Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMTNVLIEDLKWRGLIYQQTDEQGIED-LLNKEQVTLYCGADPTADSLHIGHLLPFLTLRRFQEHGHRPIVLIGGGTGMIGDPSGKSEERVLQTEEQVDKNIEGISKQMHNIFEFG------------TDHGAVLVNNRDWLGQISLISFLRDYGKHVGVNYMLGKDSIQSRLE--HGISYTEFTYTILQAIDFGHLNRELNCKIQVGGSDQWGNITSGIELMRRMYGQ----------------TDAYGLTIPLVTKSDGKKFGKSESGAVWLDAEKTSPYEFYQFWINQSDEDVIKFLKYFTFLGKEEIDRLEQSKNEAPHLREAQKTLAEEVTKFIHGEDALNDAIRISQALFSGDLKSLSAKELKDGFKDVPQVTLSNDTTNIVEVLIETGISPSKRQAREDVNNGAIYINGERQQDVNYALAPEDKIDGEFTIIRRGKKKYFMVNYQ
1Y42 Chain:X (33-388)-KQNTWDLFEERGYVKDTAGTKEHIAELMRTRRIGAYVGIDPTAPSLHVGHLLPLMPLFWMYLEGYKAFTLIGGSTAKIGDPTG-----------DATMNMTKIHYQLKKLWENVDTQMRARGYEADWARKRGIVNNNHWWNKQPMLEVLRRVGHALRIGPMLSRDTVKNKMTQGDGVSFAEFTYPIMQGWDWFELFYQQGVQMQIGGSDQYGNIISGLEVVKAARESEPDPQERKYVTPKTALDECVGFTVPLLTDSSGAKFGKSAGNAIWLDPYQTSVFDFYGYFVRRSDQEVENLLKLFTFMPISEITKTMEEHIKDPSKRVAQHTLAREVVTLVHGKQEASAAEDQHRMMYTG----------------------------------------------------------------------------------------------
Receptor file (based on 1Y42) :1Y42_CHAIN_X.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :1Y42
Information :PDB LIGASE 29-NOV-04 XXXX

Ligand:

Ligand pdb file :1Y42_TYR_C_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :TYR_C_3
Ligand Type:non-polymer
Ligand Weight:181.191
Ligand Info:TYROSINE
Cofactor(s):
1Y42/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 1Y42_TYR_C_3_Into_1Y42_CHAIN_X.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-2.15 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-2.25 [pKa]
Docking affinity (XScore Software):-3.51 [pKa]
Docking affinity (DSX-Score Software):-4.90 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-3.2 [pKa]

Useful files:

Alignment file with ligand : complex.pir