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 :C6_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 C6_S1
Complex: 4AD_A_3(1X54) / Model_1(1X54/A) = [8.3] Download828.3615.51MEQIQIIDSKNHVGETVTIGAWVANKRSSGKIAFLQLRDGTAFFQGVVVKSEVSEEVFQTAKNLHQETSVLVTGEIREDSRSKFGYEIGITNVEVVSESHDYPITPKEHGTDFLMDHRHLWLRSSRQHAIMQIRNEIIRATYEFFNQHHFVKIDPPILTGSAPEGTTDLFETNYFDQKAYLSQSGQLYMEAAAMAFGKVFSFGPTFRAEKSKTRRHLIEFWMIEPEMAFTHQEESLEVQEQYVAFLVQNVLDHCEYALDVLGRDKEVLKTYTKLPFPRITYDDAIELLKKNGFDDIEWGEDFGSPHETFIANSFEQPVFILNYPKAIKPFYMKPHPTREDVVICADMIAPEGYGEIIGGSERATDYDFLLEQIRNHGLDEKEYSWYLDLRKYGSVPHSGFGLGLERTVTWIAGIDHVREAIPFPRLLNRIYP
Complex: NSS_A_5(1X55) / Model_51(1X55/A) = [7.8] Download911.4815.51MEQIQIIDSKNHVGETVTIGAWVANKRSSGKIAFLQLRDGTAFFQGVVVKSEVSEEVFQTAKNLHQETSVLVTGEIREDSRSKFGYEIGITNVEVVSESHDYPITPKEHGTDFLMDHRHLWLRSSRQHAIMQIRNEIIRATYEFFNQHHFVKIDPPILTGSAPEGTTDLFETNYFDQKAYLSQSGQLYMEAAAMAFGKVFSFGPTFRAEKSKTRRHLIEFWMIEPEMAFTHQEESLEVQEQYVAFLVQNVLDHCEYALDVLGRDKEVLKTYTKLPFPRITYDDAIELLKKNGFDDIEWGEDFGSPHETFIANSFEQPVFILNYPKAIKPFYMKPHPTREDVVICADMIAPEGYGEIIGGSERATDYDFLLEQIRNHGLDEKEYSWYLDLRKYGSVPHSGFGLGLERTVTWIAGIDHVREAIPFPRLLNRIYP
Complex: ATP_B_4(3NEM) / Model_24(3NEM/B) = [7.2] Download1154.757.76MEQIQIIDSKNHVGETVTIGAWVANKRSSGKIAFLQLRDGTAFFQGVVVKSEVSEEVFQTAKNLHQETSVLVTGEIREDSRSKFGYEIGITNVEVVSESHDYPITPKEHGTDFLMDHRHLWLRSSRQHAIMQIRNEIIRATYEFFNQHHFVKIDPPILTGSAPEGTTDLFETNYFDQKAYLSQSGQLYMEAAAMAFGKVFSFGPTFRAEKSKTRRHLIEFWMIEPEMAFTHQEESLEVQEQYVAFLVQNVLDHCEYALDVLGRDKEVLKTYTKLPFPRITYDDAIELLKKNGFDDIEWGEDFGSPHETFIANSFEQPVFILNYPKAIKPFYMKPHPTREDVVICADMIAPEGYGEIIGGSERATDYDFLLEQIRNHGLDEKEYSWYLDLRKYGSVPHSGFGLGLERTVTWIAGIDHVREAIPFPRLLNRIYP
Consensus
[pKd Mean = 7.77]		-964
(s=138)		12
(s=3)		MEQIQIIDSKNHVGETVTIGAWVANKRSSGKIAFLQLRDGTAFFQGVVVKSEVSEEVFQTAKNLHQETSVLVTGEIREDSRSKFGYEIGITNVEVVSESHDYPITPKEHGTDFLMDHRHLWLRSSRQHAIMQIRNEIIRATYEFFNQHHFVKIDPPILTGSAPEGTTDLFETNYFDQKAYLSQSGQLYMEAAAMAFGKVFSFGPTFRAEKSKTRRHLIEFWMIEPEMAFTHQEESLEVQEQYVAFLVQNVLDHCEYALDVLGRDKEVLKTYTKLPFPRITYDDAIELLKKNGFDDIEWGEDFGSPHETFIANSFEQPVFILNYPKAIKPFYMKPHPTREDVVICADMIAPEGYGEIIGGSERATDYDFLLEQIRNHGLDEKEYSWYLDLRKYGSVPHSGFGLGLERTVTWIAGIDHVREAIPFPRLLNRIYP



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]
