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] : 5 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: XMP_A_2(5UPX) / Model_123(5UPX/A) = [6.8] Download893.1916.53MSNWDTKFLKKGFTFDDVLLIPAESHVLPNDADLTTKLADNLTLNIPIITAAMDTVTESQMAIAIARAGGLGVIHKNMSIAQQADEVRKVKRSENGVIIDPFFLTPEHTIAEADELMGRYRISGVPVVETLENRKLVGILTNRDLRFISDYNQPISNHMTSENLVTAPVGTDLATAESILQEHRIEKLPLVDEEGSLSGLITIKDIEKVIEFPNAAKDEFGRLLVAGAVGVTSDTFERAEALFEAGADAIVIDTAHGHSAGVLRKIAEIRAHFPDRTLIAGNIATAEGARALYEAGVDVVKVGIGPGSICTTRVIAGVGVPQVTAIYDAAAVAREYGKTIIADGGIKYSGDIVKALAAGGNAVMLGSMFAGTDEAPGETEIFQGRKFKTYRGMGSIAAMKKGSSDRYFQGSVNEANKLVPEGIEGRVAYKGAAADIVFQMIGGIRSGMGYCGAANLKELHDNAQFIEMSGAGLKESHPHDVQITNEAPNYSM
Complex: NAJ_A_4(4QNE) / Model_92(4QNE/A) = [5.8] Download1639.0220.93MSNWDTKFLKKGFTFDDVLLIPAESHVLPNDADLTTKLADNLTLNIPIITAAMDTVTESQMAIAIARAGGLGVIHKNMSIAQQADEVRKVKRSENGVIIDPFFLTPEHTIAEADELMGRYRISGVPVVETLENRKLVGILTNRDLRFISDYNQPISNHMTSENLVTAPVGTDLATAESILQEHRIEKLPLVDEEGSLSGLITIKDIEKVIEFPNAAKDEFGRLLVAGAVGVTSDTFERAEALFEAGADAIVIDTAHGHSAGVLRKIAEIRAHFPDRTLIAGNIATAEGARALYEAGVDVVKVGIGPGSICTTRVIAGVGVPQVTAIYDAAAVAREYGKTIIADGGIKYSGDIVKALAAGGNAVMLGSMFAGTDEAPGETEIFQGRKFKTYRGMGSIAAMKKGSSDRYFQGSVNEANKLVPEGIEGRVAYKGAAADIVFQMIGGIRSGMGYCGAANLKELHDNAQFIEMSGAGLKESHPHDVQITNEAPNYSM
Complex: 39H_A_6(4QM1) / Model_62(4QM1/B) = [5.2] Download1779.4022.45MSNWDTKFLKKGFTFDDVLLIPAESHVLPNDADLTTKLADNLTLNIPIITAAMDTVTESQMAIAIARAGGLGVIHKNMSIAQQADEVRKVKRSENGVIIDPFFLTPEHTIAEADELMGRYRISGVPVVETLENRKLVGILTNRDLRFISDYNQPISNHMTSENLVTAPVGTDLATAESILQEHRIEKLPLVDEEGSLSGLITIKDIEKVIEFPNAAKDEFGRLLVAGAVGVTSDTFERAEALFEAGADAIVIDTAHGHSAGVLRKIAEIRAHFPDRTLIAGNIATAEGARALYEAGVDVVKVGIGPGSICTTRVIAGVGVPQVTAIYDAAAVAREYGKTIIADGGIKYSGDIVKALAAGGNAVMLGSMFAGTDEAPGETEIFQGRKFKTYRGMGSIAAMKKGSSDRYFQGSVNEANKLVPEGIEGRVAYKGAAADIVFQMIGGIRSGMGYCGAANLKELHDNAQFIEMSGAGLKESHPHDVQITNEAPNYSM
Complex: IMP_A_2(1ZFJ) / Model_1(1ZFJ/A) = [5.1] Download862.8017.31MSNWDTKFLKKGFTFDDVLLIPAESHVLPNDADLTTKLADNLTLNIPIITAAMDTVTESQMAIAIARAGGLGVIHKNMSIAQQADEVRKVKRSENGVIIDPFFLTPEHTIAEADELMGRYRISGVPVVETLENRKLVGILTNRDLRFISDYNQPISNHMTSENLVTAPVGTDLATAESILQEHRIEKLPLVDEEGSLSGLITIKDIEKVIEFPNAAKDEFGRLLVAGAVGVTSDTFERAEALFEAGADAIVIDTAHGHSAGVLRKIAEIRAHFPDRTLIAGNIATAEGARALYEAGVDVVKVGIGPGSICTTRVIAGVGVPQVTAIYDAAAVAREYGKTIIADGGIKYSGDIVKALAAGGNAVMLGSMFAGTDEAPGETEIFQGRKFKTYRGMGSIAAMKKGSSDRYFQGSVNEANKLVPEGIEGRVAYKGAAADIVFQMIGGIRSGMGYCGAANLKELHDNAQFIEMSGAGLKESHPHDVQITNEAPNYSM
