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] : 1 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: MES_A_2(3KSJ) / Model_3(3KSJ/A) = [4.0] Download493.7820.00MQHQSLFNKSQWTQLVKHFSAVAVLGLTIAAPAWAIDPTAKELRIGFQKSSINFAIAKQQKLFEQEFPNAKITWNEFPAGPQILEALAVGSLDVGVTGDTPPVYAQAAGKPLYYIAYEAAKPLASAILVPKNSQLKQLKDIKGKRIALQKGSSSHYLLVQAVRKAGLKWSDITPIWLTPADARAAFQKGAVDAWAIWDPYYASAQLEDQARVLVSGKGLSPNYTFYLAAPNFVKQYPKAVPGLIKQINQADKWVQSYQVETASAIGQSTGLKPATSDLFIKRRPRPSSAAPLNSKVIAEQQQIADIFTQQGIIPKPISIKQAVWGAK
Consensus
[pKd Mean = 4.00]		-493
(s=0)		20
(s=0)		MQHQSLFNKSQWTQLVKHFSAVAVLGLTIAAPAWAIDPTAKELRIGFQKSSINFAIAKQQKLFEQEFPNAKITWNEFPAGPQILEALAVGSLDVGVTGDTPPVYAQAAGKPLYYIAYEAAKPLASAILVPKNSQLKQLKDIKGKRIALQKGSSSHYLLVQAVRKAGLKWSDITPIWLTPADARAAFQKGAVDAWAIWDPYYASAQLEDQARVLVSGKGLSPNYTFYLAAPNFVKQYPKAVPGLIKQINQADKWVQSYQVETASAIGQSTGLKPATSDLFIKRRPRPSSAAPLNSKVIAEQQQIADIFTQQGIIPKPISIKQAVWGAK



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]
GLN48CD913[O], 1[N], 1[S], 4[C],
GLN48NE2913[O], 1[N], 1[S], 4[C],
GLN48CB212[C],
GLN48CG613[C], 1[S], 2[O],
GLN48OE11111[S], 5[C], 4[O], 1[N],
SER50C311[O], 2[C],
SER50OG816[C], 1[O], 1[N],
SER50CB412[C], 1[O], 1[N],
SER50N111[C],
SER50O311[O], 2[C],
SER50CA312[C], 1[O],
SER51CA311[O], 2[C],
SER51OG711[O], 1[N], 5[C],
SER51CB311[O], 2[C],
SER51N312[C], 1[O],
ALA79C411[S], 1[C], 2[O],
ALA79CA411[S], 1[C], 2[O],
ALA79N111[O],
ALA79CB412[O], 1[S], 1[C],
ALA79O311[S], 2[O],
GLY80C413[O], 1[S],
GLY80O311[S], 2[O],
GLY80N613[O], 1[S], 2[C],
GLY80CA612[C], 1[S], 3[O],
PRO81CG211[S], 1[O],
PRO81N411[S], 3[O],
PRO81CD411[S], 3[O],
GLN82OE1111[O],
ILE83CD1111[O],
VAL96C111[O],
VAL96O211[C], 1[O],
THR97OG1312[O], 1[S],
THR97CA712[C], 1[S], 1[N], 3[O],
THR97O412[O], 1[C], 1[S],
THR97CB611[S], 2[C], 3[O],
THR97N211[C], 1[O],
THR97C612[C], 1[S], 1[N], 2[O],
THR97CG2211[O], 1[S],
GLY98C511[S], 2[C], 2[O],
GLY98N913[O], 1[N], 1[S], 4[C],
GLY98CA811[S], 3[C], 3[O], 1[N],
GLY98O312[O], 1[S],
ASP99OD1111[O],
ASP99N311[S], 2[O],
THR100N111[O],
THR100CA111[O],
THR100CB111[O],
PRO101CB413[O], 1[S],
PRO101N311[S], 2[O],
PRO101CG511[C], 1[S], 3[O],
PRO101CD513[O], 1[C], 1[S],
PRO101CA111[O],
GLU118OE2111[C],
ALA124O211[C], 1[O],
ALA124CB211[C], 1[O],
GLN149CG111[O],
GLN149CD111[O],
GLN149CB111[O],
GLY151O312[O], 1[S],
GLY151C111[O],
SER152O111[O],
SER152CA513[O], 1[S], 1[C],
SER152CB511[C], 1[S], 3[O],
SER152C412[O], 1[S], 1[C],
SER152N312[O], 1[S],
SER152OG411[C], 1[S], 2[O],
SER153CA612[O], 1[S], 3[C],
SER153N613[O], 2[C], 1[S],
SER153CB911[S], 4[C], 3[O], 1[N],
SER153OG1115[C], 1[S], 1[N], 4[O],
SER153O111[O],
SER153C111[O],
SER154N412[O], 1[S], 1[C],
TRP197CE21111[S], 6[C], 3[O], 1[N],
TRP197NE11016[C], 1[S], 1[N], 2[O],
TRP197CA312[C], 1[O],
TRP197CD21111[S], 6[C], 3[O], 1[N],
TRP197CE31013[O], 1[N], 1[S], 5[C],
TRP197CB715[C], 1[N], 1[O],
TRP197C111[O],
TRP197CD1811[O], 1[N], 6[C],
TRP197CG816[C], 1[N], 1[O],
TRP197CZ2913[O], 1[N], 1[S], 4[C],
TRP197CZ3811[S], 4[C], 2[O], 1[N],
ASP198N111[O],
ASP198C211[C], 1[O],
ASP198CA111[O],
ASP198O411[O], 3[C],
THR224CG2911[N], 2[O], 6[C],
THR224CB211[N], 1[C],
PHE279CE1111[O],
PHE279CZ211[O], 1[C],
Total = 92



Download csv file of statistical distribution of contacts