Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMGRSMGLTAEAIAPSEGHFRHHYSLGDEIGKGAYAVVFRCNHRETKAVYAVKIVDKRKAGPKDIDDITHEIDVMGRIGYHPNVVQMIEYFSTERRFYIILDLLSGGMLFDRIIELKHYSESNASVLVRNVLSGLAHIHSRGVIHRDLKPENLLLRYAASPSTSPNSNLTDVCLADFGLAGYVPST-----TCCGSPSYIAPEVISVGYYRTRKEPYDAKCDIWSIGVITYILLSGKMPFHGNSFKETFELIVSNRWSFNSDTWASVTPTAKDFIQACLTYDPVERPTALELLQHPWLANEQPHVHLGRSLESLRDLTKKKVKAAVQVFCWTQSLLGPLDWTPPFMRFLRHTDKFSTVLTHQSQTDPKQVHTVDFSKALDHKKPGWRIQDCCTCPSEQVCRHIQNVHEYLFVGKRSMEVYPFIDELRMMHEEAEDSLTADPRDAEARKRLDQVNYLIEAACVFSDELAKVPAGELKPNLMLDGSRNTLFRALGGSRSVTKTWHGSDKEDVAHRVVEKMRAQKLASPATGKTTKAAAMPPSSTPTPKPSSKPSSSKRITTTPNAGTPSRRS
5H9B Chain:A (12-277)------------------FSDNYDIKEELGKGAFSIVKRCVQKSTGFEFAAKIINTKKLTARDFQKLEREARICRKL-HHPNIVRLHDSIQEENYHYLVFDLVTGGELFEDIVAREFYSEADASHCIQQILESVNHCHQNGVVHRDLKPENLLLASKAKGAA--------VKLADFGLAIEVQGDHQAWFGFAGTPGYLSPEVL-------KKEPYGKSVDIWACGVILYILLVGYPPFWDEDQHRLYSQIKAGAYDYPSPEWDTVTPEAKNLINQMLTVNPNKRITAAEALKHPWICQR-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
Receptor file (based on 5H9B) :5H9B_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :5H9B
Information :PDB TRANSFERASE 27-DEC-15 XXXX

Ligand:

Ligand pdb file :5H9B_AN2_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :AN2_A_3
Ligand Type:non-polymer
Ligand Weight:426.216
Ligand Info:AMP PHOSPHORAMIDATE
Cofactor(s):
5H9B/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 5H9B_AN2_A_3_Into_5H9B_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):Error [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):3.60 [pKd]
Docking affinity (XScore Software):7.45 [pKd]
Docking affinity (DSX-Score Software):6.26 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):5.8 [pKd]

Useful files:

Alignment file with ligand : complex.pir