Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMTARIQKGKLAIAKELYDFIENEALPGSGLDSETYWKNFEQVVVDLSPKNKALLAKRDELQAKIDEWHRNNKFE--LGAYKAFLTEIGYLLPEVEDFQITTENVDEEIALLAGPQLVVPVRNARYCLNAANARWGSLYDALYGFDVISEEGGAEKGKGYNPVRGAKVIEFAKNFLNEIFPLAQGSHADATKYAIEQNKIVVTLKDGTKTGLAHEAQFVGFNGEEANPSEVVLLSNGLHVIIEIDANSPIGQTDLAGVKDLTLEAAVTTIQDLEDSVAAVDAEEKVEGYRNWLGLMKGTLQESIEKNGKTIVRALNKDREIKNLIGGTTKLHGRSLMLLRNVGHLMTNPAIL-VDGEEIFEGIMDALVTPLLSIADIRSENENK--NSRKGSMYIVKPKMHGPEEVAFAVELFERAEQALGLPAKSLKIGIMDEERRTSVNLKNCIAAAKDRTIFINTGFMDRTGDEIHTSMEAAPVVRKEAVKTQKWIAAYENRNVAIGLKCGLQGKAQIGKGMWPKPDSMKDMLATKAAHPNAGASCAWVPSPTGAVLHAMHYHQVNVKARQDQLKAEEMLSLDDLLTPPFATDTNWSAEEINNELENNCQGILGYVVRWVDLGVGCSKVPDINNVGLMEDRATLRISSQHVANWLRHGIVTREQVEEVLKRMAKIVDEQNANDPLYKPMAANFETNIAFQAASDLIFKGCEQPSGYTEPLLHAARLKLKGYTGD
3SB0 Chain:A (2-722)-TDRVSVGNLRIARVLYDFVNNEALPGTDIDPDSFWAGVDKVVADLTPQNQALLNARDELQAQIDKWHRRR---IDMDAYRQFLTEIGYLLPEPDDFTITTSGVDAEITTTAGPQLVVPVLNARFALNAANARWGSLYDALYGTDVIPETDGAEKGPTYNKVRGDKVIAYARKFLDDSVPLSSGSFGDATGFTVQDGQLVVALPDKS-TGLANPGQFAGYTGAAESPTSVLLINHGLHIEILIDPESQVGTTDRAGVKDVILESAITTIMDFEDSVAAVDAADKVLGYRNWLGLNKGDLAA----------RVLNRDRNYTAPGGGQFTLPGRSLMFVRNVGHLMTNDAIVDTDGSEVFEGIMDALFTGLIAIHGLKASD---LINSRTGSIYIVKPKMHGPAEVAFTCELFSRVEDVLGLPQNTMKIGIMDEERRTTVNLKACIKAAADRVVFINTGFLDRTGDEIHTSMEAGPMVRKGTMKSQPWILAYEDHNVDAGLAAGFSGRAQVGKGMWTMTELMADMVETKIAQPRAGASTAWVPSPTAATLHALHYHQVDVAAVQQGLAGKRRATIEQLLTIPLAKELAWAPDEIREEVDNNCQSILGYVVRWVDQGVGASKVPDIHDVALMEDRATLRISSQLLANWLRHGVITSADVRASLERMAPLVDRQNAGDVAYRPMAPNFDDSIAFLAAQELILSGAQQPNGYTEPILHRRRREFK-----
Receptor file (based on 3SB0) :3SB0_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3SB0
Information :PDB TRANSFERASE/TRANSFERASE INHIBITOR 03-JUN-11 XXXX

Ligand:

Ligand pdb file :3SB0_I93_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :I93_A_3
Ligand Type:non-polymer
Ligand Weight:258.633
Ligand Info:4-(2-CHLORO-6-FLUORO-3-METHYLPHENYL)-2,4-DIOXOBUTANOIC ACID
Cofactor(s):
3SB0/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3SB0_I93_A_3_Into_3SB0_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):3.78 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):4.96 [pKd]
Docking affinity (XScore Software):7.25 [pKd]
Docking affinity (DSX-Score Software):5.45 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):5.4 [pKd]

Useful files:

Alignment file with ligand : complex.pir