Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMNVELRVGNRYRIGQKIGSGSFGEIFRGTNIQTGDPVAIKLEQVKTRHPQLTYESRFYRILGSGGGAVGIPMMFYHGVEGEFNVMVIELLGPSLEDLFSFC-GRRLSLKTTLMLADQMISRIEFVHSKSVLHRDIKPDNFLMGTG-KKGHHVYIIDFGLAKKYRDPRTHAHIPYKEGKSLTGTARYCSINTHMGVEQGRRDDMEGIGYILMYFLRGSLPWQGLKAHTKQEKYNRISERKQTTPVELLCKGFPSEFAAYMNYVRALRFEDKPDYSYLKRMFRDLFVREGYHVDYVFDWTLKRIHESLQEQQSFPGGSNGGGAAGNGSPVNQSPAQGGNGGAPNSANNQESGAQEQQ
4NFN Chain:A (16-303)---NYVVKDRWKVLKKIGGGGFGEIYEAMDLLTRENVALKVESAQQPKQVLKMEVAVLKKLQGK---DHVCRFIGCGRNEKFNYVVMQLQGRNLADLRRSQPRGTFTLSTTLRLGKQILESIEAIHSVGFLHRDIKPSNFAMGRLPSTYRKCYMLDFGLARQYTNTTGD-VRPPRNVAGFRGTVRYASVNAHKNREMGRHDDLWSLFYMLVEFAVGQLPWRKIKDKEQ---VGMIKEKYE---HRMLLKHMPSEFHLFLDHIASLDYFTKPDYQLIMSVFENSMKERGIAENEAFDWEKAG------------------------------------------------------
Receptor file (based on 4NFN) :4NFN_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4NFN
Information :PDB TRANSFERASE/TRANSFERASE INHIBITOR 31-OCT-13 XXXX

Ligand:

Ligand pdb file :4NFN_2KC_A_2.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :2KC_A_2
Ligand Type:non-polymer
Ligand Weight:431.334
Ligand Info:3-({5-[(4-AMINO-4-METHYLPIPERIDIN-1-YL)METHYL]PYRROLO[2,1-F][1,2,4]TRIAZIN-4-YL}AMINO)-5-BROMOPHENOL
Cofactor(s):
4NFN/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4NFN_2KC_A_2_Into_4NFN_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):6.40 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):8.98 [pKd]
Docking affinity (XScore Software):9.21 [pKd]
Docking affinity (DSX-Score Software):7.09 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):7.9 [pKd]

Useful files:

Alignment file with ligand : complex.pir