PRO163CG1435[O], 3[N], 6[C],
PRO163CD432[N], 2[O],
GLU164CG35314[C], 1[S], 1[P], 12[O], 7[N],
GLU164OE228311[O], 3[N], 1[P], 1[S], 12[C],
GLU164OE12831[S], 10[C], 11[O], 5[N], 1[P],
GLU164CD3131[P], 11[O], 5[N], 1[S], 13[C],
ASP168OD21336[N], 4[O], 3[C],
ASP168CG635[N], 1[C],
ASP168OD1434[N],
GLN183NE2434[O],
GLN183CD434[O],
GLN183OE1533[O], 2[N],
GLN183CG434[O],
SER184OG3732[P], 16[O], 5[N], 1[S], 13[C],
GLN186OE12739[C], 1[S], 1[P], 5[N], 11[O],
GLN186NE21838[C], 5[O], 5[N],
GLN186CG1838[C], 5[N], 5[O],
GLN186CD1838[C], 5[N], 5[O],
LEU187CD2431[C], 3[N],
LEU187CG232[N],
MET189CG432[C], 2[N],
MET189CE632[C], 2[N], 2[O],
MET189SD1034[C], 2[O], 4[N],
GLU190CD131[O],
GLU190CG331[O], 2[N],
GLU190OE2832[C], 4[N], 2[O],
SER201OG232[N],
THR205OG154315[N], 10[O], 29[C],
THR205CG238321[C], 9[N], 8[O],
ARG207CZ8234[P], 23[O], 18[N], 1[S], 36[C],
ARG207CD6334[P], 18[O], 16[N], 1[S], 24[C],
ARG207NE7734[P], 20[O], 18[N], 34[C], 1[S],
ARG207CG4932[P], 15[N], 13[O], 1[S], 18[C],
GLU209OE22336[C], 7[O], 7[N], 3[P],
GLU209OE12232[P], 5[O], 7[N], 8[C],
GLU209CG20310[N], 1[O], 9[C],
GLU209CD2438[C], 2[P], 5[O], 9[N],
THR213CG2131[O],
THR213OG11436[C], 6[N], 2[O],
ARG215NE732[C], 1[P], 4[O],
ARG215CZ633[O], 1[P], 2[C],
ARG215CG1538[C], 6[N], 1[O],
ARG215CD23310[N], 1[O], 1[P], 11[C],
HIS216CE139315[N], 7[O], 2[P], 15[C],
HIS216CD245321[C], 2[P], 15[N], 7[O],
HIS216ND13732[P], 15[N], 5[O], 15[C],
HIS216NE24732[P], 15[N], 7[O], 23[C],
HIS216CG39317[C], 2[P], 5[O], 15[N],
LEU217CD21536[C], 9[N],
LEU217CG21312[C], 9[N],
LEU217CD12139[N], 12[C],
ILE218CG1333[N],
ILE218CG2933[C], 6[N],
PHE220CD16031[P], 15[N], 14[O], 30[C],
PHE220CE27032[P], 16[N], 19[O], 32[C], 1[S],
PHE220CZ7731[S], 36[C], 21[O], 16[N], 3[P],
PHE220CG5439[O], 15[N], 30[C],
PHE220CE17431[S], 34[C], 2[P], 21[O], 16[N],
PHE220CD257313[O], 15[N], 29[C],
MET222SD65311[N], 20[O], 2[P], 31[C], 1[S],
MET222CG69314[N], 21[O], 2[P], 1[S], 31[C],
MET222CE73332[C], 1[S], 25[O], 12[N], 3[P],
GLU224OE13031[P], 11[O], 5[N], 1[S], 12[C],
GLU224OE226312[C], 5[N], 9[O],
GLU224CD3031[P], 5[N], 10[O], 1[S], 13[C],
GLU224CG30311[O], 5[N], 14[C],
PRO225CG834[C], 2[O], 2[N],
