Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMVIDFKQDILAPVATDFAAMDHLINEGISSKVGLVMSVSKHVVEAGGKRMRPIMCLLAARACGLDNMQNAQRLAAIIEMLHTATLVHDDVVDESGLRRGRPTANATWNNQTAVLVGDFLIARAFDLLVDLNNMTLLKDFSTGTCEIAEGEVLQLQSQHQPDTTEETYLKIIHGKTSRLFELATEGAAILAGQEA-YREPLRLFAGHFGNAFQIIDDILDYTSDAETLGKNIGDDLMEGKPTLPLISALAHSTGEEH---AIIRRSIATGGVDQLPKVIEIVQKSGALDYCQRRAQEETEAALQALSILPDTPYRQALINLTRLALHRIQ
3OYR Chain:B (21-344)--SGSVDRLVRLAEADMAGVNRLITDRMQSDVAIIPALAEHLIAAGGKRLRPLMTVAAARLAGADN-DHFQKLAAAVEFIHTATLLHDDVVDGSQLRRGKVAAHLIWGGAQSVLVGDFLFARAFELMVETNSMKALEILARASRVIAEGEVLQLMRSHDLNLSQAVYLEIIQAKTAELFAAASEAGAVSAGVDVAKSEALRDYGLNLGLAFQLADDALDYGGATETLGKNAGDDFREGKATLPLLLAIARSGPREAEFWERAIGRR-EQTEADFRRARELIIGSGALDATLDLAADYADKAKAALAMFPANDWREALEELADFAVSRR-
Receptor file (based on 3OYR) :3OYR_CHAIN_B.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3OYR
Information :PDB TRANSFERASE 23-SEP-10 XXXX

Ligand:

Ligand pdb file :3OYR_IPE_B_7.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :IPE_B_7
Ligand Type:non-polymer
Ligand Weight:246.093
Ligand Info:3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE
Cofactor(s):
3OYR/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3OYR_IPE_B_7_Into_3OYR_CHAIN_B.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):1.52 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):2.77 [pKd]
Docking affinity (XScore Software):5.14 [pKd]
Docking affinity (DSX-Score Software):4.49 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):3.5 [pKd]

Useful files:

Alignment file with ligand : complex.pir