Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMSK--IIGIDLGTTNSAVAVLEGNEAKIIANPEGNRTTPSVVSFKNGEIQVGEVAKRQAVTNP-NTISSIKRHIG---------------------EAGY-KVDVE----GKSYTPQEISAMILQYIKGFAEDYLGEKVEKAVITVPAYFNDAQRQATKDAGKIAGLEVERIVNEPTAAALAYGLDKTDRDEK-ILVFDLGGGTFDVSILELGDGVFDVLSTAGDNHLGGDDFDNKIIDYMVAEFKKENSIDLSQDKMALQRLKDAAEKAKKDLSGVSSTQISLPFITAGESGPLHLEMTLTRAKFDELTADLVERTKVPVRQALKDAGLSQSEIDEVILVGGSTRIPAVVEAVRK-ETGKEPNKSVNPDEVVAMGAAIQGGVITGDVKDVVLLDVTPLSLGIETMGGVFTKLIDRNTTIPTSKSQVFSTAADNQPAVDIHVLQGERPMAADNKTLGRFQLTDIPAAPRGIPQIEVTFDIDKNGIVNVSAKDLGTQKEQKITIKSSSGLTDEEIERMVKDAEANAEADKARKEEVDLRNDVDALLFSVDKTLKELEGKVDEEEVKKAETARDELKAAVEANNIEEMKTKRDALNEIVQNLTVKLYEQAAQQQAQENPEAAQGGADDVVDADFEEVDGDDK
1NGH Chain:A (4-381)---GPAVGINLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGDAAKNQVAMNPTNTVFDAKRLIGRRFDDAVVQSDMKHWPFMVVNDAGRPKVQVEYKGETKSFYPEEVSSMVLTKMKEIAEAYLGKTVTNAVVTVPAYFNDSQRQATKDAGTIAGLNVLRIINEPTAAAIAYGLDKKVGAERNVLIFDLGGGTFDVSILTIEDGIFEVKSTAGDTHLGGEDFDNRMVNHFIAEFKRKHKKDISENKRAVRRLRTACERAKRTLS--SSTQASIEIDSLYEG--IDFYTSITRARFEELNADLFRGTLDPVEKALRDAKLDKSQIHDIVLVGGSTRIPKIQKLLQDFFNGKELNKSINPDEAVAYGAAVQAAILS---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
Receptor file (based on 1NGH) :1NGH_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :1NGH
Information :PDB HYDROLASE(ACTING ON ACID ANHYDRIDES) 17-MAY-94 XXXX

Ligand:

Ligand pdb file :1NGH_ATP_B_2.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :ATP_B_2
Ligand Type:non-polymer
Ligand Weight:507.183
Ligand Info:ADENOSINE-5'-TRIPHOSPHATE
Cofactor(s):
1NGH/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 1NGH_ATP_B_2_Into_1NGH_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):4.82 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):11.92 [pKd]
Docking affinity (XScore Software):12.13 [pKd]
Docking affinity (DSX-Score Software):7.85 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):9.2 [pKd]

Useful files:

Alignment file with ligand : complex.pir