Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMKVAIVHNKEAKTIEVTERLNALLEQAGIQRDDHEPELVISVGGDGTLLSAFHHYSHCLNDVRFLGVHTGHLGFYTDWRDYELEELVDSLRTNREQSVSYPLLDVRISYLDETPDQHFLALNESTIKRANRTMVADVYIKNELFESFRGDGLTISTPTGSTAYNKSVGGAVIHPSINAFQLAEIASLNNRVFRTLGSPIVIAHDEWLEIKLENTEDYLVTVDQLNVAKANIRSIYYRIAEERIHFASYRHMHFWHRVKDAFISED
2I29 Chain:A (1-263)MKYMITSKGDEKSDLLRLNMIAGFGEYDMEYDDVEPEIVISIGGDGTFLSAFHQYEERLDEIAFIGIHT---GFYADWRPAEADKLVKLLAKGEYQKVSYPLLKTTVKY-----EATYLALNESTVKSSGGPFVVDVVINDIHFERFRGDGLCMSTPSGTTAYNKSLGGALMHPSIEAMQLTEMASINNRVYRTIGSPLVFPKHHVVSLQPVNDKDFQISVDHLSILHRDVQEIRYEVSAKKIHFARFRSFPFWRRVHDSFIE--
Receptor file (based on 2I29) :2I29_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :2I29
Information :PDB TRANSFERASE 16-AUG-06 XXXX

Ligand:

Ligand pdb file :2I29_NAD_A_2.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :NAD_A_2
Ligand Type:non-polymer
Ligand Weight:663.430
Ligand Info:NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Cofactor(s):
2I29/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 2I29_NAD_A_2_Into_2I29_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):4.75 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):5.75 [pKd]
Docking affinity (XScore Software):11.13 [pKd]
Docking affinity (DSX-Score Software):7.23 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):7.2 [pKd]

Useful files:

Alignment file with ligand : complex.pir