Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMLDIRLFRNE--PDTVKSKIELRGDDPKVVDEILELDEQRRKLISATEEMKARRNKVS------------EEIALKKRNKENADDVIAEMRTLGDDIKEKDSQL----NEIDNKMTGILCRIPNLISDDVPQGESDE-DNVEVKKWGTPREFSFEPKAHWDIVEELKMADFDRAA-KVSGARFVYLTNEGAQLERALMNYMITKHTTQHGYTEMMVPQLVNADTMYGTGQLPKFEEDLFKVEKEG--LYTIPTAEVPLTNFYRNEIIQPGVLPEKFTGQSACFRSEAGSAGRDTRGLIRLHQFDKVEMVRFEQP--EDSWNALEEMTTNAEAILEELGLPYRRVILCTGDIGFSASKTYDIEVWLPSYNDYKEISSCSNCTDFQARRANIRFK---RDKAAK--PELAHTLNGSGLAVGRTFAAIVENYQNEDGTVTIPEALVPFMGGKTQISKPVK
3LSS Chain:A (7-463)VLDIQLFRDETGANIIRESQRRRFADPDIVDAIIEADKKWRRTQFLTEASKKLINICSKAVGAKKKAKEA---------------CVLQLKQLSKDLSDQVAGLAKEAQQLEEERDKLMLNVGNILHESVPIAQDEETGNTVVRTFGNTTKRA--KLNHVSIMERLGMMDTSKAVTSMAGGRSYVLKGGLVQLQVALVSYSL-DFLVKRGYTPFYPPFFLNRDVMGEVAQLSQFDEELYQVSGDGDKKYLIATSEMPIAAYHRGRWFTELKEPLKYAGMSTCFRKEAGAHGRDTLGIFRVHQFDKIEQFVVCSPRQEESWRHLEDMITTSEEFNKSLGLPYRVVNICSGALNNAAAKKYDLEAWFPASGAFRELVSCSNCTDYQSQSVNCRYGPNLR----QNVKEYCHMLNGTLCAITRTMCCICENYQTEEG-VVIPDVLRPYMMG---------
Receptor file (based on 3LSS) :3LSS_CHAIN_A.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_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :ATP_A_3
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_A_3_Into_3LSS_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-2.78 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-3.25 [pKa]
Docking affinity (XScore Software):-10.04 [pKa]
Docking affinity (DSX-Score Software):-6.48 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-5.6 [pKa]

Useful files:

Alignment file with ligand : complex.pir