Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMVMQFQGLENPIQISPHCSCTPSGFFMEMMSMKPAKGVLTEQVAGPLGQNLEVEPYSQYSNVQFPQVQPQISSSSYYSNLGFYPQQPEEWYSPGIYELRRMPAETLYQGETEVAEMPVTKKPRMGASAGRIKGDELCVVCGDRASGYHYNALTCEGCKGFFRRSITKNAVYKCKNGGNCVMDMYMRRKCQECRLRKCKEMGMLAECMYTGLLTEIQCKSKRLRKNVKQHADQTVNEDSEGRDLRQVTSTTKSCREKTELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEEFSAEENFLILTEMATNHVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSGHSDLLEERIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFNHHHAEMLMSWRVNDHKFTPLLCEIWDVQ
4WVD Chain:B (2-211)------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------LTPDQQTLLHFIMDSYNKQRMPQEITNKILKEEFSAEENFLILTEMATNHVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSGHSDLLEERIRNS--SDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFNHHHAEMLMSW------------------
Receptor file (based on 4WVD) :4WVD_CHAIN_B.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4WVD
Information :PDB TRANSCRIPTION 05-NOV-14 XXXX

Ligand:

Ligand pdb file :4WVD_IVM_B_14.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :IVM_B_14
Ligand Type:non-polymer
Ligand Weight:875.093
Ligand Info:(2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside
Cofactor(s):
4WVD/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4WVD_IVM_B_14_Into_4WVD_CHAIN_B.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):0.33 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-2.67 [pKa]
Docking affinity (XScore Software):-7.81 [pKa]
Docking affinity (DSX-Score Software):-6.74 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-5.7 [pKa]

Useful files:

Alignment file with ligand : complex.pir