Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMTARIQKGKLAIAKELYDFIENEALPGSGLDSETYWKNFEQVVVDLSPKNKALLAKRDELQAKIDEWHRNNKFE---LGAYKAFLTEIGYLLPEVEDFQITTENVDEEIALLAGPQLVVPVRNARYCLNAANARWGSLYDALYGFDVISEEGGAEKGKGYNPVRGAKVIEFAKNFLNEIFPLAQGSHADATKYAIEQNKIVVTLKDGTKTGLAHEAQFVGFNGEEANPSEVVLLSNGLHVIIEIDANSPIGQTDLAGVKDLTLEAAVTTIQDLEDSVAAVDAEEKVEGYRNWLGLMKGTLQESIEKNGKTIVRALNKDREIKNLIGGTTKLHGRSLMLLRNVGHLMTNPAIL-VDGEEIFEGIMDALVTPLLSIADIRSENENK--NSRKGSMYIVKPKMHGPEEVAFAVELFERAEQALGLPAKSLKIGIMDEERRTSVNLKNCIAAAKDRTIFINTGFMDRTGDEIHTSMEAAPVVRKEAVKTQKWIAAYENRNVAIGLKCGLQGKAQIGKGMWPKPDSMKDMLATKAAHPNAGASCAWVPSPTGAVLHAMHYHQVNVKARQDQLKAEEMLSLDDLLTPPFATDTNWSAEEINNELENNCQGILGYVVRWVDLGVGCSKVPDINNVGLMEDRATLRISSQHVANWLRHGIVTREQVEEVLKRMAKIVDEQNANDPLYKPMAANFETNIAFQAASDLIFKGCEQPSGYTEPLLHAARLKLKGYTGD
3SAZ Chain:A (2-722)-TDRVSVGNLRIARVLYDFVNNEALPGTDIDPDSFWAGVDKVVADLTPQNQALLNARDELQAQIDKWHRRRVIEPIDMDAYRQFLTEIGYLLPEPDDFTITTSGVDAEITTTAGPQLVVPVLNARFALNAANARWGSLYDALYGTDVIPETDGAEKGPTYNKVRGDKVIAYARKFLDDSVPLSSGSFGDATGFTVQDGQLVVALPDKS-TGLANPGQFAGYTGAAESPTSVLLINHGLHIEILIDPESQVGTTDRAGVKDVILESAITTIMDFEDSVAAVDAADKVLGYRNWLGLNKGDLAA--------FLRVLNRDRNYTAPGGGQFTLPGRSLMFVRNVGHLMTNDAIVDTDGSEVFEGIMDALFTGLIAIHGLKASD---LINSRTGSIYIVKPKMHGPAEVAFTCELFSRVEDVLGLPQNTMKIGIMDEERRTTVNLKACIKAAADRVVFINTGFLDRTGDEIHTSMEAGPMVRKGTMKSQPWILAYEDHNVDAGLAAGFSGRAQVGKGMWTMTELMADMVETKIAQPRAGASTAWVPSPTAATLHALHYHQVDVAAVQQGLAGKRRATIEQLLTIPLAKELAWAPDEIREEVDNNCQSILGYVVRWVDQGVGASKVPDIHDVALMEDRATLRISSQLLANWLRHGVITSADVRASLERMAPLVDRQNA--VAYRPMAPNFDDSIAFLAAQELILSGAQQPNGYTEPILHRRRREFK-----
Receptor file (based on 3SAZ) :3SAZ_CHAIN_A.gz

Template (Experimental Origine of Ligand):

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

Ligand:

Ligand pdb file :3SAZ_043_A_2.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :043_A_2
Ligand Type:non-polymer
Ligand Weight:271.067
Ligand Info:4-(3-BROMOPHENYL)-2,4-DIOXOBUTANOIC ACID
Cofactor(s):
3SAZ/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3SAZ_043_A_2_Into_3SAZ_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):3.45 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):5.42 [pKd]
Docking affinity (XScore Software):7.03 [pKd]
Docking affinity (DSX-Score Software):5.39 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):5.3 [pKd]

Useful files:

Alignment file with ligand : complex.pir