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] : 3 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: ATP_A_5(2BEK) / Model_2(2BEK/A) = [8.0] Download1049.9730.17MAQIIAIANQKGGVGKTTTAVNLAASLAVLKKRVLLVDIDSQGNATMGSGIQKNDLLYSITDVLLGEVPIETAIQKAEVGYKVLGSNRELSGVELAIAEQEGREFILKNALSEIRDSFDYIIVDCAPSLSLITVNALAAVDGVIIPMQCEYYALEGLADLTQTIDRIQKALNPDLEIIGVLRTMYDVRNALTRDVSAELEQYFGKKLYDTVIPRNVRLAEAPAHGLPVIYFEKSSKGAVAYLNLAAEMLKKSKVKKGSKV
Complex: ADP_A_2(2BEJ) / Model_1(2BEJ/A) = [7.4] Download918.0625.39MAQIIAIANQKGGVGKTTTAVNLAASLAVLKKRVLLVDIDSQGNATMGSGIQKNDLLYSITDVLLGEVPIETAIQKAEVGYKVLGSNRELSGVELAIAEQEGREFILKNALSEIRDSFDYIIVDCAPSLSLITVNALAAVDGVIIPMQCEYYALEGLADLTQTIDRIQKALNPDLEIIGVLRTMYDVRNALTRDVSAELEQYFGKKLYDTVIPRNVRLAEAPAHGLPVIYFEKSSKGAVAYLNLAAEMLKKSKVKKGSKV
Complex: ANP_B_5(5IF9) / Model_25(5IF9/B) = [6.2] Download988.1015.45MAQIIAIANQKGGVGKTTTAVNLAASLAVLKKRVLLVDIDSQGNATMGSGIQKNDLLYSITDVLLGEVPIETAIQKAEVGYKVLGSNRELSGVELAIAEQEGREFILKNALSEIRDSFDYIIVDCAPSLSLITVNALAAVDGVIIPMQCEYYALEGLADLTQTIDRIQKALNPDLEIIGVLRTMYDVRNALTRDVSAELEQYFGKKLYDTVIPRNVRLAEAPAHGLPVIYFEKSSKGAVAYLNLAAEMLKKSKVKKGSKV
Consensus
[pKd Mean = 7.20]		-985
(s=53)		23
(s=6)		MAQIIAIANQKGGVGKTTTAVNLAASLAVLKKRVLLVDIDSQGNATMGSGIQKNDLLYSITDVLLGEVPIETAIQKAEVGYKVLGSNRELSGVELAIAEQEGREFILKNALSEIRDSFDYIIVDCAPSLSLITVNALAAVDGVIIPMQCEYYALEGLADLTQTIDRIQKALNPDLEIIGVLRTMYDVRNALTRDVSAELEQYFGKKLYDTVIPRNVRLAEAPAHGLPVIYFEKSSKGAVAYLNLAAEMLKKSKVKKGSKV



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]
ASN9O333[O],
ASN9ND2131[O],
ASN9CG131[O],
ASN9OD1131[O],
GLN10C131[O],
GLN10O131[O],
LYS11CA131[O],
LYS11C736[O], 1[P],
LYS11O1337[O], 1[N], 5[P],
GLY12O1339[O], 1[N], 3[P],
GLY12N1033[P], 6[O], 1[N],
GLY12CA1935[P], 13[O], 1[N],
GLY12C2035[P], 14[O], 1[N],
GLY13N3538[P], 3[C], 1[N], 23[O],
GLY13O3036[P], 14[O], 2[N], 8[C],
GLY13C3931[N], 6[C], 24[O], 8[P],
GLY13CA41326[O], 6[C], 1[N], 8[P],
VAL14C3236[P], 17[O], 6[C], 3[N],
VAL14N32320[O], 1[N], 3[C], 8[P],
VAL14CA23313[O], 1[N], 3[C], 6[P],
VAL14CG21433[P], 11[O],
VAL14O1432[N], 1[C], 8[O], 3[P],
VAL14CG1333[O],
VAL14CB1037[O], 3[P],
GLY15O2733[N], 3[C], 15[O], 6[P],
GLY15N42323[O], 5[N], 8[C], 6[P],
GLY15CA4536[P], 21[O], 7[N], 11[C],
GLY15C3436[P], 4[C], 4[N], 20[O],
LYS16CA2231[N], 15[O], 6[P],
LYS16CG21315[O], 1[N], 5[P],
LYS16C2036[P], 14[O],
LYS16CE2335[P], 1[N], 17[O],
LYS16N29322[O], 1[N], 6[P],
LYS16CD1831[N], 12[O], 5[P],
LYS16O1239[O], 3[P],
LYS16NZ2335[P], 17[O], 1[N],
LYS16CB2738[P], 18[O], 1[N],
THR17CA23317[O], 6[P],
THR17N2936[P], 1[N], 22[O],
THR17O535[O],
