Protein/Ligand Complex result page :


Receptor Model:

Query sequence----MLDIRLFRNEP--DTVKSKIELRGDDPKVVDEILELDEQRRKLISATEEMKARRNKVSEEIALKKRNKEN-----------------------------ADDVIAEMRTLGDDIKEKDSQLNEIDNKMTGILCRIPNLISDDVPQGESDED-NVEVKKWGTPREFSFEPKAHWDIVEELKMADFDRA-AKVSGARFVYLTNEGAQLERALMNYMITKHTTQHGYTEMMVPQLVNADTMYGTGQLPKFEEDLFKVEKEG--LYTIPTAEVPLTNFYRNEIIQPGVLPEKFTGQSACFRSEAGSAGRDTRGLIRLHQFDKVEMVRFEQP--EDSWNALEEMTTNAEAILEELGLPYRRVILCTGDIGFSASKTYDIEVWLPSYNDYKEISSCSNCTDFQARRANIRFKRDKA-----AKPELAHTLNGSGLAVGRTFAAIVENYQNEDGTVTIPEALVPFMGGKTQISKPVK
3LSS Chain:B (3-470)GSMMVLDIQLFRDETGANIIRESQRRRFADPDIVDAIIEADKKWRRTQFLTEASKKLINICSKAVGAKKKAKEADGDTSEIPPQVKEAYENGTLKGEQVEQLCVLQLKQLSKDLSDQVAGLAKEAQQLEEERDKLMLNVGNILHESVPIAQDEETGNTVVRTFGNTTKR--AKLNHVSIMERLGMMDTSKAVTSMAGGRSYVLKGGLVQLQVALVSYSLDFLV-KRGYTPFYPPFFLNRDVMGEVAQLSQFDEELYQVSGDGDKKYLIATSEMPIAAYHRGRWFTELKEPLKYAGMSTCFRKEAGAHGRDTLGIFRVHQFDKIEQFVVCSPRQEESWRHLEDMITTSEEFNKSLGLPYRVVNICSGALNNAAAKKYDLEAWFPASGAFRELVSCSNCTDYQSQSVNCRYGPNLRGTAAQNVKEYCHMLNGTLCAITRTMCCICENYQTEEG-VVIPDVLRPYMMGIEMIRFE--
Receptor file (based on 3LSS) :3LSS_CHAIN_B.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3LSS
Information :PDB LIGASE 12-FEB-10 XXXX

Ligand:

Ligand pdb file :3LSS_ATP_B_7.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :ATP_B_7
Ligand Type:non-polymer
Ligand Weight:507.183
Ligand Info:ADENOSINE-5'-TRIPHOSPHATE
Cofactor(s):
3LSS/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3LSS_ATP_B_7_Into_3LSS_CHAIN_B.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-3.48 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-2.54 [pKa]
Docking affinity (XScore Software):-9.19 [pKa]
Docking affinity (DSX-Score Software):-6.33 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-5.4 [pKa]

Useful files:

Alignment file with ligand : complex.pir