Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMDTQHSALNARKQQATPRGVGVMCQWYAEKAENATIWDKEGNQFIDFAGGIAVLNTGHRHPKVIAAVTEQLTKFTHTAYQVTPYESYVALAERINERAPIAGPAKAAFFTTGAEAVENAVKIARCYTG-RHG-----IITFGNGFHGRSFMTMAMTGKTAPYKRDFGVMPAGVFHARYPVPAKGISVDAAIESVEDIFSEDIAPHDVAVIVLEPVQGEGGFNVVPAEFLKRLRAICDKHGILLVADEVQSGFARTGKLFAMNHYETKADLITMAKSLGGGFPISGVVGRAEVMDAPNPGGLGGTYAGSPIAVAAAHAVIDAIEEENLCDRANELGAELVATLKDIQQATGDVVTDIRALGSMVAVELETAEQAKVVQN-YA-MENGLLLLTCGKYGNVIRFLYPLTIPAEQFRQGLDILKQGFATLKAGSAKAMEQSA
2PB2 Chain:A (45-413)-----------------------------KGKGSRVWDQQGKEYIDFAGGIAVTALGHCHPALVEALKSQGETLWHTS-NVFTNEPALRLGRKLID-ATFA--ERVLFMNSGTEANETAFKLARHYACVRHSPFKTKIIAFHNAFHGRSLFTVSVGGQPK-YSDGFGPKPADIIH----VPFNDLH---AVKAVMD-------DHTCAVVV-EPIQGEGGVQAATPEFLKGLRDLCDEHQALLVFDEVQCGMGRTGDLFAYMHYGVTPDILTSAKALGGGFPVSAMLTTQEIASAF----HGSTYGGNPLACAVAGAAFDIINTPEVLQGIHTKRQQFVQHLQAIDEQF-DIFSDIRGMGLLIGAELKPKYKGRARDFLYAGAEAGVMVLNAG--ADVMRFAPSLVVEEADIHEGMQRFAQ-----------------
Receptor file (based on 2PB2) :2PB2_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :2PB2
Information :PDB TRANSFERASE 28-MAR-07 XXXX

Ligand:

Ligand pdb file :2PB2_PLP_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :PLP_A_3
Ligand Type:non-polymer
Ligand Weight:247.144
Ligand Info:PYRIDOXAL-5'-PHOSPHATE
Cofactor(s):
2PB2/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 2PB2_PLP_A_3_Into_2PB2_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):2.64 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):4.26 [pKd]
Docking affinity (XScore Software):4.78 [pKd]
Docking affinity (DSX-Score Software):5.22 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):4.2 [pKd]

Useful files:

Alignment file with ligand : complex.pir