Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMDNYDVLEVIGEGTYGVVFKCCDKRTNRIVAVKQFKNFQANAYVRVAMLRELRVEQLLKGEPNVTQLLETFKQKNRLYLVMEYIPRSLLDVLEEVQHGLPEDSLVVLLFTILLGIRSCHRNGIIHRDVKPENILVRDDGTASLCDFGFCRPLPRQLQPQAQQLSISSQDIGPSASPIAESGSFGLRSLPPPNDTPQMCNGASVSSANSAMLSELVLADHQAIMTNYVATRWYRSPEMLLGMPSYTYAVDMWAVGAIMAEAIDGEPLLPGKT-ELEQLSLIQTRIGDFPAAYEAAVRKRNGGTLRLHSLNPLAAPPQQLRTKSMQQKSRRASDARDAAQKRTESKQGTRSYLTERYGGRIAKAGLNLLHRLLRIDAAERITVEEALGHPYFDSVRGRFDAAPNGARGARNSNGACDEAAEMQPTTAETAGPTPMPLTTTASRQAPLPPLTATGAADCISPLLSMSDAAGGGGSTCLAAAAPPLVEVPFSLVDRVGAGADDDGGGPLQMPCCAERSPRVTTVAWEALSSSPGSRAPCAVASGNSSTTNSSSLSLWTASDTSAEVAPPTDVTVAKDHVSFPRFSSVLVPLHPELPKPTETGCRHASAAACNGAAEGGNSPPPLAPEESNNGGQPVLRRQAASEGANTRATQRDASMHSDDCSSTSLLQSRQSHHSPRDARQLRHRKSSLESGGNVAALRGSDSSPMNTAAQEPSGAGGAVPTTAVSGMDDPASPSVLQSRRTAQRRSGGVVDSRLSSSKISAANACRTTSPSSLPAKTYSFKSIPTSRSKALAPNVVQSTSKYDLMQSAPEDHTEKRRHPSGPVSAPRCQGSGRGVEKGAAANSKGAHTCSSSSSMMSNALRSARGDPGRTGGLGSATKERRSSVGRRIDGHGLHVVPAAPSCVNATTPASSCRATAQEPAEVSLLRRRSTAKSRPPPQPGRRTSTPTARGGIANGNHHSPTLPRPLFARSSPEAPALLSVSDARVGGGKKRGLSRFVSPHLPREVRPLPAPERFTLLQEIESLEFVVGPPSAVEVLAPVVAALVSHTPEHAESDTDAGGGTRDRNEGDTRASTIACAEHVVPASQPPEMLDNDVQPNGDRGGGNSSSSLTLGETRRRCSGTASSRAWAAKRDTAASGKTSALVEATANSKLEDNGRQQSLQRPPHPCGGTGGRPLRMDSNSHSGNTSTHNANATTVGSSRAAPSLIFRSSRTASSPLKLATIHPFSFALQGEGELRELSTNGCHASTSASTGMSFTTPNSVASPPTRRLAPALLRHHHPATAVGACLVQASTSLGPDPVFGSSAFSAHSPLVAKDSAWSPTLSPKPQKRSETDARRASMESPIVSLSGTRQQRCLSDIPIELSLSEELFADSAACGPRVRHRRHENATPLSTTPPLTMPDDLETVVLMGTPPAPRRTNQQRQDEVPCTATWSPTRSGATAMMSTSMPGNSAPFRGLDRDSDGSSAPFEGKGSAAKTEAVDITARTRRHSVAPALFAAAPKGVPALNEDDLTNVCETSSLPMRGSLEARGAGNGASTSSRKIPGPALAPPQPLLGGASVLSAQQLHAGGGRRKSRLVL
4AU8 Chain:A (6-293)-QKYEKLEKIGEGTYGTVFKAKNRETHEIVALKRV---------PSSALREICLLKELK-HKNIVRLHDVLH---KLTLVFEFCDQDLKKYFDSCNGDLDPEIVKSFLFQLLKGLGFCHSRNVLHRDLKPQNLLINRNGELKLADFGLARAFGIPV----------------------------------------------------------------R--SAEVVTLWYRPPDVLFGAKLYSTSIDMWSAGCIFAELANAGRPLFPGNDVDDQLKRIFRLLGTPTEEQWPSMTKL----------------PDYKP---------YP---------M-----YPATTSLVNVVPKLNATGRDLLQNLLKCNPVQRISAEEALQHPYFSDF------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
Receptor file (based on 4AU8) :4AU8_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4AU8
Information :PDB TRANSFERASE 14-MAY-12 XXXX

Ligand:

Ligand pdb file :4AU8_Z3R_A_6.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :Z3R_A_6
Ligand Type:non-polymer
Ligand Weight:296.376
Ligand Info:4-(1,3-BENZOTHIAZOL-2-YL)THIOPHENE-2-SULFONAMIDE
Cofactor(s):
4AU8/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4AU8_Z3R_A_6_Into_4AU8_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):2.93 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):5.17 [pKd]
Docking affinity (XScore Software):4.73 [pKd]
Docking affinity (DSX-Score Software):5.94 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):4.7 [pKd]

Useful files:

Alignment file with ligand : complex.pir