Binding Site Information :
Doc...
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 :C3_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 C3_S1
Complex: ACP_C_9(3JVV) / Model_51(3JVV/C) = [5.8] Download1307.1713.13MNIHVEIDTHWCLEQLLQEGRITERDKLLVQTTNRQKDQLKWHPLQWIAHFNLKDQHHVQAHLSLNRLCQWFADRAQLPLFVIDPLKADVSALTQVMSQEFAIRNHILAVEVHADRIVIGTDQPFQTDWLNNLEKSLAPKKIERVFLNPEQLQRYLREYYQVSRAVNSAQKDAAHDRDNKGVEALLQLGDSQNPDANDQHIVKLVDWILQFAFEQSASDIHMEPRKDNGKVRFRIDGVLHTIYNMPSNTLTAVISRIKILGRLNVAEKRKPQDGRLKTRTPKGQETELRLSTLPTAFGEKLVMRIFDPDVLVRSFQQLGFDQSLLQQWQRITQNSHGIILVTGPTGSGKTTTLYSSLKQLATEQVNVCTIEDPIEMLEPSFNQMQVNHAIELGFADGVRALMRQDPDIIMIGEIRDQDTANMAIQAALTGHLVLSTLHTNDAPSSLTRLHDLGVQPFLTAATILGVLAQRLVRKLCPHCKQQTHINEDEWQHLTFDYIMEMPEKVYRAVGCEECRHTGYKGRIGIYEFMPVSLELKHLISSHATLNELRSQTKKESVEPLRIAGARKVIEGLTTLEEVLRVVPLN
Complex: ADP_B_5(5TSG) / Model_1(5TSG/B) = [5.7] Download1492.8422.12MNIHVEIDTHWCLEQLLQEGRITERDKLLVQTTNRQKDQLKWHPLQWIAHFNLKDQHHVQAHLSLNRLCQWFADRAQLPLFVIDPLKADVSALTQVMSQEFAIRNHILAVEVHADRIVIGTDQPFQTDWLNNLEKSLAPKKIERVFLNPEQLQRYLREYYQVSRAVNSAQKDAAHDRDNKGVEALLQLGDSQNPDANDQHIVKLVDWILQFAFEQSASDIHMEPRKDNGKVRFRIDGVLHTIYNMPSNTLTAVISRIKILGRLNVAEKRKPQDGRLKTRTPKGQETELRLSTLPTAFGEKLVMRIFDPDVLVRSFQQLGFDQSLLQQWQRITQNSHGIILVTGPTGSGKTTTLYSSLKQLATEQVNVCTIEDPIEMLEPSFNQMQVNHAIELGFADGVRALMRQDPDIIMIGEIRDQDTANMAIQAALTGHLVLSTLHTNDAPSSLTRLHDLGVQPFLTAATILGVLAQRLVRKLCPHCKQQTHINEDEWQHLTFDYIMEMPEKVYRAVGCEECRHTGYKGRIGIYEFMPVSLELKHLISSHATLNELRSQTKKESVEPLRIAGARKVIEGLTTLEEVLRVVPLN
Complex: ATP_A_2(2EWW) / Model_8(2EWW/A) = [5.0] Download1328.9418.83MNIHVEIDTHWCLEQLLQEGRITERDKLLVQTTNRQKDQLKWHPLQWIAHFNLKDQHHVQAHLSLNRLCQWFADRAQLPLFVIDPLKADVSALTQVMSQEFAIRNHILAVEVHADRIVIGTDQPFQTDWLNNLEKSLAPKKIERVFLNPEQLQRYLREYYQVSRAVNSAQKDAAHDRDNKGVEALLQLGDSQNPDANDQHIVKLVDWILQFAFEQSASDIHMEPRKDNGKVRFRIDGVLHTIYNMPSNTLTAVISRIKILGRLNVAEKRKPQDGRLKTRTPKGQETELRLSTLPTAFGEKLVMRIFDPDVLVRSFQQLGFDQSLLQQWQRITQNSHGIILVTGPTGSGKTTTLYSSLKQLATEQVNVCTIEDPIEMLEPSFNQMQVNHAIELGFADGVRALMRQDPDIIMIGEIRDQDTANMAIQAALTGHLVLSTLHTNDAPSSLTRLHDLGVQPFLTAATILGVLAQRLVRKLCPHCKQQTHINEDEWQHLTFDYIMEMPEKVYRAVGCEECRHTGYKGRIGIYEFMPVSLELKHLISSHATLNELRSQTKKESVEPLRIAGARKVIEGLTTLEEVLRVVPLN
Consensus
[pKd Mean = 5.50]		-1376
(s=82)		18
(s=3)		MNIHVEIDTHWCLEQLLQEGRITERDKLLVQTTNRQKDQLKWHPLQWIAHFNLKDQHHVQAHLSLNRLCQWFADRAQLPLFVIDPLKADVSALTQVMSQEFAIRNHILAVEVHADRIVIGTDQPFQTDWLNNLEKSLAPKKIERVFLNPEQLQRYLREYYQVSRAVNSAQKDAAHDRDNKGVEALLQLGDSQNPDANDQHIVKLVDWILQFAFEQSASDIHMEPRKDNGKVRFRIDGVLHTIYNMPSNTLTAVISRIKILGRLNVAEKRKPQDGRLKTRTPKGQETELRLSTLPTAFGEKLVMRIFDPDVLVRSFQQLGFDQSLLQQWQRITQNSHGIILVTGPTGSGKTTTLYSSLKQLATEQVNVCTIEDPIEMLEPSFNQMQVNHAIELGFADGVRALMRQDPDIIMIGEIRDQDTANMAIQAALTGHLVLSTLHTNDAPSSLTRLHDLGVQPFLTAATILGVLAQRLVRKLCPHCKQQTHINEDEWQHLTFDYIMEMPEKVYRAVGCEECRHTGYKGRIGIYEFMPVSLELKHLISSHATLNELRSQTKKESVEPLRIAGARKVIEGLTTLEEVLRVVPLN



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]
SER218OG1938[O], 10[C], 1[N],
