Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMANFTPVNGSSGNQSVRLVTSSSHNRYETVEMVFIATVTGSLSLVTVVGNILVMLSIKVNRQLQTVNNYFLFSLACADLIIGAFSMNLYTVYIIKGYWPLGAVVCDLWLALDYVVSNASVMNLLIISFDRYFCVTKPLTYPARRTTKMAGLMIAAAWVLSFVLWAPAILFWQFVVGKRTVPDNQCFIQFLSNPAVTFGTAIAAFYLPVVIMTVLYIHI-------SLASRSRVHKHRPEGPKEKKAKTLAFLKSPLMKQSVKKPPPGEAAREELRNGKLEEAPPPALPPPPRPVADKDTSNESSSGSATQNTKERPATELSTTEATTPAMPAPPLQPRALNPA-SRWSKIQIVTKQTGNECVTAIEIVPATPAGMRPAANVARKFASIARNQVRKKRQMAARERKVTRTIFAILLAFILTWTPYNVMVLVNTFCQSCIPDTVWSIGYWLCYVNSTINPACYALCNATFKKTFRHLLLCQYRNIGTAR
4U16 Chain:B (11-399)------------------------------QVVFIAFLTGFLALVTIIGNILVIVAFKVNKQLKTVNNYFLLSLACADLIIGVISMNLFTTYIIMNRWALGNLACDLWLSIDYVASNASVMNLLVISFDRYFSITRPLTYRAKRTTKRAGVMIGLAWVISFVLWAPAILFWQYFVGKRTVPPGECFIQFLSEPTITFGTAIAAFYMPVTIMTILYWRIYKETEKMNIFEMLRIDEGGGSGGDEAE---------KLFNQDVD-----AAVRGILRNAKLKPV-YDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEA-------------AVNLAKSRWY------NQTPNR---AKRVITTFRTGTWDAYLI--------------------KEKKAAQTLSAILLAFIITWTPYNIMVLVNTFCDSCIPKTYWNLGYWLCYINSTVNPVCYALCNKTFRTTFKTLL-----------
Receptor file (based on 4U16) :4U16_CHAIN_B.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4U16
Information :PDB MEMBRANE PROTEIN/INHIBITOR 15-JUL-14 XXXX

Ligand:

Ligand pdb file :4U16_3C0_B_7.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :3C0_B_7
Ligand Type:non-polymer
Ligand Weight:318.387
Ligand Info:N-methyl scopolamine
Cofactor(s):
4U16/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4U16_3C0_B_7_Into_4U16_CHAIN_B.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-5.84 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-7.85 [pKa]
Docking affinity (XScore Software):-5.33 [pKa]
Docking affinity (DSX-Score Software):-6.97 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-6.5 [pKa]

Useful files:

Alignment file with ligand : complex.pir