Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMTARIQKGKLAIAKELYDFIENEALPGSGLDSETYWKNFEQVVVDLSPKNKALLAKRDELQAKIDEWHRNNKFE---LGAYKAFLTEIGYLLPEVEDFQITTENVDEEIALLAGPQLVVPVRNARYCLNAANARWGSLYDALYGFDVISEEGGAEKGKGYNPVRGAKVIEFAKNFLNEIFPLAQGSHADATKYAIEQNKIVVTLKDGTKTGLAHEAQFVGFNGEEANPSEVVLLSNGLHVIIEIDANSPIGQTDLAGVKDLTLEAAVTTIQDLEDSVAAVDAEEKVEGYRNWLGLMKGTLQESIEKNGKTIVRALNKDREIKNLIGGTTKLHGRSLMLLRNVGHLMTNPAIL-VDGEEIFEGIMDALVTPLLSIADIRSENENK---NSRKGSMYIVKPKMHGPEEVAFAVELFERAEQALGLPAKSLKIGIMDEERRTSVNLKNCIAAAKDRTIFINTGFMDRTGDEIHTSMEAAPVVRKEAVKTQKWIAAYENRNVAIGLKCGLQGKAQIGKGMWPKPDSMKDMLATKAAHPNAGASCAWVPSPTGAVLHAMHYHQVNVKARQDQLKAEEMLSLDDLLTPPFATDTNWSAEEINNELENNCQGILGYVVRWVDLGVGCSKVPDINNVGLMEDRATLRISSQHVANWLRHGIVTREQVEEVLKRMAKIVDEQNANDPLYKPMAANFETNIAFQAASDLIFKGCEQPSGYTEPLLHAARLKLKGYTGD
3S9I Chain:A (2-722)-TDRVSVGNLRIARVLYDFVNNEALPGTDIDPDSFWAGVDKVVADLTPQNQALLNARDELQAQIDKWHRRRVIEPIDMDAYRQFLTEIGYLLPEPDDFTITTSGVDAEITTTAGPQLVVPVLNARFALNAANARWGSLYDALYGTDVIPETDGAEKGPTYNKVRGDKVIAYARKFLDDSVPLSSGSFGDATGFTVQDGQLVVALPDKS-TGLANPGQFAGYTGAAESPTSVLLINHGLHIEILIDPESQVGTTDRAGVKDVILESAITTIMDFEDSVAAVDAADKVLGYRNWLGLNKGDLAA---------LRVLNRDRNYTAPGGGQFTLPGRSLMFVRNVGHLMTNDAIVDTDGSEVFEGIMDALFTGLIAIHGLKASD--GPLINSRTGSIYIVKPKMHGPAEVAFTCELFSRVEDVLGLPQNTMKIGIMDEERRTTVNLKACIKAAADRVVFINTGFLDRTGDEIHTSMEAGPMVRKGTMKSQPWILAYEDHNVDAGLAAGFSGRAQVGKGMWTMTELMADMVETKIAQPRAGASTAWVPSPTAATLHALHYHQVDVAAVQQGLAGKRRATIEQLLTIPLAKELAWAPDEIREEVDNNCQSILGYVVRWVDQGVGASKVPDIHDVALMEDRATLRISSQLLANWLRHGVITSADVRASLERMAPLVDRQNA-DVAYRPMAPNFDDSIAFLAAQELILSGAQQPNGYTEPILHRRRREFK-----
Receptor file (based on 3S9I) :3S9I_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3S9I
Information :PDB TRANSFERASE/TRANSFERASE INHIBITOR 01-JUN-11 XXXX

Ligand:

Ligand pdb file :3S9I_XI7_A_2.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :XI7_A_2
Ligand Type:non-polymer
Ligand Weight:192.171
Ligand Info:2-4-DIOXO-4-PHENYLBUTANOIC ACID
Cofactor(s):
3S9I/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3S9I_XI7_A_2_Into_3S9I_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):3.71 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):5.64 [pKd]
Docking affinity (XScore Software):5.88 [pKd]
Docking affinity (DSX-Score Software):5.24 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):5.1 [pKd]

Useful files:

Alignment file with ligand : complex.pir