Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMALTAGIVGLPNVGKSTLFNAITKAGAEAANYPFATIDPNVGMVEVPDERLQKLTEMITPKKTVPTTFEFTDIAGIVKGASKGEGLGNKFLANIREVDAIVHVVRAFDDENVMREQGREDAFVDPLADIDTINLELILADLESVNKRYARVEKMARTQKDKESVAEFNVLQKIKPVLEDGKSARTIEFTDEEQKVVKGLFLLTTKPVLYVANVDEDVVSEPDSIDYVKQIREFAATENAEVVV-ISARAEEEISELDDEDKKEFLEAIGLTESGVDKLTRAAYHLLGLGTYFTAGEKEVRAWTFKRGMKAPQAAGIIHSDFEKGFIRAVTMSYEDLVKYGSEKAVKEAGRLREEGKEYIVQDGDIMEFRFNV
5EE9 Chain:A (26-388)--LKIGIVGLPNVGKSTFFNIVTKLSIPAENFPFCTIDPNEARVYVPDERFDWLCQLYKPKSEVSAYLEINDIAGLVR---------NAFLSHIRAVDGIFHVLRAFED------------SVDPVRDLETIGEELRLKDIEFVQNKIDDLEKSMKRSNDKQLKLEHELCEKVKAHLEDGKDVRFGDWKSADIEILNTFQLLTAKPVVYLVNMSEKDYQRKKN-KFLPKIHAWVQEHGGETIIPFSCAFERLLADMPPDEAAKYC-AENQIASVIPKIIKTGFAAIHLIYFFTAGPDEVKCWQIRRQTKAPQAAGTIHTDFERGFICAEVMKFDDLKELGSESAVKAAGKYRQEGKTYVVQDGDIIFFKFN-
Receptor file (based on 5EE9) :5EE9_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :5EE9
Information :PDB HYDROLASE 22-OCT-15 XXXX

Ligand:

Ligand pdb file :5EE9_GNP_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :GNP_A_3
Ligand Type:non-polymer
Ligand Weight:522.196
Ligand Info:PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER
Cofactor(s):
5EE9/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 5EE9_GNP_A_3_Into_5EE9_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):0 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):3.06 [pKd]
Docking affinity (XScore Software):8.75 [pKd]
Docking affinity (DSX-Score Software):5.45 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):5.8 [pKd]

Useful files:

Alignment file with ligand : complex.pir