Binding Site Information :
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Information extracted from the bests complexes created by comparative docking.



Prediction Binding Site :


Binding Site Prediction
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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: ATP_A_3(4J90) / Model_1(4J90/A) = [6.4] Download1191.028.00MAQFAVIGLGSFGATVAQELTRLNHDVIGIDTVKKNVENLADVLTHAVIADATDEHVLDELNIQNCDAVVVAIGEDIEASILCVLNLKNLGIDKIWVKAKTKAHHTILSHLNINKIIHPEEDMGVRVAQALNYPMVSRYMSLDDEHYIVKIDIPEKLNGINLYGIMQQAPQVKTLLVKRQQQILFETEETFTLQTHDILILEGHLQQLKKLSNCFI
Complex: NAI_I_9(2HMS) / Model_4(2HMS/A) = [6.4] Download1626.4510.36MAQFAVIGLGSFGATVAQELTRLNHDVIGIDTVKKNVENLADVLTHAVIADATDEHVLDELNIQNCDAVVVAIGEDIEASILCVLNLKNLGIDKIWVKAKTKAHHTILSHLNINKIIHPEEDMGVRVAQALNYPMVSRYMSLDDEHYIVKIDIPEKLNGINLYGIMQQAPQVKTLLVKRQQQILFETEETFTLQTHDILILEGHLQQLKKLSNCFI
Complex: ADP_C_7(4J91) / Model_22(4J91/C) = [5.6] Download1232.246.68MAQFAVIGLGSFGATVAQELTRLNHDVIGIDTVKKNVENLADVLTHAVIADATDEHVLDELNIQNCDAVVVAIGEDIEASILCVLNLKNLGIDKIWVKAKTKAHHTILSHLNINKIIHPEEDMGVRVAQALNYPMVSRYMSLDDEHYIVKIDIPEKLNGINLYGIMQQAPQVKTLLVKRQQQILFETEETFTLQTHDILILEGHLQQLKKLSNCFI
Consensus
[pKd Mean = 6.13]		-1349
(s=196)		8
(s=1)		MAQFAVIGLGSFGATVAQELTRLNHDVIGIDTVKKNVENLADVLTHAVIADATDEHVLDELNIQNCDAVVVAIGEDIEASILCVLNLKNLGIDKIWVKAKTKAHHTILSHLNINKIIHPEEDMGVRVAQALNYPMVSRYMSLDDEHYIVKIDIPEKLNGINLYGIMQQAPQVKTLLVKRQQQILFETEETFTLQTHDILILEGHLQQLKKLSNCFI



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]
VAL6C232[N],
VAL61HG1633[C], 3[O],
VAL6O733[C], 1[O], 3[N],
ILE73HD1633[N], 3[C],
ILE71HD1933[C], 6[N],
ILE7O54313[N], 11[O], 30[C],
ILE72HG241315[N], 23[C], 3[O],
ILE7HA2839[N], 3[O], 16[C],
ILE7N1034[C], 3[O], 3[N],
ILE73HG23633[O], 18[C], 15[N],
ILE72HG1734[N], 3[C],
ILE71HG252315[N], 7[O], 30[C],
ILE7CB31312[N], 16[C], 3[O],
ILE7HB27310[N], 14[C], 3[O],
ILE7CD11034[C], 6[N],
ILE7H733[N], 3[C], 1[O],
ILE71HG11539[C], 6[N],
ILE7C53311[O], 30[C], 12[N],
ILE72HD120311[C], 9[N],
ILE7CA3139[N], 19[C], 3[O],
ILE7CG239315[N], 3[O], 21[C],
ILE7CG11336[N], 7[C],
GLY8N57330[C], 13[O], 14[N],
GLY8C71310[N], 27[C], 7[P], 27[O],
GLY81HA74315[N], 30[C], 4[P], 25[O],
GLY8CA7334[P], 30[C], 25[O], 14[N],
GLY8H52313[N], 12[O], 27[C],
GLY8O64329[O], 22[C], 7[P], 6[N],
GLY82HA78314[N], 6[P], 30[C], 28[O],
LEU9HG3736[N], 21[C], 10[O],
LEU91HB4136[N], 1[P], 20[C], 14[O],
LEU9CD21235[O], 6[C], 1[N],
LEU92HB28313[O], 15[C],
LEU9CB3636[N], 16[C], 14[O],
LEU92HD1333[O],
LEU93HD2232[O],
LEU9N65327[C], 5[P], 24[O], 9[N],
LEU9H66322[O], 3[P], 29[C], 12[N],
LEU9C6136[N], 18[C], 7[P], 30[O],
LEU9CD11737[C], 8[O], 2[N],
