Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMTSATIPGLDTAPTNHQGLLSWVEEVAELTQPDRVVFTDGSEEEFQRLCDQLVEAGTFIRLNPEKHKNSYLALSDPSDVARVESRTYICSAKEIDAGPT--------NNWMDPGEMRSIMKDLYRGCMRGRTMYVVPFCMGPLGAEDPKLGVEITDSEYVVVSMRTMTRMGKAALEKMGDDGFFVKALHSVGAPLEPGQKDVA--WPCS-ETKYITHFPETREIWSYGSGYGGNALLGKKCYSLRIASAMAHDEGWLAEHMLILKLISPENKAYYFAAAFPSACGKTNLAMLQPTIPGWRAETLGDDIAWMRFGKDGRLYAVNPEFGFFGVAPGTNWKSNPNAMRTIAAGNTVFTNVALTDDGDVWWEGLE---GDPQHLIDWKGNDWYFRETETNAAHPNSRYCTPMSQCPILAPEWDDPQGVPISGILFGGRRKTTVPLVTEARDWQHGVFIGATLGSEQTAAAEGKVGNVRRDPMAMLPFLGYNVGDYFQHWINLGKHADESKLPKVFFVNWFRRGDDGRFLWPGFGENSRVLKWIVDRIEHKAGGATTPIGTVPAVEDLDLDGL-DVDAADVAAALAVDADEWRQELPLIEEWLQ-FVGEKLPTGVKDEFDALKERLG
4YW9 Chain:A (22-621)--------LDSLP---QEVRKFVEGNAQLCQPEYIHICDGSEEEYGRLLAHMQEEGVIRKL--KKYDNCWLALTDPRDVARIESKTVIITQEQRDTVPIPKSGQSQLGRWMSEEDFEKAFNARFPGCMKGRTMYVIPFSMGPLGSPLAKIGIELTDSPYVVASMRIMTRMGTSVLEALGD-GEFIKCLHSVGCPL-PLKKPLVNNWACNPELTLIAHLPDRREIISFGSGYGGNSLLGKKCFALRIASRLAKEEGWLAEHMLILGITNPEGKKKYLAAAFPSACGKTNLAMMNPTLPGWKVECVGDDIAWMKFDAQGNLRAINPENGFFGVAPGTSVKTNPNAIKTIQK-NTIFTNVAETSDGGVYWEGIDEPLAPGVTITSWKNKEWRP---EP-CAHPNSRFCTPASQCPIIDPAWESPEGVPIEGIIFGGRRPAGVPLVYEALSWQHGVFVGAAMRSEA-------GKVIMHDPFAMRPFFGYNFGKYLAHWLSMA-HRPAAKLPKIFHVNWFRKDKNGKFLWPGFGENSRVLEWMFGRIEGEDSAKLTPIGYVPKEDALNLKGLGDVNVEEL---FGISKEFWEKEVEEIDKYLEDQVNADLPYEIERELRALKQRI-
Receptor file (based on 4YW9) :4YW9_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4YW9
Information :PDB LYASE 20-MAR-15 XXXX

Ligand:

Ligand pdb file :4YW9_1WD_A_7.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :1WD_A_7
Ligand Type:non-polymer
Ligand Weight:155.174
Ligand Info:3-sulfanylpyridine-2-carboxylic acid
Cofactor(s):
4YW9/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4YW9_1WD_A_7_Into_4YW9_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-0.83 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-3.54 [pKa]
Docking affinity (XScore Software):-3.7 [pKa]
Docking affinity (DSX-Score Software):-4.37 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-3.1 [pKa]

Useful files:

Alignment file with ligand : complex.pir