Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMGACVCVHVFRLLLCSRFFLFAVPSSSPAPPSRVSCPSSQKAFLRARVCVPRRASRCGSGSSRHRAPVARIRTFTRIAHSPKALSKYCPFTPLSTSSCFSRFAFFRPPFPLPTLQVMSEKSVRSRRPLSVSRASARASAASRPQLHRTVSSDGASPSQATAPMYRPLRYVGRGSFGVVLLAEEVHTGVKVAIKRVHYDAR---LHNREVAILNSVLVDNPRHQQPSHTVVDSNDASRLPGGAARASSTSFLSASSSSHTVEDVHLWPGTHHPNIVELLDFYVTYDTASSEQALGPDMVGVGGASAGFESLPSHHPAAHRYPLSGGSGAASTNAPPVSAPLAAFAYLEMVMSYLPMDLCYVKKYYFRFHDMPTMVTSSSPSPLASPEQAAAELLSGELPEGTADRPPASPKHAGTGCNGSNSSRHSSTGGSGGDAFNHLPLRWVKVVLFQLARALAFMHVRHVCHRDLKPANVLVDPDT-GRVQVCDFGSAKQIARPAEEKNVSYICSRYYRAPELLFGALHYGCAVDMWSFGCIAAELLRESGKPLFRGCTSIDQMAELFKVLGAPSKREMYAMNPQCAEALLRTRAMHRHQSLDTDPHSGSGGGVRQDRSCGLELEVDYQAEEEDDVELRGGAQQGGYDVDGHGDFLRDALDDGISSQASASPGMATASPPSSCTKDPRDYKTAFSAPPSTAATATLDDVAPTPFEEYYDVLKVHAIPWRRLFPADTPTEAVALVASLLCYAPDKRLTAAELVEHPFFDDLFSAADAQLGAVGRDTATAMASGTTNSPSEDDGVASAALRLPNGRLMPLSMFQVTEVERGLYTDAFLTRMARQAELVAAAMKQDEYP
4AZF Chain:A (94-322)--------------------------------------------------------------------------------------------------------------------------------------------------------------HVAYRYEVLKVIGKGSFGQVVKAYDHKVHQHVALKMVRNEKRFHRQAAEEIRILEHL------------------------------------------------RKQDKDNTMNVIHMLENFTFR-----------------------------------------------------------NHICMTFELLSMNLYELIKKNK---------------------------------------------------------------------FQGFSLPLVRKFAHSILQCLDALHKNRIIHCDLKPENILLKQQGRSGIKVIDFGSSCYEHQ----RVYTYIQSRFYRAPEVILGA-RYGMPIDMWSLGCILAELLT--GYPLLPGEDEGDQLACMIELLGMPSQ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
Receptor file (based on 4AZF) :4AZF_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4AZF
Information :PDB TRANSFERASE 25-JUN-12 XXXX

Ligand:

Ligand pdb file :4AZF_3RA_A_2.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :3RA_A_2
Ligand Type:non-polymer
Ligand Weight:307.308
Ligand Info:5-(1,3-BENZODIOXOL-5-YLMETHYL)-2-(PHENYLAMINO)-4H-IMIDAZOL-4-ONE
Cofactor(s):
4AZF/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4AZF_3RA_A_2_Into_4AZF_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):4.15 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):5.39 [pKd]
Docking affinity (XScore Software):5.82 [pKd]
Docking affinity (DSX-Score Software):5.98 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):5.3 [pKd]

Useful files:

Alignment file with ligand : complex.pir