LEU9CA5336[P], 18[C], 23[O], 6[N],
LEU9O5537[P], 17[C], 27[O], 4[N],
LEU93HD1533[O], 2[N],
LEU91HD12439[O], 12[C], 3[N],
LEU92HD219310[C], 8[O], 1[N],
LEU91HD2333[O],
LEU9HA4134[N], 3[P], 15[C], 19[O],
LEU9CG29310[O], 15[C], 4[N],
GLY10C53329[O], 17[C], 7[P],
GLY10H6437[P], 20[C], 33[O], 4[N],
GLY10N6134[N], 17[C], 7[P], 33[O],
GLY101HA60333[O], 7[P], 16[C], 4[N],
GLY102HA66334[O], 7[P], 21[C], 4[N],
GLY10CA61333[O], 17[C], 7[P], 4[N],
GLY10O42325[O], 7[P], 10[C],
SER11H56332[O], 16[C], 7[P], 1[N],
SER11N5031[N], 30[O], 12[C], 7[P],
SER11CA36323[O], 6[P], 7[C],
SER11CB32322[O], 4[C], 6[P],
SER11C2633[C], 5[P], 18[O],
SER11HG3536[P], 6[C], 22[O], 1[N],
SER11O1834[P], 1[C], 13[O],
SER11HA25319[O], 5[P], 1[C],
SER112HB2835[P], 3[C], 20[O],
SER11OG3531[N], 22[O], 6[C], 6[P],
SER111HB3435[P], 9[C], 20[O],
PHE122HB39323[O], 7[P], 9[C],
PHE12H49313[C], 7[P], 29[O],
PHE12CE2735[O], 2[P],
PHE12HD224315[O], 5[P], 4[C],
PHE12CB2935[C], 5[P], 19[O],
PHE12HE2531[P], 4[O],
PHE12CE1433[O], 1[P],
PHE12C2035[P], 1[C], 14[O],
PHE12CG18313[O], 4[P], 1[C],
PHE12HA1931[C], 4[P], 14[O],
PHE121HB3035[P], 5[C], 20[O],
PHE12N34320[O], 8[C], 6[P],
PHE12CD1836[O], 2[P],
PHE12CD215312[O], 3[P],
PHE12CZ333[O],
PHE12O937[O], 2[P],
PHE12CA2535[P], 2[C], 18[O],
PHE12HD1832[P], 6[O],
GLY13CA2933[P], 6[C], 20[O],
GLY132HA38321[O], 5[P], 12[C],
GLY13C1035[O], 3[C], 2[P],
GLY13H43310[C], 7[P], 26[O],
GLY13O232[O],
GLY131HA1234[C], 2[P], 6[O],
GLY13N31320[O], 6[C], 5[P],
ALA14N2135[C], 3[P], 13[O],
ALA14CB1031[P], 9[O],
ALA141HB2137[C], 3[P], 11[O],
ALA143HB131[O],
ALA142HB1239[O], 3[P],
ALA14HA232[O],
ALA14C131[O],
ALA14H35322[O], 9[C], 4[P],
ALA14CA636[O],
THR15H735[O], 2[P],
THR15CB131[O],
THR15N232[O],
THR15OG1232[O],
THR15HB232[O],
THR15HG1232[O],
VAL16H131[O],
VAL162HG2131[O],
ILE302HG21636[N], 10[C],
ILE303HG220311[C], 9[N],
ILE302HG1131[C],
ILE30H633[N], 3[C],
ILE301HG23534[O], 17[C], 14[N],
ILE30CG1733[C], 4[N],
ILE301HG1533[C], 2[N],
ILE30CA1336[N], 7[C],
ILE30CG22339[N], 14[C],
ILE30HA1034[C], 6[N],
ILE30C41323[C], 9[O], 9[N],
ILE301HD1633[C], 3[N],
ILE302HD1835[N], 3[C],
ILE30CD1532[N], 3[C],
ILE30CB1337[C], 6[N],
ILE30N633[C], 3[N],
ILE30HB1831[O], 10[C], 7[N],
ILE30O47310[N], 9[O], 28[C],
ASP31H3139[N], 16[C], 6[O],
ASP31CG57312[N], 14[O], 1[P], 30[C],
ASP31OD163317[O], 30[C], 3[P], 13[N],
ASP31O4539[O], 21[C], 15[N],
ASP31C5139[O], 27[C], 15[N],
ASP31CA5239[O], 28[C], 15[N],
ASP31OD261314[N], 15[O], 2[P], 30[C],
ASP311HB4839[N], 10[O], 29[C],
ASP31HA54315[N], 30[C], 9[O],
ASP312HB44326[C], 9[O], 9[N],
ASP31CB51312[N], 9[O], 30[C],
ASP31N4539[N], 9[O], 27[C],
THR32CA5139[O], 27[C], 15[N],
