Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMANFTPVNGSSGNQSVRLVTSSSHNRYETVEMVFIATVTGSLSLVTVVGNILVMLSIKVNRQLQTVNNYFLFSLACADLIIGAFSMNLYTVYIIKGYWPLGAVVCDLWLALDYVVSNASVMNLLIISFDRYFCVTKPLTYPARRTTKMAGLMIAAAWVLSFVLWAPAILFWQFVVGKRTVPDNQCFIQFLSNPAVTFGTAIAAFYLPVVIMTVLYIHI-------SLASRSRVHKHRPEGPKEKKAKTLAFLKSPLMKQSVKKPPPGEAAREELRNGKLEEAPPPALPPPPRPVADKDTSNESSSGSATQNTKERPATELSTTEATTPAMPAPPLQPRALNPA-SRWSKIQIVTKQTGNECVTAIEIVPATPAGMRPAANVARKFASIARNQVRKKRQMAARERKVTRTIFAILLAFILTWTPYNVMVLVNTFCQSCIPDTVWSIGYWLCYVNSTINPACYALCNATFKKTFRHLLLCQYRNIGTAR
4U15 Chain:B (11-399)------------------------------QVVFIAFLTGFLALVTIIGNILVIVAFKVNKQLKTVNNYFLLSLACADLIIGVISMNLFTTYIIMNRWALGNLACDLWLSIDYVASNASVMNLLVISFDRYFSITRPLTYRAKRTTKRAGVMIGLAWVISFVLWAPAILFWQYFVGKRTVPPGECFIQFLSEPTITFGTAIAAFYMPVTIMTILYWRIYKETEKMNIFEMLRIDEGGGSGGDEAE---------KLFNQDVD-----AAVRGILRNAKLKPV-YDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEA-------------AVNLAKSRWY------NQTPNR---AKRVITTFRTGTWDAYLI--------------------KEKKAAQTLSAILLAFIITWTPYNIMVLVNTFCDSCIPKTYWNLGYWLCYINSTVNPVCYALCNKTFRTTFKTLL-----------
Receptor file (based on 4U15) :4U15_CHAIN_B.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4U15
Information :PDB MEMBRANE PROTEIN/INHIBITOR 15-JUL-14 XXXX

Ligand:

Ligand pdb file :4U15_0HK_B_9.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :0HK_B_9
Ligand Type:non-polymer
Ligand Weight:392.512
Ligand Info:(1R,2R,4S,5S,7S)-7-{[hydroxy(dithiophen-2-yl)acetyl]oxy}-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nonane
Cofactor(s):
4U15/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4U15_0HK_B_9_Into_4U15_CHAIN_B.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-6.69 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-9.51 [pKa]
Docking affinity (XScore Software):-5.92 [pKa]
Docking affinity (DSX-Score Software):-8.01 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-7.5 [pKa]

Useful files:

Alignment file with ligand : complex.pir