Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMDNYDVLEVIGEGTYGVVFKCCDKRTNRIVAVKQFKNFQANAYVRVAMLRELRVEQLLKGEPNVTQLLETFKQKNRLYLVMEYIPRSLLDVLEEVQHGLPEDSLVVLLFTILLGIRSCHRNGIIHRDVKPENILVRDDGTASLCDFGFCRPLPRQLQPQAQQLSISSQDIGPSASPIAESGSFGLRSLPPPNDTPQMCN---GASVSSANSAMLSELVLADHQAIMTNYVATRWYRSPEMLLGMPSYTYAVDMWAVGAIMAEAIDGEPLLPGKTELEQLSLIQTRIGDFPAAYEAAVRKRNGGTLRLHSLNPLAAPPQQLRTKSMQQKSRRASDARDAAQKRTESKQGTRSYLTERYGGRIAKAGLNLLHRLLRIDAAERITVEEALGHPYFDSVRGRFDAAPNGARGARNSNGACDEAAEMQPTTAETAGPTPMPLTTTASRQAPLPPLTATGAADCISPLLSMSDAAGGGGSTCLAAAAPPLVEVPFSLVDRVGAGADDDGGGPLQMPCCAERSPRVTTVAWEALSSSPGSRAPCAVASGNSSTTNSSSLSLWTASDTSAEVAPPTDVTVAKDHVSFPRFSSVLVPLHPELPKPTETGCRHASAAACNGAAEGGNSPPPLAPEESNNGGQPVLRRQAASEGANTRATQRDASMHSDDCSSTSLLQSRQSHHSPRDARQLRHRKSSLESGGNVAALRGSDSSPMNTAAQEPSGAGGAVPTTAVSGMDDPASPSVLQSRRTAQRRSGGVVDSRLSSSKISAANACRTTSPSSLPAKTYSFKSIPTSRSKALAPNVVQSTSKYDLMQSAPEDHTEKRRHPSGPVSAPRCQGSGRGVEKGAAANSKGAHTCSSSSSMMSNALRSARGDPGRTGGLGSATKERRSSVGRRIDGHGLHVVPAAPSCVNATTPASSCRATAQEPAEVSLLRRRSTAKSRPPPQPGRRTSTPTARGGIANGNHHSPTLPRPLFARSSPEAPALLSVSDARVGGGKKRGLSRFVSPHLPREVRPLPAPERFTLLQEIESLEFVVGPPSAVEVLAPVVAALVSHTPEHAESDTDAGGGTRDRNEGDTRASTIACAEHVVPASQPPEMLDNDVQPNGDRGGGNSSSSLTLGETRRRCSGTASSRAWAAKRDTAASGKTSALVEATANSKLEDNGRQQSLQRPPHPCGGTGGRPLRMDSNSHSGNTSTHNANATTVGSSRAAPSLIFRSSRTASSPLKLATIHPFSFALQGEGELRELSTNGCHASTSASTGMSFTTPNSVASPPTRRLAPALLRHHHPATAVGACLVQASTSLGPDPVFGSSAFSAHSPLVAKDSAWSPTLSPKPQKRSETDARRASMESPIVSLSGTRQQRCLSDIPIELSLSEELFADSAACGPRVRHRRHENATPLSTTPPLTMPDDLETVVLMGTPPAPRRTNQQRQDEVPCTATWSPTRSGATAMMSTSMPGNSAPFRGLDRDSDGSSAPFEGKGSAAKTEAVDITARTRRHSVAPALFAAAPKGVPALNEDDLTNVCETSSLPMRGSLEARGAGNGASTSSRKIPGPALAPPQPLLGGASVLSAQQLHAGGGRRKSRLVL
4BGQ Chain:A (11-302)MNKFEILGVVGEGAYGVVLKCRHKETHEIVAIKKFK-------VKETTLRELKMLRTLKQE-NIVELKEAFRRRGKLYLVFEYVEKNMLELLEEMPNGVPPEKVKSYIYQLIKAIHWCHKNDIVHRDIKP------------------------------ENLLISH------------------------NDVLKLCDFGFARNLSE-----------------------TRWYRSPELLLGAP-YGKSVDMWSVGCILGELSDGQPLFPGESEIDQLFTIQKVLGPLPSE-----------QMKLFYSNP------------------RFHGLRFPAVNHPQS-------LERRYLGILNSVLLDLMKNLLKLDPADRYLTEQCLNHPTFQTQR-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
Receptor file (based on 4BGQ) :4BGQ_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4BGQ
Information :PDB TRANSFERASE 28-MAR-13 XXXX

Ligand:

Ligand pdb file :4BGQ_38R_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :38R_A_3
Ligand Type:non-polymer
Ligand Weight:359.433
Ligand Info:[4-({4-[(3-CYCLOPENTYL-1H-PYRAZOL-5-YL)AMINO]PYRIMIDIN-2-YL}AMINO)PHENYL]ACETONITRILE
Cofactor(s):
4BGQ/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4BGQ_38R_A_3_Into_4BGQ_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):4.49 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):5.16 [pKd]
Docking affinity (XScore Software):7.88 [pKd]
Docking affinity (DSX-Score Software):6.36 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):6.0 [pKd]

Useful files:

Alignment file with ligand : complex.pir