Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMPQLYIYIRLLGAYLFIISRVQGQNLDSMLHGTGMKSDSDQKKSENGVTLAPEDTLPFLKCYCSGHCPDDAINNTCITNGHCFAIIEEDDQGETTLASGCMKYEGSDFQCKDSPKAQLRRTIECCRTNLCNQYLQPTLPPVVIGPFFDGSIRWLVLLISMAVCIIAMIIFSSCFCYKHYCKSISSRRRYNRDLEQDEAFIPVGESLKDLIDQSQSSGSGSGLPLLVQRTIAKQIQMVRQVGKGRYGEVWMGKWRGEKVAVKVFFTT----EEASWFRETEIYQTVLMRHENILGFIAADIKGTGSWTQLYLITDYHENGSLYDFLKCA--TLDTRALLKLAYSAACGLCHLHTEIYGTQGKPAIAHRDLKSKNILIKKNGSCCIADLGLA-VKFNSDTNEVDVPLNTRVGTKRYMAPEVLD-ESLNKNHFQPYIMADIYSFGLIIWEMARRCITGGIVEEYQLPYYNMVPSDPSYEDMREVVCVKRLRPIVSN-RWNSDECLRAVLKLMSECWAHNPASRLTALRIKKTLAKMVESQDVKI
4WO5 Chain:B (33-287)----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------QITVGQRIGSGSFGTVYKGKWHGD-VAVKMLNVTAPTPQQLQAFK-NEVGVLRKTRHVNILLFMGYSTK-----PQLAIVTQWCEGSSLYHHLHASETKFEMKKLIDIARQTARGMDYLHAK--------SIIHRDLKSNNIFLHEDNTVKIGDFGLAT------------------GSILWMAPEVIRMQDSNPYSFQ----SDVYAFGIVLYEL----MTG------QLPYSNINNRD----QIIEMVGRGSLSPDLSKVRSN---CPKRMKRLMAECLKKKRDERPSFPRILAEIEELAREL----
Receptor file (based on 4WO5) :4WO5_CHAIN_B.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4WO5
Information :PDB TRANSFERASE/TRANSFERASE INHIBITOR 15-OCT-14 XXXX

Ligand:

Ligand pdb file :4WO5_324_B_4.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :324_B_4
Ligand Type:non-polymer
Ligand Weight:413.826
Ligand Info:N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}propane-1-sulfonamide
Cofactor(s):
4WO5/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4WO5_324_B_4_Into_4WO5_CHAIN_B.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):17.39 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):0 [pKa]
Docking affinity (XScore Software):-6.3 [pKa]
Docking affinity (DSX-Score Software):-0.33 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-3.3 [pKa]

Useful files:

Alignment file with ligand : complex.pir