Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMSQPLFKKVAFIGLGLIGSSLARVIVVEKLATTIVASTRSQKTLEDAKSLGLIQEGFSDPVEAVKGADLVVLALPVRATQKVLEQIKPYLSEATIVTDVGSTKGNVVDAAKAVFGEDLPAGFVPGHPIAGIEHTGVHAGKVDLFANHKVILTPLPTSAEWAVEKLIQLWSAAKAEVICMDVAKHDEVLAHTSHLPHLMAFNLVEQLANREDNLDIFRYAAGGFRDFSRIAASDPQMWHDIFFANKTAILNAVDGFEKQLTVLRKLIENEDSHALMGLLGHAQAARQHFNHMLAKKPLMEKNKVTQQFSILPGNKAFKGKFTVPGDKSVSHRSIMFGAIAEGTTHVTGFLEGEDALATLQAFRDMGVSIEGPKNGEV-TIHGVGMHGLKAPASALYMGNSGTSMRLLSGMLSAQKFDSVMTGDASLSKRPMERIAKPLRLMGAQIQTTGEKGTP-PVSITGGQQLKGIQYDLPMASAQVKSGILLAGLWAEGETSVTEPEPTRDHTERMLRAFGYDVKTEGN-----KISLVGGGKLVGTNIQVPSDISSAAFFMVGAAITEGADVVLEAVGINPTRTGVIEILKQMGADLTVENERIAGGEPIADIHIKGSRTLKGIHMPEDQVPLAIDEFPALFIAAACAEGQTVLTGAAELRVKESDRIQVMADGLKIMGIDCTPTEDGIIIEGKGKSGDWSPIFAGGEIESHHDHRIAMSFSMAGLRTSGPITIHGTETVATSFPTFTELANRAGLTIEVSQ
2PQB Chain:A (10-445)------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------SSGLSGTVRIPGDKSISHRSFMFGGLASGETRITGLLEGEDVINTGKAMQAMGARIR--KEGDTWIIDGVGNGGLLAPEAPLDFGNAATGCRLTMGLVGVYDFDSTFIGDASLTKRPMGRVLNPLREMGVQVKS--EDGDRLPVTLRGPKTPTPITYRVPMASAQVKSAVLLAGLNTPGITTVIEPIMTRDHTEKMLQGFGANLTVETDADGVRTIRLEGRGKLTGQVIDVPGDPSSTAFPLVAALLVPGSDVTILNVLMNPTRTGLILTLQEMGADIEVINPRLAGGEDVADLRVRSS-TLKGVTVPEDRAPSMIDEYPILAVAAAFAEGATVMNGLEELRVKESDRLSAVANGLKLNGVDCDEGETSLVVRGR-PDGKGLGNASGAAVATHLDHRIAMSFLVMGLVSENPVTVDDATMIATSFPEFMDLMAGLGAKIELS-
Receptor file (based on 2PQB) :2PQB_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :2PQB
Information :PDB TRANSFERASE 01-MAY-07 XXXX

Ligand:

Ligand pdb file :2PQB_GG9_A_2.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :GG9_A_2
Ligand Type:non-polymer
Ligand Weight:458.156
Ligand Info:(3R,4S,5R)-5-[(1R)-1-CARBOXY-2,2-DIFLUORO-1-(PHOSPHONOOXY)ETHOXY]-4-HYDROXY-3-(PHOSPHONOOXY)CYCLOHEX-1-ENE-1-CARBOXYLIC ACID
Cofactor(s):
2PQB/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 2PQB_GG9_A_2_Into_2PQB_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):5.15 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):15.00 [pKd]
Docking affinity (XScore Software):10.2 [pKd]
Docking affinity (DSX-Score Software):7.02 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):9.3 [pKd]

Useful files:

Alignment file with ligand : complex.pir