Protein/Ligand Complex result page :


Receptor Model:

Query sequenceNNSLVPKYHPNFWMDGKWRCCSQLEKLATGCAQYDPTKNASKKPLPPTPEDNRRPLWEPEETVVIALYDYQTNDPQELALRRNEEYCLLDSSEIHWWRVQ-DRNGHEGYVPSSYLVEKSPNNLETYEWYNKSISRDKAEKLLLDT-GKEGAFMVRDS-RTAGTYTVSVFTKAVVSENNPCIKHYHIKETNDNPKRYYVAEKYVFDSIPLLINYHQHNGGGLVTRLRYPVCFGRQKAPVTAGLRYGKWVIDPSELTFVQEIGSGQFGLVHLGYWLNKDKVAIKTIREGAMSEEDFIEEAEVMMKLSHPKLVQLYGVCLEQAPICLVFEFMEHGCLSDYLRTQ-RGLFAAETLLGMCLDVCEGMAYLEEACVIHRDLAARNCLVGENQVIKVSDFGMTRFVLDDQYTSSTGTKFPVKWASPEVFSFSRYSSKSDVWSFGVLMWEVFSEGKIPYENRSNSEVVEDISTGFRLYKPRLASTHVYQIMNHCWKERPEDRPAFSRLLRQLAEIAESGL
1QCF Chain:A (8-441)------------------------------------------------------------RIIVVALYDYEAIHHEDLSFQKGDQMVVLEES-GEWWKARSLATRKEGYIPSNYVARV--DSLETEEWFFKGISRKDAERQLLAPGNMLGSFMIRDSETTKGSYSLSVRDYD--PRQGDTVKHYKIRTLDNG--GFYISPRSTFSTLQELVDHYKKGNDGLCQKLSVPCMSS---KPQKP-WEKDAWEIPRESLKLEKKLGAGQFGEVWMATYNKHTKVAVKTMKPGSMSVEAFLAEANVMKTLQHDKLVKLHAVVT-KEPIYIITEFMAKGSLLDFLKSDEGSKQPLPKLIDFSAQIAEGMAFIEQRNYIHRDLRAANILVSASLVCKIADFGLARVIEDNEYTAREGAKFPIKWTAPEAINFGSFTIKSDVWSFGILLMEIVTYGRIPYPGMSNPEVIRALERGYRMPRPENCPEELYNIMMRCWKNRPEERPTFEYIQSVLDDFY----
Receptor file (based on 1QCF) :1QCF_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :1QCF
Information :PDB TYROSINE KINASE 04-MAY-99 XXXX

Ligand:

Ligand pdb file :1QCF_PP1_B_2.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :PP1_B_2
Ligand Type:non-polymer
Ligand Weight:281.360
Ligand Info:1-TER-BUTYL-3-P-TOLYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE
Cofactor(s):
1QCF/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 1QCF_PP1_B_2_Into_1QCF_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-1.57 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-4.80 [pKa]
Docking affinity (XScore Software):-8.23 [pKa]
Docking affinity (DSX-Score Software):-5.16 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-4.9 [pKa]

Useful files:

Alignment file with ligand : complex.pir