Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMANFTPVNGSSGNQSVRLVTSSSHNRYETVEMVFIATVTGSLSLVTVVGNILVMLSIKVNRQLQTVNNYFLFSLACADLIIGAFSMNLYTVYIIKGYWPLGAVVCDLWLALDYVVSNASVMNLLIISFDRYFCVTKPLTYPARRTTKMAGLMIAAAWVLSFVLWAPAILFWQFVVGKRTVPDNQCFIQFLSNPAVTFGTAIAAFYLPVVIMTVLY--IHISLASRSRVHKHR-PEGPKEKKAKTLAFLKSPLMKQSVKKPPPGEAAREELRNGKLEEAPPPALPPPPRPVADKDTSNESSSGSATQNTKERPATELSTTEATTPAMPAPPLQPRALNPASRWSKIQIVTKQTGNECVTAIEIVPATPAGMRPAANVARKFASIARNQVRKKRQMAARERKVTRTIFAILLAFILTWTPYNVMVLVNTFCQSCIPDTVWSIGYWLCYVNSTINPACYALCNATFKKTFRHLLLCQYRNIGTAR
4U14 Chain:A (11-443)------------------------------QVVFIAFLTGFLALVTIIGNILVIVAFKVNKQLKTVNNYFLLSLACADLIIGVISMNLFTTYIIMNRWALGNLACDLWLSIDYVASNASVMNLLVISFDRYFSITRPLTYRAKRTTKRAGVMIGLAWVISFVLWAPAILFWQYFVGKRTVPPGECFIQFLSEPTITFGTAIAAFYMPVTIMTILYWRIYKETEKMNCFEMLRIDEGLRLKIYKDCEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDV--DAAVRGILRNAKLKPVYD-SLDAVRRCALINMVFQMGETGVAGFTNSLRMLQQKRWDE--AAVNLAKSRWYNQCP--NRAKRVITTFRTGTWDAYLI--KEKKAAQTLSAILLAFIITWTPYNIMVLVNTFCDSCIPKTYWNLGYWLCYINSTVNPVCYALCNKTFRTTFKTLLL----------
Receptor file (based on 4U14) :4U14_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4U14
Information :PDB MEMBRANE PROTEIN 15-JUL-14 XXXX

Ligand:

Ligand pdb file :4U14_0HK_A_2.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :0HK_A_2
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):
4U14/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4U14_0HK_A_2_Into_4U14_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-6.08 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-8.35 [pKa]
Docking affinity (XScore Software):-5.71 [pKa]
Docking affinity (DSX-Score Software):-7.80 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-7.0 [pKa]

Useful files:

Alignment file with ligand : complex.pir