Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMTSATIPGLDTAPTNHQGLLSWVEEVAELTQPDRVVFTDGSEEEFQRLCDQLVEAGTFIRLNPEKHKNSYLALSDPSDVARVESRTYICSAKEIDAGPT--------NNWMDPGEMRSIMKDLYRGCMRGRTMYVVPFCMGPLGAEDPKLGVEITDSEYVVVSMRTMTRMGKAALEKMGDDGFFVKALHSVGAPLEPGQKDVA--WPCS-ETKYITHFPETREIWSYGSGYGGNALLGKKCYSLRIASAMAHDEGWLAEHMLILKLISPENKAYYFAAAFPSACGKTNLAMLQPTIPGWRAETLGDDIAWMRFGKDGRLYAVNPEFGFFGVAPGTNWKSNPNAMRTIAAGNTVFTNVALTDDGDVWWEGLE---GDPQHLIDWKGNDWYFRETETNAAHPNSRYCTPMSQCPILAPEWDDPQGVPISGILFGGRRKTTVPLVTEARDWQHGVFIGATLGSEQTAAAEGKVGNVRRDPMAMLPFLGYNVGDYFQHWINLGKHADESKLPKVFFVNWFRRGDDGRFLWPGFGENSRVLKWIVDRIEHKAGGATTPIGTVPAVEDLDLDGL-DVDAADVAAALAVDADEWRQELPLIEEWLQ-FVGEKLPTGVKDEFDALKERLG
2RKE Chain:A (22-621)--------LDSLP---QEVRKFVEGNAQLCQPEYIHICDGSEEEYGRLLAHMQEEGVIRKL--KKYDNCWLALTDPRDVARIESKTVIITQEQRDTVPIPKSGQSQLGRWMSEEDFEKAFNARFPGCMKGRTMYVIPFSMGPLGSPLAKIGIELTDSPYVVASMRIMTRMGTSVLEALGD-GEFIKCLHSVGCPL-PLKKPLVNNWACNPELTLIAHLPDRREIISFGSGYGGNSLLGKKCFALRIASRLAKEEGWLAEHMLILGITNPEGKKKYLAAAFPSACGKTNLAMMNPTLPGWKVECVGDDIAWMKFDAQGNLRAINPENGFFGVAPGTSVKTNPNAIKTIQK-NTIFTNVAETSDGGVYWEGIDEPLAPGVTITSWKNKEWRPQDEEP-CAHPNSRFCTPASQCPIIDPAWESPEGVPIEGIIFGGRRPAGVPLVYEALSWQHGVFVGAAMRSEA-------GKVIMHDPFAMRPFFGYNFGKYLAHWLSMA-HRPAAKLPKIFHVNWFRKDKNGKFLWPGFGENSRVLEWMFGRIEGEDSAKLTPIGYVPKEDALNLKGLGDVNVEEL---FGISKEFWEKEVEEIDKYLEDQVNADLPYEIERELRALKQRI-
Receptor file (based on 2RKE) :2RKE_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :2RKE
Information :PDB LYASE 16-OCT-07 XXXX

Ligand:

Ligand pdb file :2RKE_SAT_A_6.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :SAT_A_6
Ligand Type:non-polymer
Ligand Weight:140.111
Ligand Info:SULFOACETIC ACID
Cofactor(s):
2RKE/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 2RKE_SAT_A_6_Into_2RKE_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):0 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-2.85 [pKa]
Docking affinity (XScore Software):-3.39 [pKa]
Docking affinity (DSX-Score Software):-4.14 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-3.5 [pKa]

Useful files:

Alignment file with ligand : complex.pir