Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMPQSIIEGAFALAKKVNNEYNDSSIQVLEGLEAVRKRPGMYIGSTDS-RGLHHLVYEIVDNAVDEALSGYGSEIDVTIHEDNSITVADSGRGMPVGMHAS-GIPTVEVIFTVLHAGGKFGQGGYKTSGGLHGVGASVVNALSKWLIVTIVRDGVEYQQKFKNGGKPDGTLKKIGKTKKANGTTVHFLPD-DTIFSTTKFSYEILAERLRESAFLLKGVKISLSDLR-GEEPVKEIFHYEEGIKEFVDYLNEEKDTLTP-VVYFSGEKEGIEVEVAYQYNDGYSENVLSFVNNVRTKDGGTHEAGMKAAMTKSYNEYARKVGLLKERDKNLEGSDFREGLAAVLSIRVPENLLQFEGQTKEKLGTPVARTVVDNVISEQMGFYLQENSEMSQMLVRKAIKAREAREAARKAREESRNGKKRKKGESLLSGKLTPAQSRNPKKNELYLVEGDSAGGSAKQGRDRKFQAILPLRGKVINTEKAKMQDILKNEEINTMIYTIGAGVGPEFSIEDCNYDKVIIMTDADTDGAHIQVLLLTFFYRYMKPLIEAGKVYIALPPLYKVSKGQGKKQVIEYAWTDDELAAMIKKVGKGYMLQRYKGLGEMNAEQLWETTMDPTSRTLIRVRIDDAAQAERRVTTLMGDKVEPRRKWIENHVQFTLEEDGSILDKKEDTEISPSVSNDLLDEERADKNENNQLFEVE
4PRX Chain:A (16-382)------------------------IKVLKGLDAVRKRPGMYIGDTDDGTGLHHMVFEVVDNAIDEALAGHCKEIIVTIHADNSVSVQDDGRGIPTGIHPEEGVSAAEVIMTVLHAGGKFDDNSYKVSGGLHGVGVSVVNALSQKLELVIQREGKIHRQIYEHG-VPQAPLAVTGETEKT-GTMVRFWPSLETFTNVTEFEYEILAKRLRELSFLNSGVSIRLRDKRDGKE---DHFHYEGGIKAFVEYLNKNKTPIHPNIFYFSTEKDGIGVEVALQWNDGFQENIYCFTNNIPQRDGGTHLAGFRAAMTRTLNAYMDKEGYS-----------AREGLIAVVSVKVPDP--KFSSQTKDKLVSSEVKSAVEQQMNELLAEYLLENPTDAKIVVGKII-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
Receptor file (based on 4PRX) :4PRX_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4PRX
Information :PDB ISOMERASE 06-MAR-14 XXXX

Ligand:

Ligand pdb file :4PRX_ADP_A_2.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :ADP_A_2
Ligand Type:non-polymer
Ligand Weight:427.203
Ligand Info:ADENOSINE-5'-DIPHOSPHATE
Cofactor(s):
4PRX/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4PRX_ADP_A_2_Into_4PRX_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):4.60 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):8.68 [pKd]
Docking affinity (XScore Software):11.07 [pKd]
Docking affinity (DSX-Score Software):6.87 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):7.8 [pKd]

Useful files:

Alignment file with ligand : complex.pir