Complex: NAD_B_8(4X3Z) / Model_88(4X3Z/B) = [5.0] Download1823.2818.52MSNWDTKFLKKGFTFDDVLLIPAESHVLPNDADLTTKLADNLTLNIPIITAAMDTVTESQMAIAIARAGGLGVIHKNMSIAQQADEVRKVKRSENGVIIDPFFLTPEHTIAEADELMGRYRISGVPVVETLENRKLVGILTNRDLRFISDYNQPISNHMTSENLVTAPVGTDLATAESILQEHRIEKLPLVDEEGSLSGLITIKDIEKVIEFPNAAKDEFGRLLVAGAVGVTSDTFERAEALFEAGADAIVIDTAHGHSAGVLRKIAEIRAHFPDRTLIAGNIATAEGARALYEAGVDVVKVGIGPGSICTTRVIAGVGVPQVTAIYDAAAVAREYGKTIIADGGIKYSGDIVKALAAGGNAVMLGSMFAGTDEAPGETEIFQGRKFKTYRGMGSIAAMKKGSSDRYFQGSVNEANKLVPEGIEGRVAYKGAAADIVFQMIGGIRSGMGYCGAANLKELHDNAQFIEMSGAGLKESHPHDVQITNEAPNYSM
Consensus
[pKd Mean = 5.58]		-1399
(s=430)		19
(s=2)		MSNWDTKFLKKGFTFDDVLLIPAESHVLPNDADLTTKLADNLTLNIPIITAAMDTVTESQMAIAIARAGGLGVIHKNMSIAQQADEVRKVKRSENGVIIDPFFLTPEHTIAEADELMGRYRISGVPVVETLENRKLVGILTNRDLRFISDYNQPISNHMTSENLVTAPVGTDLATAESILQEHRIEKLPLVDEEGSLSGLITIKDIEKVIEFPNAAKDEFGRLLVAGAVGVTSDTFERAEALFEAGADAIVIDTAHGHSAGVLRKIAEIRAHFPDRTLIAGNIATAEGARALYEAGVDVVKVGIGPGSICTTRVIAGVGVPQVTAIYDAAAVAREYGKTIIADGGIKYSGDIVKALAAGGNAVMLGSMFAGTDEAPGETEIFQGRKFKTYRGMGSIAAMKKGSSDRYFQGSVNEANKLVPEGIEGRVAYKGAAADIVFQMIGGIRSGMGYCGAANLKELHDNAQFIEMSGAGLKESHPHDVQITNEAPNYSM



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]
PHE15CE1151[O],
MET53CE46520[C], 8[N], 2[P], 16[O],
MET53CG40514[O], 2[P], 6[N], 18[C],
MET53SD42516[O], 18[C], 2[P], 6[N],
THR55OG1351[C], 2[N],
VAL56CG1351[C], 2[O],
VAL56CG21558[O], 5[C], 2[P],
VAL231CG243518[C], 4[N], 4[P], 17[O],
VAL231CG129513[C], 3[N], 2[P], 11[O],
THR232OG12052[N], 1[P], 8[C], 9[O],
THR232CG23853[N], 4[P], 15[C], 16[O],
SER233OG252[O],
ASP234OD1151[O],
ASP234OD2151[O],
THR235CG2151[O],
VAL251CG1252[O],
ILE252CG2352[C], 1[O],
ASP253CG4755[N], 3[P], 21[C], 18[O],
ASP253OD252525[C], 3[P], 6[N], 18[O],
ASP253OD156521[O], 27[C], 5[N], 3[P],
THR254CG26353[P], 7[N], 34[C], 19[O],
THR254OG179512[N], 4[P], 40[C], 23[O],
HIS256CG59512[O], 2[P], 10[N], 35[C],
HIS256CD264538[C], 2[P], 11[N], 13[O],
HIS256NE258511[N], 2[P], 32[C], 13[O],
HIS256ND154510[N], 2[P], 31[C], 11[O],
HIS256CE150510[O], 2[P], 9[N], 29[C],
SER259OG3755[O], 22[C], 10[N],
VAL262CG11354[O], 3[N], 6[C],
VAL262CG236519[C], 8[N], 1[P], 8[O],
