Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMGKNEARRSALAPDHGTVVCDPLRRLNRMHATPEESIRIVAAQKKKAQDEYGAASITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGYATTVNVVLLEDGGVEVADDGRGIPVATHAS-GIPTVDVVMTQLHAGGKFDSDAYAISGGLHGVGVSVVNALSTRLEVEIKRDGYEWSQVYE---KSEPLGLKQGAPTKKTGSTVRFWADPAVFETTEYDFETVARRLQEMAFLNKGLTINLTDERVTQDEVVDEVVSDVAEAPKSASERAAESTAPHKVKSRTFHYPGGLVDFVKH-INRTKNAIHSSIVDFSGKGTGHEVEIAMQWNAGYSESV-HTFANTINTHEGGTHEEGFRSALTSVVNKYAKDRKLLKDKDPNLTGDDIREGLAAVISVKVSEPQFEGQTKTKLGNTEVKSFVQKVCNEQLTHWFEANPTDAKVVVNKAVSSAQARIAARKARELVRRKSATDIGGLPGKLADCRSTDPRKSELYVVEGDSAGGSAKSGRDSMFQAILPLRGKIINVEKARIDRVLKNTEVQAIITALGTGIHDEFDIGKLRYHKIVLMADADVDGQHISTLLLTLLFRFMRPLIENGHVFLAQPPLYKLKWQRSDPEFAYSDRERDGLLEAGLKAGKKINKEDGIQRYKGLGEMDAKELWETTMDPSVRVLRQVTLDDAAAADELFSILMGEDVDARRSFITRNAKDVRFLDV
4HXZ Chain:A (8-381)------------------------------------------------------SIEVLTGLDPVKKRPGMY---TNIENPNHLIQEIIDNSVDEVLAGFASKINITLYEDNSIEVADDGRGMPVDIHPEHKMSGIELIMTKLHSGGKFS----------HGVGVSVVNALSTRLEAEIKRDGNVYHIVFEDGFKTKDLEIIDNVGKKNTGTKIRFWPNKKYFDDIKVNFKALKNLLEAKAILCKALTIKYSNEI--------------------------------KKEKLTWHFETGLKGYLDHKLEAETLPAEPFIIDNFSNGDSY-LDAVFCWCEDPSESIKNSYVNLIPTPQDGTHVTGLKNGIYDAIKAYI-EKNSLSVKNIKITANDSFAQLNYVISVKITNPQFAGQTKEKLSNKDVTNFVATAVKDLLTIWLNQNPDEARQIVENISKVAQKRINA---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
Receptor file (based on 4HXZ) :4HXZ_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4HXZ
Information :PDB ISOMERASE/ISOMERASE INHIBITOR 12-NOV-12 XXXX

Ligand:

Ligand pdb file :4HXZ_19Y_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :19Y_A_3
Ligand Type:non-polymer
Ligand Weight:314.361
Ligand Info:6-ETHYL-4-METHOXY-2-(PYRIDIN-3-YLSULFANYL)-7H-PYRROLO[2,3-D]PYRIMIDINE-5-CARBALDEHYDE
Cofactor(s):
4HXZ/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4HXZ_19Y_A_3_Into_4HXZ_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-3.40 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-4.83 [pKa]
Docking affinity (XScore Software):-5.84 [pKa]
Docking affinity (DSX-Score Software):-6.11 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-5.0 [pKa]

Useful files:

Alignment file with ligand : complex.pir