Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMMKRRWSNNGGFAALKMLEESSSEVTSSSNGLVLSSDINMSPSSLDSPVYGDQEMWLCNDSASYNNSHQHSVITSLQGCTSSLPAQTTIIPLSALPNSNNASLNNQNQNYQNGNSMNTNLSVNTNNSVGGGGGGGGVPGMTSLNGLGGGGGSQVNNHNHSHNHLHHNSNSNHSNSSSHHTNGHMGIGGGGGGLSVNINGPNIVSNAQQLNSLQASQNGQVIHANIGIHSIISNGLNHHHHHHMNNSSMMHHTPRSESANSISSGRDDLSPSSSLNGFSTSDASDVKKIKKGPAPRLQEELCLVCGDRASGYHYNALTCEGCKGFFRRSVTKNAVYCCKFGHACEMDMYMRRKCQECRLKKCLAVGMRPECVVPENQCAMKRREKKAQKEKDKIQTSVCATEIKKEILDLMTCEPPSHPTCPLLPEDILAKCQARNIPPLSYNQLAVIYKLIWYQDGYEQPSEEDLKRIMSSPDENESQ-HDASFRHITEITILTVQLIVEFAKGLPAFTKIPQEDQITLLKACSSEVMMLRMARRYDHNSDSIFFANNRSYTRDSYKMAGM-ADNIEDLLHFCRQMYSMKVDNVEYALLTAIVIFS-DRPGLEEAELVEAIQSYYIDTLRIYILNRHCGDPMSLVFFAKLLSILTELRTLGNQNAEMCFSLKLKNRKLPKFLEEIWDVHAIPPSVQSHIQATQAEKAAQEAQATTSAISAAATSSSSINTSMATSSSSSLSPSAASTPNGGAVDYVGTDMSMSLVQSDNA
1UHL Chain:B (1-240)------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------MSPEQLGMIEKLVAAQQQCNRRSF---------------EARQQRFAHFTELAIVSVQEIVDFAKQLPGFLQLSREDQIALLKTSAIEVMLLETSRRYNPGSESIT---DFSYNREDFAKAGLQVEFINPIFEFSRAMNELQLNDAEFALLIAISIFSADRPNVQDQLQVERLQHTYVEALHAYVSIHH---PHDRLMFPRMLMKLVSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWDV----------------------------------------------------------------------------------
Receptor file (based on 1UHL) :1UHL_CHAIN_B.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :1UHL
Information :PDB DNA BINDING PROTEIN 03-JUL-03 XXXX

Ligand:

Ligand pdb file :1UHL_444_E_5.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :444_E_5
Ligand Type:non-polymer
Ligand Weight:481.332
Ligand Info:N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE
Cofactor(s):
1UHL/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 1UHL_444_E_5_Into_1UHL_CHAIN_B.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-2.35 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-2.97 [pKa]
Docking affinity (XScore Software):-5.16 [pKa]
Docking affinity (DSX-Score Software):-5.30 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-3.9 [pKa]

Useful files:

Alignment file with ligand : complex.pir