Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMSAIQAAWPSGTECIAKYNFHGTAEQDLPFCKGDVLTIVAVTKDPNWYKAKNKVGREGIIPANYVQKREGVKAGTKLSLMPWFHGKITREQAERLLYPPETGLFLVRESTNYPGDYTLCVSCDGKVEHYRIMYHASKLSIDEEVYFENLMQLVEHYTSDADGLCTRLIKPKVMEGTVAAQDEFYRSGWALNMKELKLLQTIGKGEFGDVMLGDYRG-NKVAVKCIKND-ATAQAFLAEASVMTQLRHSNLVQLLGVIVEEKGGLYIVTEYMAKGSLVDYLRSRGRSVLGGDCLLKFSLDVCEAMEYLEGNNFVHRDLAARNVLVSEDNVAKVSDFGLTKEASST---QDTGKLPVKWTAPEALREKKFSTKSDVWSFGILLWEIYSFGRVPYPRIPLKDVVPRVEKGYKMDAPDGCPPAVYEVMKNCWHLDAAMRPSFLQLREQLEHIKTHELHL
5P9J Chain:A (14-277)------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------SWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQR-PIFIITEYMANGCLLNYLREMR-HRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYT--GSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDE----
Receptor file (based on 5P9J) :5P9J_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :5P9J
Information :PDB TRANSFERASE 20-SEP-16 XXXX

Ligand:

Ligand pdb file :5P9J_8E8_A_2.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :8E8_A_2
Ligand Type:non-polymer
Ligand Weight:442.513
Ligand Info:1-[(3~{R})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
Cofactor(s):
5P9J/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 5P9J_8E8_A_2_Into_5P9J_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):7.56 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):10.19 [pKd]
Docking affinity (XScore Software):10.15 [pKd]
Docking affinity (DSX-Score Software):7.93 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):9.0 [pKd]

Useful files:

Alignment file with ligand : complex.pir