Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMGKNEARRSALAPDHGTVVCDPLRRLNRMHATPEESIRIVAAQKKKAQDEYGAASITILEGLEAVRKRPGMYIGSTGE-RGLHHLIWEVVDNAVDEAMAGYATTVNVVLLEDGGVEVADDGRGIPVATHAS-GIPTVDVVMTQLHAGGKFDSDAYAISGGLHGVGVSVVNALSTRLEVEIKRDGYEWSQVYEKSEPLG-LKQGAPTKKTGSTVRFWADPAVF-ETTEYDFETVARRLQEMAFLNKGLTINLTDERVTQDEVVDEVVSDVAEAPKSASERAAESTAPHKVKSRTFHYPGGLVDFVKHINRTKNAIHSSIVDFSGKGTGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGFRSALTSVVNKYAKDRKLLKDKDPNLTGDDIREGLAAVISVKVSEPQFEGQTKTKLGNTEVKSFVQKVCNEQLTHWFEANPTDAKVVVNKAVSSAQARIAARKARELVRRKSATDIGGLPGKLADCRSTDPRKSELYVVEGDSAGGSAKSGRDSMFQAILPLRGKIINVEKARIDRVLKNTEVQAIITALGTGIHDEFDIGKLRYHKIVLMADADVDGQHISTLLLTLLFRFMRPLIENGHVFLAQPPLYKLKWQRSDPEFAYSDRERDGLLEAGLKAGKKINKEDGIQRYKGLGEMDAKELWETTMDPSVRVLRQVTLDDAAAADELFSILMGEDVDARRSFITRNAKDVRFLDV
4ZVI Chain:A (1-361)-------------------------------------------------------------LDAVRKRPGMYIGDTDDGTGLHHMVFEVVDNAIDEALAGHCKEIIVTIHADNSVSVQDDGRGIPTGIHPEEGVSAAEVIMTVL-------------------VGVSVVNALSQKLELVIQR-GKIHRQIYEHGVPQAPLAVTGETEKTGTMVRFWPSLETFTNVTEFEYEILAKRLRELSFLNSGVSIRLRDKRDGKED--------------------------------HFHYEGGIKAFVEYLNKNKTPIHPNIFYFSTEKDGIGVEVALQWNDGFQENIYCFTNNIPQRDGGTHLAGFRAAMTRTLNAYMDKEGYSKKAKVSATGDDAREGLIAVVSVKVPDPKFSSQTKDKLVSSEVKSAVEQQMNELLAEYLLENPTDAKIVVGKII------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
Receptor file (based on 4ZVI) :4ZVI_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4ZVI
Information :PDB ISOMERASE 18-MAY-15 XXXX

Ligand:

Ligand pdb file :4ZVI_4S4_A_2.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :4S4_A_2
Ligand Type:non-polymer
Ligand Weight:445.063
Ligand Info:N-(4-{[(4,5-dibromo-1H-pyrrol-2-yl)carbonyl]amino}benzoyl)glycine
Cofactor(s):
4ZVI/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4ZVI_4S4_A_2_Into_4ZVI_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-4.79 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-6.87 [pKa]
Docking affinity (XScore Software):-5.2 [pKa]
Docking affinity (DSX-Score Software):-5.99 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-5.7 [pKa]

Useful files:

Alignment file with ligand : complex.pir