Protein/Ligand Complex result page :


Receptor Model:

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

Template (Experimental Origine of Ligand):

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

Ligand:

Ligand pdb file :2PQC_RC1_A_2.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :RC1_A_2
Ligand Type:non-polymer
Ligand Weight:406.176
Ligand Info:[3R-[3A,4A,5B(R*)]]-5-(1-CARBOXY-1-PHOSPHONOETHOXY)-4-HYDROXY-3-(PHOSPHONOOXY)-1-CYCLOHEXENE-1-CARBOXYLIC ACID
Cofactor(s):
2PQC/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 2PQC_RC1_A_2_Into_2PQC_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):2.77 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):9.50 [pKd]
Docking affinity (XScore Software):9.46 [pKd]
Docking affinity (DSX-Score Software):5.97 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):6.9 [pKd]

Useful files:

Alignment file with ligand : complex.pir