THR17C1836[P], 12[O],
THR17CB2931[N], 22[O], 6[P],
THR17CG21233[P], 9[O],
THR17OG12938[P], 1[N], 20[O],
THR18CG23236[O], 17[C], 9[N],
THR18CB40316[O], 6[N], 15[C], 3[P],
THR18C333[O],
THR18OG15636[N], 25[C], 22[O], 3[P],
THR18N2436[P], 15[O], 3[C],
THR18CA1839[O], 3[C], 3[N], 3[P],
THR19N333[O],
ASP40CG632[P], 4[O],
ASP40OD1232[O],
ASP40OD21031[N], 7[O], 2[P],
ASP40CB232[O],
GLN42CD331[P], 2[O],
GLN42CG232[O],
GLN42OE1331[P], 2[O],
GLN42CB131[O],
GLN42NE2232[O],
ASN44ND21631[N], 10[O], 5[P],
ASN44CG1038[O], 1[N], 1[P],
ASN44OD1434[O],
ASN44CB737[O],
ASP124CG333[O],
ASP124OD2535[O],
ASP124OD1635[O], 1[P],
CYS125C232[O],
CYS125O932[P], 7[O],
ALA126CA531[P], 4[O],
ALA126CB232[O],
ALA126N232[O],
ALA126O333[O],
ALA126C634[O], 2[P],
PRO127C232[O],
PRO127CB1132[P], 1[N], 8[O],
PRO127CA832[P], 6[O],
PRO127CD1138[O], 1[N], 2[P],
PRO127N836[O], 2[P],
PRO127CG14310[O], 1[N], 3[P],
PRO146CB131[O],
PRO146CG131[O],
THR183CA333[N],
THR183CB832[C], 6[N],
THR183OG1131[N],
THR183C632[C], 4[N],
THR183O232[N],
MET184N1536[C], 9[N],
MET184SD36312[N], 19[C], 5[O],
MET184CE4332[P], 10[O], 10[N], 21[C],
MET184C735[N], 2[C],
MET184CA20311[C], 9[N],
MET184O232[N],
MET184CB25313[C], 12[N],
MET184CG35317[C], 15[N], 3[O],
TYR185N232[N],
ILE212CA333[N],
ILE212CG21335[C], 8[N],
ILE212C532[C], 3[N],
ILE212CG1232[N],
ILE212O633[N], 3[C],
ILE212CB533[N], 2[C],
PRO213CD333[N],
PRO213O1639[C], 7[N],
PRO213CB131[N],
PRO213C1336[N], 7[C],
PRO213CA534[N], 1[C],
PRO213N333[N],
PRO213CG131[N],
ARG214CZ19311[C], 7[N], 1[O],
ARG214C1738[C], 9[N],
ARG214CD934[C], 5[N],
ARG214CA21312[C], 9[N],
ARG214NE1236[N], 6[C],
ARG214CB1738[C], 9[N],
ARG214CG19310[C], 9[N],
ARG214O1236[N], 6[C],
ARG214N1236[N], 6[C],
ASN215ND2533[C], 2[N],
ASN215C1839[N], 9[C],
ASN215N21312[C], 9[N],
ASN215CG432[N], 2[C],
ASN215CA1637[C], 9[N],
ASN215O1839[C], 9[N],
ASN215OD1232[N],
ASN215CB1437[C], 7[N],
VAL216N632[C], 4[N],
VAL216O332[C], 1[N],
VAL216C432[C], 2[N],
VAL216CB131[C],
VAL216CA432[C], 2[N],
ARG217N131[C],
LEU218O2232[O], 13[C], 7[N],
LEU218CD11839[C], 9[N],
LEU218N834[N], 4[C],
LEU218CA1732[O], 8[C], 7[N],
LEU218CG1738[N], 9[C],
LEU218CD21036[N], 4[C],
LEU218C2432[O], 14[C], 8[N],
LEU218CB23310[N], 11[C], 2[O],
ALA219CA2636[O], 5[N], 15[C],
ALA219C1134[O], 5[C], 2[N],
ALA219CB2636[O], 6[N], 14[C],
ALA219N2432[O], 14[C], 8[N],
ALA219O834[C], 4[O],
GLU220N232[O],
PRO222N131[O],
PRO222CG633[C], 3[O],
PRO222CB232[O],
PRO222CD431[C], 3[O],
TYR241CE2535[N],
TYR241CZ333[N],
Total = 152



Download csv file of statistical distribution of contacts