Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMTARIQKGKLAIAKELYDFIENEALPGSGLDSETYWKNFEQVVVDLSPKNKALLAKRDELQAKIDEWHRNNKFE---LGAYKAFLTEIGYLLPEVEDFQITTENVDEEIALLAGPQLVVPVRNARYCLNAANARWGSLYDALYGFDVISEEGGAEKGKGYNPVRGAKVIEFAKNFLNEIFPLAQGSHADATKYAIEQNKIVVTLKDGTKTGLAHEAQFVGFNGEEANPSEVVLLSNGLHVIIEIDANSPIGQTDLAGVKDLTLEAAVTTIQDLEDSVAAVDAEEKVEGYRNWLGLMKGTLQESIEKNGKTIVRALNKDREIKNLIGGTTKLHGRSLMLLRNVGHLMTNPAIL-VDGEEIFEGIMDALVTPLLSIADIRSENENK---NSRKGSMYIVKPKMHGPEEVAFAVELFERAEQALGLPAKSLKIGIMDEERRTSVNLKNCIAAAKDRTIFINTGFMDRTGDEIHTSMEAAPVVRKEAVKTQKWIAAYENRNVAIGLKCGLQGKAQIGKGMWPKPDSMKDMLATKAAHPNAGASCAWVPSPTGAVLHAMHYHQVNVKARQDQLKAEEMLSLDDLLTPPFATDTNWSAEEINNELENNCQGILGYVVRWVDLGVGCSKVPDINNVGLMEDRATLRISSQHVANWLRHGIVTREQVEEVLKRMAKIVDEQNANDPLYKPMAANFETNIAFQAASDLIFKGCEQPSGYTEPLLHAARLKLKGYTGD
5DRC Chain:A (2-722)-TDRVSVGNLRIARVLYDFVNNEALPGTDIDPDSFWAGVDKVVADLTPQNQALLNARDELQAQIDKWHRRRVIEPIDMDAYRQFLTEIGYLLPEPDDFTITTSGVDAEITTTAGPQLVVPVLNARFALNAANARWGSLYDALYGTDVIPETDGAEKGPTYNKVRGDKVIAYARKFLDDSVPLSSGSFGDATGFTVQDGQLVVALPDKS-TGLANPGQFAGYTGAAESPTSVLLINHGLHIEILIDPESQVGTTDRAGVKDVILESAITTIMDFEDSVAAVDAADKVLGYRNWLGLNKGDLAAAV--------RVLNRDRNYTAPGGGQFTLPGRSLMFVRNVGHLMTNDAIVDTDGSEVFEGIMDALFTGLIAIHGLKASD--GPLINSRTGSIYIVKPKMHGPAEVAFTCELFSRVEDVLGLPQNTMKIGIMDEERRTTVNLKACIKAAADRVVFINTGFLDRTGDEIHTSMEAGPMVRKGTMKSQPWILAYEDHNVDAGLAAGFSGRAQVGKGMWTMTELMADMVETKIAQPRAGASTAWVPSPTAATLHALHYHQVDVAAVQQGLAGKRRATIEQLLTIPLAKELAWAPDEIREEVDNNCQSILGYVVRWVDQGVGASKVPDIHDVALMEDRATLRISSQLLANWLRHGVITSADVRASLERMAPLVDRQNAGDVAYRPMAPNFDDSIAFLAAQELILSGAQQPNGYTEPILHRRRREFK-----
Receptor file (based on 5DRC) :5DRC_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :5DRC
Information :PDB TRANSFERASE 15-SEP-15 XXXX

Ligand:

Ligand pdb file :5DRC_5ER_A_6.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :5ER_A_6
Ligand Type:non-polymer
Ligand Weight:231.204
Ligand Info:(2Z)-2-hydroxy-4-(1H-indol-3-yl)-4-oxobut-2-enoic acid
Cofactor(s):
5DRC/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 5DRC_5ER_A_6_Into_5DRC_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):4.30 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):5.78 [pKd]
Docking affinity (XScore Software):5.75 [pKd]
Docking affinity (DSX-Score Software):5.90 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):5.4 [pKd]

Useful files:

Alignment file with ligand : complex.pir