PRO225CD832[O], 2[N], 4[C],
GLU226CG632[O], 2[N], 2[C],
GLU226OE2632[C], 2[N], 2[O],
GLU226CD632[C], 2[N], 2[O],
GLU226OE11232[O], 4[N], 6[C],
GLN239NE2432[C], 2[O],
ASP301OD1232[O],
ASP301OD2331[P], 2[O],
ASP301CG232[O],
SER304OG431[P], 3[O],
GLU307CD431[P], 3[O],
GLU307CG232[O],
GLU307OE1531[P], 4[O],
GLU307OE2932[P], 7[O],
LYS328CD232[O],
LYS328CE535[O],
LYS328NZ1231[S], 3[P], 1[N], 7[O],
PRO329CD1431[P], 2[N], 6[O], 1[S], 4[C],
PRO329CG2231[S], 6[C], 1[P], 3[N], 11[O],
TYR331CE11835[N], 5[O], 8[C],
TYR331CD11438[C], 2[O], 4[N],
TYR331CD21534[O], 3[N], 8[C],
TYR331CE22231[S], 8[C], 1[P], 5[N], 7[O],
TYR331CZ2531[S], 8[C], 1[P], 10[O], 5[N],
TYR331CG834[C], 2[N], 2[O],
MET332CG131[O],
MET332CE2131[S], 8[C], 1[P], 8[O], 3[N],
CYS344SG333[O],
ASP346OD22134[P], 12[O], 4[C], 1[S],
ASP346OD128315[O], 1[N], 3[P], 1[S], 8[C],
ASP346CG2031[N], 11[O], 3[P], 1[S], 4[C],
ILE348CD1131[O],
GLU351OE2333[O],
GLU355OE258320[C], 1[S], 7[N], 26[O], 4[P],
GLU355CD6331[S], 24[C], 4[P], 8[N], 26[O],
GLU355OE17131[S], 30[C], 4[P], 28[O], 8[N],
GLU355CG5531[S], 20[C], 4[P], 4[N], 26[O],
ILE356CG11236[C], 6[O],
ILE356CD1636[O],
ILE356CG21438[C], 6[O],
ILE357CG235316[C], 15[O], 3[N], 1[P],
ILE357CD11036[O], 4[C],
ILE357CG126314[C], 11[O], 1[P],
SER360OG734[C], 1[N], 2[O],
ARG362CD832[C], 2[O], 4[N],
ARG362CZ1638[C], 3[O], 5[N],
ARG362NE1234[N], 2[O], 6[C],
ARG362CG232[O],
PHE400CG832[O], 2[N], 4[C],
PHE400CE1632[C], 2[N], 2[O],
PHE400CE2432[O], 2[N],
PHE400CD2834[C], 2[N], 2[O],
PHE400CD11132[N], 2[O], 7[C],
LEU402CD21035[O], 5[C],
LEU402CG22313[C], 9[O],
LEU402CD11637[O], 9[C],
GLU405OE13339[N], 6[O], 18[C],
GLU405CD1336[N], 7[C],
GLU405CG1337[C], 6[N],
GLU405OE2733[C], 4[N],
ARG406CD59328[C], 1[P], 15[O], 15[N],
ARG406CZ72322[O], 15[N], 4[P], 1[S], 30[C],
ARG406CG58329[C], 15[N], 13[O], 1[P],
ARG406NE61328[C], 16[O], 15[N], 2[P],
THR407OG1633[O], 3[C],
TRP410CD1231[C], 1[O],
TRP410CZ2131[O],
TRP410CE2131[O],
TRP410NE1433[O], 1[C],
VAL417CG119310[C], 9[N],
VAL417CG21636[N], 10[C],
ILE421CG1432[C], 2[N],
ILE421CD1733[C], 4[N],
LEU426CD2632[C], 4[N],
Total = 141



Download csv file of statistical distribution of contacts