Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMTARIQKGKLAIAKELYDFIENEALPGSGLDSETYWKNFEQVVVDLSPKNKALLAKRDELQAKIDEWHRNNKFE---LGAYKAFLTEIGYLLPEVEDFQITTENVDEEIALLAGPQLVVPVRNARYCLNAANARWGSLYDALYGFDVISEEGGAEKGKGYNPVRGAKVIEFAKNFLNEIFPLAQGSHADATKYAIEQNKIVVTLKDGTKTGLAHEAQFVGFNGEEANPSEVVLLSNGLHVIIEIDANSPIGQTDLAGVKDLTLEAAVTTIQDLEDSVAAVDAEEKVEGYRNWLGLMKGTLQESIEKNGKTIVRALNKDREIKNLIGGTTKLHGRSLMLLRNVGHLMTNPAIL-VDGEEIFEGIMDALVTPLLSIADIRSENENK---NSRKGSMYIVKPKMHGPEEVAFAVELFERAEQALGLPAKSLKIGIMDEERRTSVNLKNCIAAAKDRTIFINTGFMDRTGDEIHTSMEAAPVVRKEAVKTQKWIAAYENRNVAIGLKCGLQGKAQIGKGMWPKPDSMKDMLATKAAHPNAGASCAWVPSPTGAVLHAMHYHQVNVKARQDQLKAEEMLSLDDLLTPPFATDTNWSAEEINNELENNCQGILGYVVRWVDLGVGCSKVPDINNVGLMEDRATLRISSQHVANWLRHGIVTREQVEEVLKRMAKIVDEQNANDPLYKPMAANFETNIAFQAASDLIFKGCEQPSGYTEPLLHAARLKLKGYTGD
5ECV Chain:A (2-722)-TDRVSVGNLRIARVLYDFVNNEALPGTDIDPDSFWAGVDKVVADLTPQNQALLNARDELQAQIDKWHRRRVIEPIDMDAYRQFLTEIGYLLPEPDDFTITTSGVDAEITTTAGPQLVVPVLNARFALNAANARWGSLYDALYGTDVIPETDGAEKGPTYNKVRGDKVIAYARKFLDDSVPLSSGSFGDATGFTVQDGQLVVALPDKS-TGLANPGQFAGYTGAAESPTSVLLINHGLHIEILIDPESQVGTTDRAGVKDVILESAITTIMDFEDSVAAVDAADKVLGYRNWLGLNKGDLAA----------RVLNRDRNYTAPGGGQFTLPGRSLMFVRNVGHLMTNDAIVDTDGSEVFEGIMDALFTGLIAIHGLKASDVNGPLINSRTGSIYIVKPKMHGPAEVAFTCELFSRVEDVLGLPQNTMKIGIMDEERRTTVNLKACIKAAADRVVFINTGFLDRTGDEIHTSMEAGPMVRKGTMKSQPWILAYEDHNVDAGLAAGFSGRAQVGKGMWTMTELMADMVETKIAQPRAGASTAWVPSPTAATLHALHYHQVDVAAVQQGLAGKRRATIEQLLTIPLAKELAWAPDEIREEVDNNCQSILGYVVRWVDQGVGASKVPDIHDVALMEDRATLRISSQLLANWLRHGVITSADVRASLERMAPLVDRQNA---AYRPMAPNFDDSIAFLAAQELILSGAQQPNGYTEPILHRRRREFK-----
Receptor file (based on 5ECV) :5ECV_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :5ECV
Information :PDB TRANSFERASE/TRANSFERASE INHIBITOR 20-OCT-15 XXXX

Ligand:

Ligand pdb file :5ECV_5M2_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :5M2_A_3
Ligand Type:non-polymer
Ligand Weight:245.231
Ligand Info:(~{Z})-4-(4-methyl-1~{H}-indol-5-yl)-2-oxidanyl-4-oxidanylidene-but-2-enoic acid
Cofactor(s):
5ECV/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 5ECV_5M2_A_3_Into_5ECV_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):3.32 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):6.83 [pKd]
Docking affinity (XScore Software):6.35 [pKd]
Docking affinity (DSX-Score Software):5.76 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):5.6 [pKd]

Useful files:

Alignment file with ligand : complex.pir