Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMRKILVTNALPYANGPIHMGHLLGYIQADIWVRAMRAMGHDVTYVCADDAHGTAIMLRAEANGISPEEQIANVQKEHIRDFDGFGVHFDHYDSTHSDVNKARSTDIYIKNREAGNIAVRPVTQLFDPEKGMFLSDRFIKGTCPKCKSEDQYGDSCEVCGTTYNATELLNPRSTLSGATPVEKSSDHYFFKLPNFAEYLQKWTRDEGRLPLSIANKLDEWFEAGLADWDISRDAPYFGFEIPDAPNKYFYVWVDAPIGYMSSFENYIKTKRPDLNFDDFWKKDSQNEVYHFIGKDIVYFHALFWPAMLEGANYRTPTGLFVNGFLTVNGQKMSKSRGTFIKAETYLQHLNPEYLRYYFASKLSDKVEDSDLNLDDFVQKVNSDLVGKVVNIASRCAKFINSSFNNTLSSTCAESDLVQSFIDAGDSIAAAYEAREFSTAIREIMALADRANQYIDEKKPWALAKQEGQEQQVLDVCSVGINLFRQLAVYLAPVLSTLAQQVQDFLKLESFDFESRKQILVSHEIAQFQPLMQRVDPKAVAAMVDASKESLGAPAPQATKAAKKEKSAEKKVAPTSAVGEAEIIGIEDFLKVDLRVAQVVEAGTVEGSDKLLQLTLDVGEAEPRNVFSGIRSQYAPEDLKGKLVVMVANLAPRKMRFGISNGMVLAAGNGEGIFIISPDSGAKPGDKVS
3H9B Chain:A (18-560)-KKILVTCASPYANGSIHLGHMLEHIQADVWVRYQRMRGHEVNFICADDAHGTPIMLKAQQLGITPEQMIGEMSQEHQTDFAGFNISYDNYHSTHSEENRQLSELIYSRLKENGFIKNRTISQLYDPEKGMFLPDRFVKGTCPKCKSPDQYGDNCEVCGATYSPTELIEPKSVVSGATPVMRDSEHFFFDLPSFSEMLQAWTR-SGALQEQVANKMQEWFESGLQQWDISRDAPYFGFEIPNAPGKYFYVWLDAPIGLMGSFKNLCDKRGDSVSFDEYWKKDSTAELYHFIGKDIVYFLSLFWPAMLEGSNFRKPSNLFVHGYVTVNGAKMSKSRGTFIKASTWLNHFDADSLRYYYTAKLSSRIDDIDLNLEDFVQRVNADIVNKVVNLASRNAGFINKRFDGVLASELADPQLYKTFTDAAEVIGEAWESREFGKAVREIMALADLANRYVDEQAPWVVAKQEGRDADLQAICSMGINLFRVLMTYLKPVLPKLTERAEAFLNTE-LTWDGIQQPLLGHKVNPFKALYNRIDMRQVEALVEASK---------------------------------------------------------------------------------------------------------------------------------------------
Receptor file (based on 3H9B) :3H9B_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3H9B
Information :PDB LIGASE 30-APR-09 XXXX

Ligand:

Ligand pdb file :3H9B_NOT_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :NOT_A_3
Ligand Type:non-polymer
Ligand Weight:172.186
Ligand Info:6-AZIDO-L-NORLEUCINE
Cofactor(s):
3H9B/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3H9B_NOT_A_3_Into_3H9B_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):0 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):0 [pKd]
Docking affinity (XScore Software):3.73 [pKd]
Docking affinity (DSX-Score Software):4.71 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):4.2 [pKd]

Useful files:

Alignment file with ligand : complex.pir