ASP219OD2433[C], 1[O],
ASP219CG131[O],
ASP219OD1332[O], 1[C],
ARG234CG131[O],
ASP236CG431[N], 2[C], 1[O],
ASP236OD11534[N], 4[O], 7[C],
ASP236OD2231[C], 1[N],
ARG304CG131[O],
ARG304NE1338[O], 3[C], 2[P],
ARG304CZ1833[P], 11[O], 4[C],
ARG304CD731[P], 4[O], 2[C],
ILE305CG2331[C], 2[O],
ILE305CG1131[O],
PHE306CE2631[C], 4[O], 1[P],
PHE306CD2432[C], 2[O],
PHE306CZ131[O],
PHE306CG131[O],
ASP307OD11731[P], 7[O], 7[C], 2[N],
ASP307OD22432[P], 10[O], 9[C], 3[N],
ASP307CG1932[N], 8[C], 8[O], 1[P],
PRO308CD131[O],
VAL310CG2432[C], 2[O],
LEU311CD1433[C], 1[O],
VAL312CG1834[C], 4[N],
VAL312CG21438[C], 1[O], 5[N],
ARG313CG931[O], 5[C], 3[N],
ARG313CD1337[C], 1[O], 5[N],
ARG313NE1535[N], 8[C], 2[O],
ARG313CZ1834[O], 9[C], 5[N],
GLN317CD834[C], 1[O], 3[N],
GLN317CG733[N], 4[C],
GLN317NE2935[C], 1[O], 3[N],
LEU318CG30315[C], 15[N],
LEU318CD128314[C], 14[N],
LEU318CD232317[C], 2[O], 13[N],
PHE320CZ1036[N], 4[C],
PHE320CD1833[C], 5[N],
PHE320CE11436[C], 8[N],
PHE320CE2634[N], 2[C],
PHE320CG431[C], 3[N],
PHE320CD2232[N],
VAL341CG2131[O],
VAL341CG1434[O],
PRO344CG433[O], 1[P],
PRO344CD433[O], 1[P],
THR345CG23032[C], 21[O], 7[P],
THR345OG12135[P], 15[O], 1[C],
SER347OG3838[P], 22[O], 6[C], 2[N],
LYS349NZ3438[P], 25[O], 1[C],
LYS349CE3238[P], 23[O], 1[C],
LYS349CG3531[C], 26[O], 8[P],
LYS349CD29320[O], 1[C], 8[P],
THR350CG23938[P], 6[C], 25[O],
THR350OG13935[C], 26[O], 8[P],
THR351CG26933[P], 15[N], 21[O], 30[C],
THR351OG183315[N], 31[C], 30[O], 7[P],
THR352OG131310[N], 11[C], 8[O], 2[P],
THR352CG2333[N],
LEU353CD1531[P], 4[O],
LEU353CG535[O],
TYR354CE1333[O],
TYR354CZ431[P], 3[O],
TYR354CE2837[O], 1[P],
TYR354CD1131[O],
TYR354CD2836[O], 2[P],
TYR354CG331[P], 2[O],
SER355OG131[N],
GLU371OE1232[O],
PRO373CD433[O], 1[P],
PRO373CG131[O],
GLU375CG2937[P], 3[C], 19[O],
GLU375CD4038[P], 26[O], 6[C],
GLU375OE234323[O], 3[C], 8[P],
GLU375OE145328[O], 9[C], 8[P],
MET376SD232[O],
MET376CG232[O],
MET376CE131[O],
GLU413OE2531[P], 4[O],
GLU413OE1634[O], 2[P],
GLU413CD534[O], 1[P],
GLU413CG331[P], 2[O],
THR436OG11038[O], 2[P],
THR436CG21133[P], 8[O],
HIS438CD2835[O], 1[C], 2[P],
HIS438NE21333[P], 9[O], 1[C],
HIS438CG631[P], 5[O],
HIS438CE11634[P], 12[O],
HIS438ND11138[O], 3[P],
GLN469OE11937[N], 9[C], 3[O],
GLN469CG1635[C], 5[O], 6[N],
GLN469NE245312[C], 16[O], 11[N], 6[P],
GLN469CD3138[N], 11[O], 10[C], 2[P],
LEU471CG65316[O], 30[C], 15[N], 4[P],
LEU471CD256315[N], 28[C], 13[O],
LEU471CD17536[P], 24[O], 30[C], 15[N],
LYS474CD231[N], 1[C],
ARG522CG2638[N], 4[O], 14[C],
ARG522CZ3638[N], 8[O], 20[C],
ARG522CD2838[N], 15[C], 5[O],
ARG522NE3639[N], 7[O], 20[C],
ILE523CG21135[N], 6[C],
ILE523CD1333[N],
ILE523CG1834[C], 4[N],
TYR526CE2833[C], 5[N],
TYR526CZ1135[C], 6[N],
TYR526CG131[N],
TYR526CD1232[N],
TYR526CD2331[C], 2[N],
TYR526CE1934[C], 5[N],
Total = 110



Download csv file of statistical distribution of contacts