Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMAEVLVLVEHAEGALKKVSAELITAARAL---GEPAAVVVGVPGTAAPLVDGLKAAGAAKIYVAESDLVDKYLITPAVD--VLAGLAESSAPAGVLIAATADGKEIAGRLAARIGSGLLVDVVDVREGG---VGVHSIFGGAFTVEAQANG-DTPVITVRAGAVEAEPAAGAGEQV--SVEVPAAAENAARITAREPAVAGDRPELTEATIVVAGGRGVGSAENFSVVEALADSLGAAVGASRAAVDSGYYPGQFQVGQTGKTV-SPQLYIALGISGAIQHRAGMQTSKTIVAVNKDEEAPIFEIADYGVVGDLFKVAPQLTEAIKARKG
3CLS Chain:D (2-315)-SKILVIAEHRRNDLRPVSLELIGAANGLKKSGEDKVVVAVIGSQADAFVPALSVNGVDELVVVKGSSID---FDPDVFEASVSALIAAHNPSVVLLPHSVDSLGYASSLASKTGYGFATDVYIVEYQGDELVATRGGYNQKVNVEVDFPGKSTVVLTIRPSVFK--PLEGAGSPVVSNVDAPSVQSRSQNKDYVEVG-GGNDIDITTVDFIMSIGRGIGEETNVEQFRELADEAGATLCCSCPIADAGWLPKSRQVGQSGKVVGSCKLYVAMGISGSIQHMAGMKHVPTIIAVNTDPGASIFTIAKYGIVADIFDIEEEL---------
Receptor file (based on 3CLS) :3CLS_CHAIN_D.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3CLS
Information :PDB ELECTRON TRANSPORT 20-MAR-08 XXXX

Ligand:

Ligand pdb file :3CLS_FAD_D_4.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :FAD_D_4
Ligand Type:non-polymer
Ligand Weight:785.557
Ligand Info:FLAVIN-ADENINE DINUCLEOTIDE
Cofactor(s):
3CLS/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3CLS_FAD_D_4_Into_3CLS_CHAIN_D.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-8.58 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-15.00 [pKa]
Docking affinity (XScore Software):-13.91 [pKa]
Docking affinity (DSX-Score Software):-10.26 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-11.9 [pKa]

Useful files:

Alignment file with ligand : complex.pir