Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMSTPTPPALDRDDPLGLDASLSSDEIAVRDTVRRFCAEHVTPHVAAWFEDGDLPVARDLAKQFGELGLLGMQLHGHGCGGASAVHYGLACRELEAADSGIRSLVSVQGSLAMFAIASFGSDEQKRQWLPGMATGDLLGCFGLTEPDVGSDPAAMKTRARRDGPD--WVITGGKMWITNGSVADVAIVWAATDDG-IRGFIVPTDTPGFTANTIGHKLSLRASITSELVLDNVRLPADAMLPGATGLRAPLACLSEARYGIVWGAMGAARSAWQCALDYARQRTQFGRPIAGFQLTQAKLVDMAVELHKGQLLSLHLGRLKDRVGLRPDQVSFGKLNNTREALKICRTARTILGGNGISLEYPVIRHMVNLESVLTYEGTPEMHQLVLGQAFTGLAAFR
1SIR Chain:A (3-390)-------EFDWQDPLVLEEQLTTDEILIRDTFRTYCQERLMPRI--LLANRNEVFHREIISEMGELGVLGPTIKGYGCAGVSSVAYGLLARELERVDSGYRSAMSVQSSLVMHPIYAYGSEEQRQKYLPQLAKGELLGCFGLTEPNSGSDPSSMETRAHYNSSNKSYTLNGTKTWITNSPMADLFVVWARCEDGCIRGFLLEKGMRGLSAPRIQGKFSLRASATGMIIMDGVEVPEENVLPGASSLGGPFGCLNNARYGIAWGVLGASEFCLHTARQYALDRMQFGVPLARNQLIQKKLADMLTEITLGLHACLQLGRLKDQDKAAPEMVSLLKRNNCGKALDIARQARDMLGGNGISDEYHVIRHAMNLEAVNTYEGTHDIHALILGRAITGIQAF-
Receptor file (based on 1SIR) :1SIR_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :1SIR
Information :PDB OXIDOREDUCTASE 01-MAR-04 XXXX

Ligand:

Ligand pdb file :1SIR_NBC_I_9.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :NBC_I_9
Ligand Type:non-polymer
Ligand Weight:882.622
Ligand Info:S-4-NITROBUTYRYL-COA
Cofactor(s):
1SIR/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 1SIR_NBC_I_9_Into_1SIR_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-4.50 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-4.21 [pKa]
Docking affinity (XScore Software):-6.45 [pKa]
Docking affinity (DSX-Score Software):-7.78 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-5.7 [pKa]

Useful files:

Alignment file with ligand : complex.pir