FEB-13 XXXX

Ligand:

Ligand pdb file :4JEW_P00_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :P00_A_3
Ligand Type:non-polymer
Ligand Weight:363.263
Ligand Info:(2S)-2-AZANYL-4-[(E)-[2-METHYL-3-OXIDANYL-5-(PHOSPHONOOXYMETHYL)PYRIDIN-4-YL]METHYLIDENEAMINO]OXY-BUTANOIC ACID
Cofactor(s):
4JEW/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4JEW_P00_A_3_Into_4JEW_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):5.65 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):8.89 [pKd]
Docking affinity (XScore Software):4.75 [pKd]
Docking affinity (DSX-Score Software):6.18 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):6.4 [pKd]

Useful files:

Alignment file with ligand : complex.pir