Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMPQSIIEGAFALAKKVNNEYNDSSIQVLEGLEAVRKRPGMYIGSTDSRGLHHLVYEIVDNAVDEALSGYGSEIDVTIHEDNSITVADSGRGMPVGMHASGIPTVEVIFTVLHAGGKFGQGGYKTSGGLHGVGASVVNALSKWLIVTIVRDGVEYQQKFKNGGKPDGTLKKIGKTKKA-NGTTVHFLPDDTIFSTTKFSYEILAERLRESAFLLKGVKISLSDLRGEEPVKEIFHYEEGIKEFVDYLNEEKDTLTPVVYFSGEKEGIEVEVAYQYNDGYSENVLSFVNNVRTKDGGTHEAGMKAAMTKSYNEYARKVGLLKERDKNLEGSDFREGLAAVLSIRVPENLLQFEGQTKEKLGTPVARTVVDNVISEQMGFYLQENSEMSQMLVRKAIKAREAREAARKAREESRNGKKRKKGESLLSGKLTPAQSRNPKKNELYLVEGDSAGGSAKQGRDRKFQAILPLRGKVINTEKAKMQDILKNEEINTMIYTIGAGVGPEFSIEDCNYDKVIIMTDADTDGAHIQVLLLTFFYRYMKPLIEAGKVYIALPPLYKVSKGQGKKQVIEYAWTDDELAAMIKKVGKGYMLQRYKGLGEMNAEQLWETTMDPTSRTLIRVRIDDAAQAERRVTTLMGDKVEPRRKWIENHVQFTLEEDGSILDKKEDTEISPSVSNDLLDEERADKNENNQLFEVE
4LPB Chain:A (17-225)-------------------------QVLEGLDAVRKRPGMYIGSTDGAGLHHLVWEIVDNAVDEALSGFGDRIDVTINKDGSLTVQDHGRGMPTGMHAMGIPTVEVIFTILHA-----------------VGSSVVNALSSWLEVEITRDGAVYKQRFENGGKPVTTLKKIGTALKSKTGTKVTFMPDATIFSTTDFKYNTISERLNESAFLLKNVTLSLTDKRTDEAIE--FHYE-------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
Receptor file (based on 4LPB) :4LPB_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4LPB
Information :PDB ISOMERASE/ISOMERASE INHIBITOR 15-JUL-13 XXXX

Ligand:

Ligand pdb file :4LPB_1YP_A_2.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :1YP_A_2
Ligand Type:non-polymer
Ligand Weight:477.420
Ligand Info:1-ETHYL-3-{5'-(5-OXO-4,5-DIHYDRO-1,3,4-OXADIAZOL-2-YL)-4-[4-(TRIFLUOROMETHYL)-1,3-THIAZOL-2-YL]-3,3'-BIPYRIDIN-6-YL}UREA
Cofactor(s):
4LPB/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4LPB_1YP_A_2_Into_4LPB_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):5.20 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):8.08 [pKd]
Docking affinity (XScore Software):5.69 [pKd]
Docking affinity (DSX-Score Software):6.85 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):6.5 [pKd]

Useful files:

Alignment file with ligand : complex.pir