Binding Site Information :
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Information extracted from the bests complexes created by comparative docking.



Prediction Binding Site :


Binding Site Prediction
[Download fasta file] - [Download text file]

Binding Site Number :C2_S1
Best Complexes choosen after comparative docking [pKd > 3] : 1 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: PLP_D_4(1ECX) / Model_77(1ECX/B) = [3.9] Download549.4710.35MPSNNLEGMNEVKTIYLDHAATTPMHPQVIEAMTAIMQDTFGNPSSIHGFGRHAHEKLETARQIIADSLQAKPHEIIFNSGGTEGDNTAILETAFSRQKEGRHLITTAIEHPAVLNTMKYLETKGFDVTYLPVDEKGNLSIEEVKKALREDTILVSVMYGNNEIGNLMPIKEIGELLADHPAYFHTDAVQAYGNQTIHPEELGIDLLSISAHKINGPKGVGFLYKRDGVNIPALLLGGEQEEKRRAGTENLAGIWGMAKAVELLSPEEREARNNKYKGFQQLILDTLEANEIPYQVNGDLTNKLPHVLNLRLIGEANDLLLMKLDLNGVAISTGSACTAGNIEPSHVLEAMYGEDTPILKESIRISFGLGNTEDDIQYFLDQLVRAVKK
Consensus
[pKd Mean = 3.90]		-549
(s=0)		10
(s=0)		MPSNNLEGMNEVKTIYLDHAATTPMHPQVIEAMTAIMQDTFGNPSSIHGFGRHAHEKLETARQIIADSLQAKPHEIIFNSGGTEGDNTAILETAFSRQKEGRHLITTAIEHPAVLNTMKYLETKGFDVTYLPVDEKGNLSIEEVKKALREDTILVSVMYGNNEIGNLMPIKEIGELLADHPAYFHTDAVQAYGNQTIHPEELGIDLLSISAHKINGPKGVGFLYKRDGVNIPALLLGGEQEEKRRAGTENLAGIWGMAKAVELLSPEEREARNNKYKGFQQLILDTLEANEIPYQVNGDLTNKLPHVLNLRLIGEANDLLLMKLDLNGVAISTGSACTAGNIEPSHVLEAMYGEDTPILKESIRISFGLGNTEDDIQYFLDQLVRAVKK



Statistical distribution of contacts between receptors and ligands in all complexes :
(only contacts < 8A are taken into consideration)


Res_NameRes_NumRes_AtNb_ContactsNb_ComplexesNb[At_Ligand]
THR22OG1111[O],
ASN79CG111[O],
ASN79OD1212[O],
ASN79ND2111[O],
SER80OG111[O],
THR83CG2811[P], 4[O], 3[C],
THR83OG11314[O], 7[C], 1[N], 1[P],
ASP86CG1011[N], 1[P], 6[C], 2[O],
ASP86OD1712[O], 4[C], 1[N],
ASP86OD21112[O], 7[C], 1[P], 1[N],
GLU110OE1111[C],
GLU110OE2312[C], 1[N],
GLU110CD111[C],
HIS111CD21515[O], 8[C], 1[P], 1[N],
HIS111CG1418[C], 4[O], 1[N], 1[P],
HIS111CE11515[O], 8[C], 1[P], 1[N],
HIS111ND11511[N], 1[P], 8[C], 5[O],
HIS111NE21518[C], 5[O], 1[P], 1[N],
PRO112CD1018[C], 1[O], 1[N],
PRO112CG111[C],
VAL114CG2511[N], 4[C],
MET158CG312[C], 1[N],
MET158SD511[N], 1[O], 3[C],
MET158CE816[C], 1[O], 1[N],
ASN161ND2111[C],
ASN161CG211[C], 1[O],
ASN161OD1311[O], 2[C],
ASN162ND2911[O], 7[C], 1[N],
ASN162CG1018[C], 1[O], 1[N],
ASN162OD11011[O], 8[C], 1[N],
GLU163CG111[O],
ASP187CG1111[N], 8[C], 2[O],
ASP187OD11112[O], 8[C], 1[N],
ASP187OD21111[N], 2[O], 8[C],
VAL189CG11511[N], 1[P], 8[C], 5[O],
VAL189CG21511[N], 1[P], 5[O], 8[C],
GLN190NE21111[N], 8[C], 2[O],
GLN190OE1711[N], 5[C], 1[O],
GLN190CD917[C], 1[O], 1[N],
GLN190CG911[O], 7[C], 1[N],
SER208OG211[N], 1[C],
SER210OG1411[P], 1[N], 7[C], 5[O],
HIS212CD2911[P], 4[C], 4[O],
HIS212ND1811[P], 3[C], 4[O],
HIS212CG712[C], 4[O], 1[P],
HIS212NE21211[P], 6[C], 5[O],
HIS212CE11115[C], 5[O], 1[P],
LYS213CD1515[O], 8[C], 1[P], 1[N],
LYS213CE1511[P], 1[N], 8[C], 5[O],
LYS213CG1411[N], 1[P], 8[C], 4[O],
LYS213NZ1518[C], 5[O], 1[N], 1[P],
LYS218CG111[O],
LYS218CD111[O],
ARG364CZ111[O],
Total = 54



Download csv file of statistical distribution of contacts