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 :C4_S1
Best Complexes choosen after comparative docking [pKd > 3] : 2 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C4_S1
Complex: DCS_C_3(1I2L) / Model_3(1I2L/A) = [5.6] Download849.0620.46MWCFKNGQPVETIPLLDRAFHYGDGCFTTIRVFQNKIELKARHWERLKLACQKLSLVADFELIEQSLQRLQNQNLVLNGTLKIVISRGEGDRGYSLPKHAADIYIWFYPKALEQFQPDFIQCGVLNQALGLTMPSLVGLKSLNRLEQVLLKKEADQQGWVEALVTDVQGYIVEGVSSNCFIRLNDRWITPELRYNGVHGVMRAEILVRMQHYGIACEVRIIELDEVPQIQSLFFCNALHPMRVVTQISEQILESQACLNLFHTLNLNQIH
Complex: PLP_A_2(1I2K) / Model_2(1I2K/A) = [4.1] Download521.8817.45MWCFKNGQPVETIPLLDRAFHYGDGCFTTIRVFQNKIELKARHWERLKLACQKLSLVADFELIEQSLQRLQNQNLVLNGTLKIVISRGEGDRGYSLPKHAADIYIWFYPKALEQFQPDFIQCGVLNQALGLTMPSLVGLKSLNRLEQVLLKKEADQQGWVEALVTDVQGYIVEGVSSNCFIRLNDRWITPELRYNGVHGVMRAEILVRMQHYGIACEVRIIELDEVPQIQSLFFCNALHPMRVVTQISEQILESQACLNLFHTLNLNQIH
Consensus
[pKd Mean = 4.85]		-685
(s=163)		18
(s=1)		MWCFKNGQPVETIPLLDRAFHYGDGCFTTIRVFQNKIELKARHWERLKLACQKLSLVADFELIEQSLQRLQNQNLVLNGTLKIVISRGEGDRGYSLPKHAADIYIWFYPKALEQFQPDFIQCGVLNQALGLTMPSLVGLKSLNRLEQVLLKKEADQQGWVEALVTDVQGYIVEGVSSNCFIRLNDRWITPELRYNGVHGVMRAEILVRMQHYGIACEVRIIELDEVPQIQSLFFCNALHPMRVVTQISEQILESQACLNLFHTLNLNQIH



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]
PHE27CG821[N], 4[C], 3[O],
PHE27CE22327[O], 14[C], 2[N],
PHE27CD1823[O], 5[C],
PHE27CZ2225[O], 15[C], 2[N],
PHE27CD21529[C], 2[N], 4[O],
PHE27CE11623[O], 1[N], 12[C],
THR28OG11322[P], 3[C], 8[O],
THR28CG2222[O],
THR29OG126211[O], 2[N], 11[C], 2[P],
THR29CG21622[N], 1[P], 7[C], 6[O],
ILE30CG2222[O],
LEU39CD1424[O],
ARG42CG121[O],
HIS43CD2622[P], 4[O],
HIS43ND1927[O], 2[P],
HIS43CG524[O], 1[P],
HIS43CE11228[O], 2[C], 2[P],
HIS43NE2922[P], 7[O],
ARG46NE1622[P], 6[C], 8[O],
ARG46CZ2521[N], 2[P], 13[C], 9[O],
ARG46CG422[O], 2[P],
ARG46CD926[O], 1[C], 2[P],
THR80OG1321[N], 1[C], 1[O],
THR80CG2621[N], 3[C], 2[O],
LYS82CG221[C], 1[O],
LYS82CE422[C], 1[N], 1[O],
LYS82CD421[N], 2[C], 1[O],
LYS82NZ321[C], 1[N], 1[O],
PRO109CG121[O],
LEU112CD2321[N], 1[C], 1[O],
LEU112CD1221[C], 1[O],
LEU112CG121[O],
LEU129CD1421[N], 3[C],
LEU129CD2222[C],
LEU129CG222[C],
LYS140CG3423[N], 2[P], 19[C], 10[O],
LYS140CE37212[O], 19[C], 2[P], 4[N],
LYS140CD37219[C], 2[P], 4[N], 12[O],
LYS140NZ37219[C], 2[P], 4[N], 12[O],
ARG144CD18212[C], 3[N], 3[O],
ARG144CZ1722[N], 13[C], 2[O],
ARG144NE1723[O], 12[C], 2[N],
ARG144CG923[O], 6[C],
GLN147OE11127[C], 2[N], 2[O],
GLN147CD1422[O], 10[C], 2[N],
GLN147CG2023[O], 3[N], 14[C],
GLN147NE21422[N], 10[C], 2[O],
LEU150CD1323[C],
LEU150CG121[C],
GLU161OE22022[O], 14[C], 4[N],
GLU161OE1322[C], 1[N],
GLU161CD121[C],
VAL164CG1121[C],
VAL164CG2222[C],
VAL172CG1221[N], 1[C],
GLU173OE122216[C], 2[N], 4[O],
GLU173CD2022[O], 2[N], 16[C],
GLU173CG1722[O], 13[C], 2[N],
GLU173OE219215[C], 2[N], 2[O],
VAL175CG2222[C],
VAL175CG11123[O], 2[N], 6[C],
SER176OG2724[O], 4[N], 19[C],
SER177OG2022[O], 15[C], 3[N],
ASN178ND22929[O], 2[N], 2[P], 16[C],
ASN178OD131210[O], 16[C], 2[P], 3[N],
ASN178CG3029[O], 16[C], 2[P], 3[N],
LEU192CG121[C],
LEU192CD2221[N], 1[C],
LEU192CD1725[C], 2[N],
VAL197CG22726[O], 3[N], 2[P], 16[C],
VAL197CG132210[O], 3[N], 2[P], 17[C],
HIS198ND1323[O],
VAL200CG21323[C], 2[P], 8[O],
VAL200CG11028[O], 2[P],
MET201SD722[P], 5[O],
MET201CG1222[C], 2[P], 8[O],
MET201CE822[P], 6[O],
ARG202CD1021[N], 5[C], 4[O],
ARG202CG823[C], 1[P], 4[O],
GLU204CD121[O],
GLU204CG222[O],
GLU204OE2121[O],
GLU204OE1222[O],
ILE205CG1323[O],
LEU206CD1222[O],
CYS235SG1526[C], 2[P], 7[O],
ASN236OD126210[O], 2[N], 12[C], 2[P],
ASN236ND23524[N], 2[P], 17[C], 12[O],
ASN236CG3424[N], 2[P], 17[C], 11[O],
LEU238CD11024[O], 2[N], 4[C],
LEU238CG1526[O], 2[P], 5[C], 2[N],
LEU238CD2923[O], 2[N], 3[C], 1[P],
HIS239NE2622[N], 3[C], 1[O],
HIS239CG423[O], 1[C],
HIS239CE12022[N], 1[P], 11[C], 6[O],
HIS239ND11922[N], 9[C], 2[P], 6[O],
HIS239CD2221[C], 1[O],
Total = 97



Download csv file of statistical distribution of contacts