Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMSWDFETDPEFAQQLEWIDQFVRDEIEPVDLLVTNYGFDLSDPVRQALIPPLQQMVHERNLWACHLGPNLGGKGY---GQVKLALMNEILGRSQCAPIVFGCQAPDSGNAEILAHYGSERLKETYLRPLVAGEVVSCYSMTEPEGGSDPTQFRTSAVPDGD-EWVINGTKWYSSHSRFASFIIVLAVTDPDAEP--HRRMSMFVVPADAPGLETIRNVALFGHERHDGGHGYLRYNNVRVPADHLLGKRGDGFVVSQTRLGGGRIHHAMRTVGLVRKALDMMCERVLSRYTQGERLADKQMVQEMLADSWTQLEQFRLLVLQTAWKIDKYDDYRKVRKDIAAVKATMPKVLNDVAGRALQLHGSLGTSDEMPFGDWIMESYRMGLADGATEIHKITVAKQLLRGRTPAPGLFPTGHLPALRAAAEAKFADRLAAVRGSHGSSGPSAAVAPSTAAETPVTDDAPRPDDMPEIADVRPGEELDWDRLVTYLSTALGVAAGAWSVKQFPNGSANLTYLVHVNDELSVVVRRPPLGTIAAGAHDMSREHRVLSRLPNAYPRAPRSLLVCEDPSIIGAPFDVMEYRPGVVVWRSIPEVLQVGDNVGHRIGLAVADALADLHTVDPASCDLADLGRPVGFLERQMAGWQKRWAAVASEAEAALMEEAATRLGRNVPTNPVHSLLHNDYQLTNVQFAAGDPDRVYSVFDWDMATLGDPLADLGSLLNYWPDPSDTAQSAGLYLPEQATIGLPTRAEMAERYAARSGFGLDNLGWYEAFAAYRVTVILQQLAARYQRGESTDPRMAERAQLVHPMAVRALDLLDHHGVK
1BUC Chain:A (1-383)--MDFNLTDIQQDFLKLAHDFGEKKLAPTVTERDHKG---IYD--KELIDELLSL----GITGAYFEEKYGGSGDDGGDVLSYILAVEELAKY-DAGVAITLSATVSLCANPIWQFGTEAQKEKFLVPLVEGTKLGAFGLTEPNAGTDASGQQTIATKNDDGTYTLNGSKIFITNGGAADIYIVFAMTDKS---KGNHGITAFILEDGTPGFTYGKKEDKMGI--HTSQTMELVFQDVKVPAENMLGEEGKGFKIAMMTLDGGRIGVAAQALGIAEAALADAVEYSKQRVQFGKPLCKFQSISFKLADMKMQIEAARNLVYKAACKKQEGKPF---TVDAAIAKRVASDVAMRVTTEAVQIFGGYGYSEEYPVARHMRDAKITQIYEGTNEVQLMVTGGALLR----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
Receptor file (based on 1BUC) :1BUC_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :1BUC
Information :PDB ACYL-COA DEHYDROGENASE (FLAVOPROTEIN) 06-SEP-94 XXXX

Ligand:

Ligand pdb file :1BUC_FAD_A_9.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :FAD_A_9
Ligand Type:non-polymer
Ligand Weight:785.557
Ligand Info:FLAVIN-ADENINE DINUCLEOTIDE
Cofactor(s):
1BUC/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 1BUC_FAD_A_9_Into_1BUC_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):5.63 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):6.62 [pKd]
Docking affinity (XScore Software):11.88 [pKd]
Docking affinity (DSX-Score Software):7.32 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):7.9 [pKd]

Useful files:

Alignment file with ligand : complex.pir