LYS265CE151[O],
LYS265CG452[C], 2[O],
ASN282OD132510[O], 4[N], 18[C],
ASN282CG40520[C], 8[N], 12[O],
ASN282ND248528[C], 8[N], 12[O],
LYS301CE1757[O], 8[C], 2[N],
LYS301CG852[N], 2[C], 4[O],
LYS301CD854[C], 4[O],
LYS301NZ3154[N], 18[C], 9[O],
ILE304CG220513[C], 3[N], 4[O],
ILE304CD121512[C], 5[N], 4[O],
ILE304CG11252[O], 8[C], 2[N],
PRO306CD3551[P], 5[N], 19[C], 10[O],
PRO306CG32512[O], 13[C], 2[P], 5[N],
SER308OG25510[O], 2[P], 3[N], 10[C],
ILE309CG22559[O], 10[C], 2[P], 4[N],
ILE309CD168522[O], 33[C], 11[N], 2[P],
ILE309CG145515[O], 20[C], 8[N], 2[P],
CYS310SG60534[C], 14[N], 12[O],
THR311OG11654[N], 9[C], 3[O],
THR311CG2953[O], 2[N], 4[C],
THR312CG241513[N], 22[C], 6[O],
THR312OG173515[O], 2[P], 16[N], 40[C],
ARG313NE353[O],
ARG313CZ252[O],
ARG313CD252[O],
ARG313CG451[C], 3[O],
VAL318CG2251[C], 1[N],
VAL318CG1252[C],
ILE341CG2252[O],
ASP343OD25052[P], 8[N], 24[C], 16[O],
ASP343OD139513[O], 18[C], 6[N], 2[P],
ASP343CG44516[O], 6[N], 2[P], 20[C],
ILE346CD1551[P], 4[O],
ILE346CG2654[O], 2[P],
ILE346CG1852[P], 6[O],
LYS347CD151[O],
LYS347CG351[P], 2[O],
MET364SD2352[N], 10[C], 11[O],
MET364CG22510[C], 2[P], 10[O],
MET364CE1056[C], 4[O],
LEU365CD1252[O],
LEU365CD21158[O], 2[P], 1[C],
LEU365CG654[O], 2[P],
SER367OG1252[P], 2[C], 8[O],
MET368CG852[P], 6[O],
MET368SD252[O],
PHE369CG151[O],
PHE369CD1151[O],
PHE369CD2151[O],
TYR390CZ34512[O], 2[P], 4[N], 16[C],
TYR390CE126510[C], 2[P], 3[N], 11[O],
TYR390CD11357[O], 3[C], 2[P], 1[N],
TYR390CG752[P], 1[C], 4[O],
TYR390CD21357[O], 1[N], 2[P], 3[C],
TYR390CE228511[O], 11[C], 4[N], 2[P],
ARG391CG452[O], 2[N],
MET393CE3259[O], 2[N], 21[C],
MET393CG66538[C], 11[N], 17[O],
MET393SD3659[O], 22[C], 5[N],
SER395OG854[C], 2[N], 2[O],
MET399CG30511[O], 2[P], 1[N], 16[C],
MET399CE2652[P], 3[N], 13[C], 8[O],
MET399SD3451[N], 1[P], 19[C], 13[O],
LYS417NZ952[O], 4[C], 3[N],
LYS417CE551[N], 2[C], 2[O],
LYS417CD351[N], 1[C], 1[O],
LEU418CG151[C],
LEU418CD2352[C], 1[O],
VAL419CG1451[N], 3[C],
GLU421OE262512[O], 34[C], 3[P], 13[N],
GLU421OE184546[C], 3[P], 15[N], 20[O],
GLU421CG64517[O], 3[P], 11[N], 33[C],
GLU421CD76520[O], 41[C], 3[P], 12[N],
ILE423CD1151[O],
ILE423CG1351[C], 2[O],
ILE423CG2151[O],
Total = 107



Download csv file of statistical distribution of contacts