Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMGKNEARRSALAPDHGTVVCDPLRRLNRMHATPEESIRIVAAQKKKAQDEYGAASITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGYATTVNVVLLEDGGVEVADDGRGIPVATHAS-GIPTVDVVMTQLHAGGKFDSDAYAISGGLHGVGVSVVNALSTRLEVEIKRDGYEWSQVYEKSEPLG-LKQGAPTKKTGSTVRFWADPAVFET-TEYDFETVARRLQEMAFLNKGLTINLTDERVTQDEVVDEVVSDVAEAPKSASERAAESTAPHKVKSRTFHYPGGLVDFVKHINRTKNAIHSSIVDFSGKGTGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGFRSALTSVVNKYAKDRKLLKDKDPNLTGDDIREGLAAVISVKVSEPQFEGQTKTKLGNTEVKSFVQKVCNEQLTHWFEANPTDAKVVVNKAVSSAQARIAARKARELVRRKSATDIGGLPGKLADCRSTDPRKSELYVVEGDSAGGSAKSGRDSMFQAILPLRGKIINVEKARIDRVLKNTEVQAIITALGTGIHDEFDIGKLRYHKIVLMADADVDGQHISTLLLTLLFRFMRPLIENGHVFLAQPPLYKLKWQRSDPEFAYSDRERDGLLEAGLKAGKKINKEDGIQRYKGLGEMDAKELWETTMDPSVRVLRQVTLDDAAAADELFSILMGEDVDARRSFITRNAKDVRFLDV
4URO Chain:A (26-219)--------------------------------------------------------------EAARKRPGMYIGSTSERGLHHLVWEIVDNSIDEALAGYANQIEVVIEKDNWIKVTDNGRGIPVDIQEKMGRPAVEVILTV-------------------GVGSSVVNALSQDLEVYVHRNETIYHQAYKKGVPQFDLKEVGTTDKTGTVIRFKADGEIFTETTVYNYETLQQRIRELAFLNKGIQITLRDERDE-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
Receptor file (based on 4URO) :4URO_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4URO
Information :PDB ISOMERASE 01-JUL-14 XXXX

Ligand:

Ligand pdb file :4URO_NOV_A_5.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :NOV_A_5
Ligand Type:non-polymer
Ligand Weight:612.632
Ligand Info:NOVOBIOCIN
Cofactor(s):
4URO/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4URO_NOV_A_5_Into_4URO_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-4.84 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-6.04 [pKa]
Docking affinity (XScore Software):-7.41 [pKa]
Docking affinity (DSX-Score Software):-6.28 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-6.1 [pKa]

Useful files:

Alignment file with ligand : complex.pir