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] : 2 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: ACP_A_4(5X40) / Model_7(5X40/A) = [5.7] Download525.606.47MKEAIIEWKDFSFRYETQQEPTLQGIDLTIYKGEKVLIVGPSGSGKSTLGQCLNGIIPNIYKGHTYGEFLIKGQAAFDMSIYDKSHLVSTVLQDTDGQFIGLSVAEDLAFALENDVTALDEMKGRVYKWAEKLDLLPLLDQRPQDLSGGQKQRVSLAGVLIDESPILLFDEPLANLDPKSGQDIIELIDQIHKEEGTTTLIIEHRLEDVLHCPVDRIVLINDGRILFNGSPDQLLATDLLTQNGIREPLYLTTLRQLGVDLVKEEQLADLDNLSISKGQVQLRTELVKETPELQSLFRLEDVSFSYDDRPILKSLHLDIKKGEKIAIVGKNGAGKSTLAKALSSFIQTEGRYLWEGQDIKGDSVAERAERVGYVLQNPNQMISTNMIFDEVALGLRLRGVDEQEIETRVYETLKICGLYEFRNWPISALSFGQKKRVTIASILVLGAEIILLDEPTAGQDQKNYTEIMEFLEELHQQGHTIVMITHDMQLMLDYSDRALVMVDGELIADTDPASLLSNPELLVKANLKETSIFNLAKKLDVDPLALTAFYKERREGCKLN
Complex: ADP_A_4(2D2F) / Model_90(2D2F/A) = [4.5] Download1059.2514.62MKEAIIEWKDFSFRYETQQEPTLQGIDLTIYKGEKVLIVGPSGSGKSTLGQCLNGIIPNIYKGHTYGEFLIKGQAAFDMSIYDKSHLVSTVLQDTDGQFIGLSVAEDLAFALENDVTALDEMKGRVYKWAEKLDLLPLLDQRPQDLSGGQKQRVSLAGVLIDESPILLFDEPLANLDPKSGQDIIELIDQIHKEEGTTTLIIEHRLEDVLHCPVDRIVLINDGRILFNGSPDQLLATDLLTQNGIREPLYLTTLRQLGVDLVKEEQLADLDNLSISKGQVQLRTELVKETPELQSLFRLEDVSFSYDDRPILKSLHLDIKKGEKIAIVGKNGAGKSTLAKALSSFIQTEGRYLWEGQDIKGDSVAERAERVGYVLQNPNQMISTNMIFDEVALGLRLRGVDEQEIETRVYETLKICGLYEFRNWPISALSFGQKKRVTIASILVLGAEIILLDEPTAGQDQKNYTEIMEFLEELHQQGHTIVMITHDMQLMLDYSDRALVMVDGELIADTDPASLLSNPELLVKANLKETSIFNLAKKLDVDPLALTAFYKERREGCKLN
Consensus
[pKd Mean = 5.10]		-792
(s=266)		10
(s=4)		MKEAIIEWKDFSFRYETQQEPTLQGIDLTIYKGEKVLIVGPSGSGKSTLGQCLNGIIPNIYKGHTYGEFLIKGQAAFDMSIYDKSHLVSTVLQDTDGQFIGLSVAEDLAFALENDVTALDEMKGRVYKWAEKLDLLPLLDQRPQDLSGGQKQRVSLAGVLIDESPILLFDEPLANLDPKSGQDIIELIDQIHKEEGTTTLIIEHRLEDVLHCPVDRIVLINDGRILFNGSPDQLLATDLLTQNGIREPLYLTTLRQLGVDLVKEEQLADLDNLSISKGQVQLRTELVKETPELQSLFRLEDVSFSYDDRPILKSLHLDIKKGEKIAIVGKNGAGKSTLAKALSSFIQTEGRYLWEGQDIKGDSVAERAERVGYVLQNPNQMISTNMIFDEVALGLRLRGVDEQEIETRVYETLKICGLYEFRNWPISALSFGQKKRVTIASILVLGAEIILLDEPTAGQDQKNYTEIMEFLEELHQQGHTIVMITHDMQLMLDYSDRALVMVDGELIADTDPASLLSNPELLVKANLKETSIFNLAKKLDVDPLALTAFYKERREGCKLN



