Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMALTAGIVGLPNVGKSTLFNAITKAGAEAANYPFATIDPNVGMVEVPDERLQKLT------EMITPKKTVPTTFEFTDIAGIVKGASKGEGLGNKFLANIREVDAIVHVVRAFDDENVMREQGREDAFVDPLADIDTINLELILADLESVNKRYARVEKMARTQKDKESVAEFNVLQKIKPVLEDGKSARTIEFTDEEQKVVKGLFLLTTKPVLYVANVDEDVVSEPDSIDYVKQIREFAATENAEVVVISARAEEEISELDDEDKKEFLEAIGLTESGVDKLTRAAYHLLGLGTYFTAGEKEVRAWTFKRGMKAPQAAGIIHSDFEKGFIRAVTMSYEDLVKYGSEKAVKEAGRLREEGKEYIVQDGDIMEFRFNV
2DBY Chain:A (2-366)--LAVGIVGLPNVGKSTLFNALTRANALAANYPFATIDKNVGVVPLEDERLYALQRTFAKGERVPP--VVPTHVEFVDIAGLVKGAHKGEGLGNQFLAHIREVAAIAHVLRCFPDP---------------LEDAEVVETELLLADLATLERRLERLRKEARA--DRERLPLLEAAEGLYVHLQEGKPARTFPPSEAVARFLKETPLLTAKPVIYVANVAEEDLPDGRGNPQVEAVRRKALEEGAEVVVVSARLEAELAELSGEEARELLAAYGLQESGLQRLARAGYRALDLLTFFTAGEKEVRAWTVRRGTKAPRAAGEIHSDMERGFIRAEVIPWDKLVEAGGWARAKERGWVRLEGKDYEVQDGDVIYVLF--
Receptor file (based on 2DBY) :2DBY_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :2DBY
Information :PDB HYDROLASE 16-DEC-05 XXXX

Ligand:

Ligand pdb file :2DBY_GDP_A_2.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :GDP_A_2
Ligand Type:non-polymer
Ligand Weight:443.203
Ligand Info:GUANOSINE-5'-DIPHOSPHATE
Cofactor(s):
2DBY/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 2DBY_GDP_A_2_Into_2DBY_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):6.16 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):8.91 [pKd]
Docking affinity (XScore Software):10.98 [pKd]
Docking affinity (DSX-Score Software):6.70 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):8.2 [pKd]

Useful files:

Alignment file with ligand : complex.pir