Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMPHPRRYHSSERGSRGSYREHYRSRKHKRRRSRSWSSSSDRTRRRRREDSYHVRSRSSYDDRSSDRRVYDRRYCGSYRRNDYSRDRGDAYYDTDYRHSYEYQRENSSYRSQRSSRRKHRRRRRRSRTFSRSSSQHSSRRAKSVEDDAEGHLIYHVGDWLQERYEIVSTLGEGTFGRVVQCVDHRRGGARVALKIIKNVEKYKEAARLEINVLEKINEKDPDNKNLCVQMFDWFDYHGHMCISFELLGLSTFDFLKD-NNYLPYPIHQVRHMAFQLCQAVKFLHDNKLTHTDLKPENILFVNSDYELTYNLEKKRDERSVKSTAVRVVDFGSAT--FDHEHHSTIVSTRHYRAPEVILELGWSQPCDVWSIGCIIFEYYVGFTLFQTHDNREHLAMMERILGPIPSRMIRK-TRKQKYFYRGR----LDWDENTSAGRY-VRENCKPLRRYLT------SEAEEHHQLFDLIESMLEYEPAKRLTLGEALQHPFFARLRAEPPNKLWDSSRDISR
4IIR Chain:A (15-348)-------------------------------------------------------------------------------------------------------------------------------------------------DAEGYYRVNIGEVLDKRYNVYGYTGQG--SNVVRARDNARANQEVAVKIIRNNELMQKTGLKELEFLKKLNDADPDDKFHCLRLFRHFYHKQHLCLVFEPLSMNLREVLKKYGKDVGLHIKAVRSYSQQLFLALKLLKRCNILHADIKPDNILVNES------------------KTILKLCDFGSASHVADNDITPYLVS-RFYRAPEIIIGKSYDYGIDMWSVGCTLYELYTGKILFPGKTNNHMLKLAMDLKGKMPNKMIRKGVFKDQHFDQNLNFMYIE------REKVTVMSTINPTKDLLADLILPEDQRKKVHQLKDLLDQILMLDPAKRISINQALQHAFIQE------------------
Receptor file (based on 4IIR) :4IIR_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4IIR
Information :PDB TRANSFERASE 20-DEC-12 XXXX

Ligand:

Ligand pdb file :4IIR_ANP_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :ANP_A_3
Ligand Type:non-polymer
Ligand Weight:506.199
Ligand Info:PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
Cofactor(s):
4IIR/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4IIR_ANP_A_3_Into_4IIR_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-2.10 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-3.40 [pKa]
Docking affinity (XScore Software):-7.56 [pKa]
Docking affinity (DSX-Score Software):-5.81 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-4.7 [pKa]

Useful files:

Alignment file with ligand : complex.pir