Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMSTTVIILAAGKGTRMRSQLPKVLQPLAGRPLLGHVIKTAKQLLAENIITIYGHGGDHVKKTFAQENIQWVEQAEQLGTGHAVQMTLPVLPKDGISLILYGDVPLARQTTLEQLIEASNKTGIGMITLHVDNPTGYGRIVRQDGKIQAIVEHKDATEAQRQIQEINTGIYCVSNAKLHEWLPKLSNENAQGEYYLTDIVAMAVADGLEIASIQPELAFEVEGVNDRLQLAALEREFQKQQAKELMQQGVTFADPARFDLRGTVKVGHDVRIDVNVIIEGDCELGDFVEIGAGCILKNTTIAAGTKVQAYSVFDGAVVGENTQIGPFARLRPGAKLANEVHIGNFVEVKNTTIGLGSKANHFTYLGDAEIGAESNIGAGTITCNYDGANKHKTTIGDAVFIGSNSSLVAPVTIGNGATVGAGSVITKDVAEQSLSFERAQQISKANYQRPQKLKK
3TWD Chain:A (4-221)---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------LERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRP-----
Receptor file (based on 3TWD) :3TWD_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3TWD
Information :PDB TRANSFERASE/TRANSFERASE INHIBITOR 21-SEP-11 XXXX

Ligand:

Ligand pdb file :3TWD_GOB_A_4.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :GOB_A_4
Ligand Type:non-polymer
Ligand Weight:499.537
Ligand Info:4-({5-[(4-AMINOPHENYL)(PHENYL)SULFAMOYL]-2,4-DIMETHOXYPHENYL}AMINO)-4-OXOBUTANOIC ACID
Cofactor(s):
3TWD/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3TWD_GOB_A_4_Into_3TWD_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):3.56 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):0.66 [pKd]
Docking affinity (XScore Software):7.21 [pKd]
Docking affinity (DSX-Score Software):5.37 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):4.2 [pKd]

Useful files:

Alignment file with ligand : complex.pir