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]
TYR306CD11025[C], 5[N],
TYR306CZ1025[C], 5[N],
TYR306CE21125[N], 6[C],
TYR306CG1226[C], 1[O], 5[N],
TYR306CE11025[N], 5[C],
TYR306CD21327[C], 1[O], 5[N],
ASP307OD1723[N], 4[C],
ASP307CG925[N], 4[C],
ASP307OD21125[N], 6[C],
ARG309CZ1323[N], 3[O], 7[C],
ARG309CG1523[O], 9[C], 3[N],
ARG309CD1823[O], 10[C], 5[N],
ARG309NE1624[N], 9[C], 3[O],
ILE311CG22329[O], 9[C], 2[P], 3[N],
ILE311CG12225[N], 10[C], 6[O], 1[P],
ILE311CD12225[N], 1[P], 10[C], 6[O],
LEU312CD21624[C], 2[P], 10[O],
LEU312CG623[C], 3[O],
LEU312CD1222[O],
ILE327CG2222[O],
ASN331ND21621[C], 11[O], 4[P],
ASN331CG1624[P], 1[C], 11[O],
ASN331OD11328[O], 1[C], 4[P],
LYS335CE2021[C], 5[P], 14[O],
LYS335NZ2322[C], 16[O], 5[P],
LYS335CG2322[C], 16[O], 5[P],
LYS335CD1925[P], 1[C], 13[O],
SER336OG2624[C], 16[O], 5[P], 1[N],
THR337CG234214[C], 13[O], 3[P], 4[N],
THR337OG151220[C], 4[P], 19[O], 8[N],
LYS340CG625[O], 1[P],
LYS340CD1426[O], 3[C], 2[P], 3[N],
LYS340CE1723[N], 7[O], 5[C], 2[P],
LYS340NZ2629[C], 8[O], 2[P], 7[N],
PHE345CE21925[N], 4[O], 9[C], 1[P],
PHE345CZ1825[N], 8[C], 4[O], 1[P],
PHE345CG522[N], 3[C],
PHE345CD21322[O], 6[C], 5[N],
PHE345CE11324[N], 1[P], 4[C], 4[O],
PHE345CD1522[N], 3[C],
ILE346CD1522[C], 1[O], 2[N],
GLN376NE21121[C], 3[P], 7[O],
GLN376CD1223[P], 1[C], 8[O],
GLN376OE11321[C], 3[P], 9[O],
GLN376CG822[P], 1[C], 5[O],
ASP453CG1223[P], 1[C], 8[O],
ASP453OD21421[C], 9[O], 4[P],
ASP453OD11925[P], 1[C], 13[O],
GLU454OE21123[P], 1[C], 7[O],
GLU454OE1724[O], 1[C], 2[P],
GLU454CD821[C], 5[O], 2[P],
GLU454CG821[C], 2[P], 5[O],
PRO455CD121[O],
PRO455CG423[O], 1[P],
ILE484CG1625[O], 1[P],
ILE484CD11228[O], 1[C], 3[P],
ILE484CG21421[C], 10[O], 3[P],
HIS486CG721[C], 1[P], 5[O],
HIS486NE2921[C], 2[P], 6[O],
HIS486CD2821[C], 5[O], 2[P],
HIS486ND11021[C], 6[O], 3[P],
HIS486CE11027[O], 1[C], 2[P],
MET501SD521[P], 4[O],
MET501CG222[O],
MET501CE624[O], 1[C], 1[P],
ASP503OD1121[O],
Total = 66



Download csv file of statistical distribution of contacts