Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMDNYDVLEVIGEGTYGVVFKCCDKRTNRIVAVKQFKNFQANAYVRVAMLRELRVEQLLKGEPNVTQLLETFKQKNRLYLVMEYIPRSLLDVLEEVQHGLPEDSLVVLLFTILLGIRSCHRNGIIHRDVKPENILVRDDGTASLCDFGFCRPLPRQLQPQAQQLSISSQDIGPSASPIAESGSFGLRSLPPPNDTPQMCNGASVSSANSAMLSELVLADHQAIMTNYVATRWYRSPEMLLGMPSYTYAVDMWAVGAIMAEAIDGEPLLPGKTE-LEQLSLIQTRIGDFPA-AYEAAVRKRNGGTLRLHSLNPLAAPPQQLRTKSMQQKSRRASDARDAAQKRTESKQGTRSYLTERYGGRIAKAGLNLLHRLLRIDAAERITVEEALGHPYFDSVRGRFDAAPNGARGARNSNGACDEAAEMQPTTAETAGPTPMPLTTTASRQAPLPPLTATGAADCISPLLSMSDAAGGGGSTCLAAAAPPLVEVPFSLVDRVGAGADDDGGGPLQMPCCAERSPRVTTVAWEALSSSPGSRAPCAVASGNSSTTNSSSLSLWTASDTSAEVAPPTDVTVAKDHVSFPRFSSVLVPLHPELPKPTETGCRHASAAACNGAAEGGNSPPPLAPEESNNGGQPVLRRQAASEGANTRATQRDASMHSDDCSSTSLLQSRQSHHSPRDARQLRHRKSSLESGGNVAALRGSDSSPMNTAAQEPSGAGGAVPTTAVSGMDDPASPSVLQSRRTAQRRSGGVVDSRLSSSKISAANACRTTSPSSLPAKTYSFKSIPTSRSKALAPNVVQSTSKYDLMQSAPEDHTEKRRHPSGPVSAPRCQGSGRGVEKGAAANSKGAHTCSSSSSMMSNALRSARGDPGRTGGLGSATKERRSSVGRRIDGHGLHVVPAAPSCVNATTPASSCRATAQEPAEVSLLRRRSTAKSRPPPQPGRRTSTPTARGGIANGNHHSPTLPRPLFARSSPEAPALLSVSDARVGGGKKRGLSRFVSPHLPREVRPLPAPERFTLLQEIESLEFVVGPPSAVEVLAPVVAALVSHTPEHAESDTDAGGGTRDRNEGDTRASTIACAEHVVPASQPPEMLDNDVQPNGDRGGGNSSSSLTLGETRRRCSGTASSRAWAAKRDTAASGKTSALVEATANSKLEDNGRQQSLQRPPHPCGGTGGRPLRMDSNSHSGNTSTHNANATTVGSSRAAPSLIFRSSRTASSPLKLATIHPFSFALQGEGELRELSTNGCHASTSASTGMSFTTPNSVASPPTRRLAPALLRHHHPATAVGACLVQASTSLGPDPVFGSSAFSAHSPLVAKDSAWSPTLSPKPQKRSETDARRASMESPIVSLSGTRQQRCLSDIPIELSLSEELFADSAACGPRVRHRRHENATPLSTTPPLTMPDDLETVVLMGTPPAPRRTNQQRQDEVPCTATWSPTRSGATAMMSTSMPGNSAPFRGLDRDSDGSSAPFEGKGSAAKTEAVDITARTRRHSVAPALFAAAPKGVPALNEDDLTNVCETSSLPMRGSLEARGAGNGASTSSRKIPGPALAPPQPLLGGASVLSAQQLHAGGGRRKSRLVL
1UNL Chain:A (1-289)MQKYEKLEKIGEGTYGTVFKAKNRETHEIVALKRVRLDDDDEGVPSSALREICLLKELK-HKNIVRLHDVLHSDKKLTLVFEFCDQDLKKYFDSCNGDLDPEIVKSFLFQLLKGLGFCHSRNVLHRDLKPQNLLINRNGELKLANFGLARAFGIPV----------------------------------------------------------------RCYSAEVVTLWYRPPDVLFGAKLYSTSIDMWSAGCIFAELANAGRPLFPGNDVDDQLKRIFRLLGTPTEEQWPSM--------------TKL---P--------DYKP-Y------------P-MYPATTSL-VNVVPKLNATGRDLLQNLLKCNPVQRISAEEALQHPYFSDF------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
Receptor file (based on 1UNL) :1UNL_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :1UNL
Information :PDB CYCLIN DEPENDENT KINASE 10-SEP-03 XXXX

Ligand:

Ligand pdb file :1UNL_RRC_A_5.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :RRC_A_5
Ligand Type:non-polymer
Ligand Weight:354.454
Ligand Info:R-ROSCOVITINE
Cofactor(s):
1UNL/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 1UNL_RRC_A_5_Into_1UNL_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):5.04 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):6.30 [pKd]
Docking affinity (XScore Software):9.55 [pKd]
Docking affinity (DSX-Score Software):6.84 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):6.9 [pKd]

Useful files:

Alignment file with ligand : complex.pir