THR32HG150327[C], 8[O], 15[N],
THR32HA42321[C], 6[O], 15[N],
THR322HG239321[C], 3[O], 15[N],
THR32O36313[N], 3[O], 20[C],
THR32OG151315[N], 9[O], 27[C],
THR32H54315[N], 30[C], 9[O],
THR32CB51315[N], 27[C], 9[O],
THR321HG239321[C], 3[O], 15[N],
THR32CG240321[C], 4[O], 15[N],
THR32N51327[C], 9[O], 15[N],
THR323HG240315[N], 21[C], 4[O],
THR32HB54315[N], 30[C], 9[O],
THR32C48315[N], 24[C], 9[O],
VAL33O2134[N], 11[C], 6[O],
VAL33CB3437[N], 8[O], 19[C],
VAL33CG11432[N], 6[C], 6[O],
VAL333HG11436[O], 8[C],
VAL332HG257313[O], 1[P], 29[C], 14[N],
VAL33CA3638[O], 20[C], 8[N],
VAL331HG11135[O], 6[C],
VAL33C1936[O], 9[C], 4[N],
VAL333HG241313[O], 20[C], 1[P], 7[N],
VAL332HG11135[O], 6[C],
VAL33H52329[C], 9[O], 14[N],
VAL331HG22936[N], 15[C], 8[O],
VAL33CG24138[N], 24[C], 9[O],
VAL33HA2435[N], 14[C], 5[O],
VAL33HB42324[C], 10[O], 8[N],
VAL33N5039[O], 27[C], 14[N],
LYS34N333[O],
LYS34H232[O],
LYS351HB131[O],
LYS352HB434[O],
LYS35H232[O],
ASN36N636[O],
ASN36CG3732[P], 15[C], 15[O], 5[N],
ASN361HB31316[C], 9[O], 6[N],
ASN36C636[O],
ASN362HB30314[C], 10[O], 6[N],
ASN36H1236[C], 6[O],
ASN361HD25237[N], 3[P], 21[C], 21[O],
ASN36CA1236[C], 6[O],
ASN36OD126313[O], 13[C],
ASN36CB2735[N], 12[C], 10[O],
ASN36O333[O],
ASN36HA933[C], 6[O],
ASN362HD256317[O], 27[C], 3[P], 9[N],
ASN36ND247317[O], 3[P], 21[C], 6[N],
VAL373HG2633[N], 1[O], 2[C],
VAL372HG21533[N], 6[O], 6[C],
VAL37H636[O],
VAL37CG2433[N], 1[O],
VAL371HG2731[O], 3[C], 3[N],
VAL37N636[O],
ASN392HD2131[O],
LEU401HD1333[O],
LEU40CD1333[O],
LEU403HD1633[O], 3[C],
VAL48O633[N], 3[C],
ILE49C936[N], 3[C],
ILE49CA532[N], 3[C],
ILE492HG21036[N], 1[O], 3[C],
ILE49O232[C],
ILE491HG2633[C], 3[N],
ILE49CG2232[C],
ILE49HA933[C], 6[N],
ALA502HB19310[C], 9[N],
ALA50H26312[N], 13[C], 1[O],
ALA50CB1438[N], 6[C],
ALA50HA1539[N], 6[C],
ALA503HB1539[N], 6[C],
ALA50N1536[N], 9[C],
ALA50CA21312[C], 9[N],
ALA501HB933[C], 6[N],
ALA50O39320[C], 4[O], 15[N],
ALA50C27312[C], 15[N],
ASP511HB25313[N], 12[C],
ASP51N26312[C], 14[N],
ASP51HA35318[C], 2[O], 15[N],
ASP51OD130315[N], 15[C],
ASP51C27315[N], 12[C],
ASP51OD222311[C], 11[N],
ASP51O21312[C], 9[N],
ASP512HB20311[C], 9[N],
ASP51CG28314[C], 14[N],
ASP51H21312[C], 9[N],
ASP51CA30315[N], 15[C],
ASP51CB24312[C], 12[N],
ALA521HB3633[O], 18[C], 15[N],
ALA52H36315[N], 18[C], 3[O],
ALA523HB27314[N], 13[C],
ALA52N31315[N], 16[C],
ALA52HA22310[N], 12[C],
ALA52O18310[C], 8[N],
ALA52C24312[N], 12[C],
ALA52CB32317[C], 15[N],
ALA522HB36318[C], 3[O], 15[N],
ALA52CA28313[C], 15[N],
THR53CG228313[N], 15[C],
THR53CA1839[C], 9[N],
THR53HB1236[C], 6[N],
THR53HG120311[C], 9[N],
THR53HA1536[N], 9[C],
THR532HG230315[C], 15[N],
THR53O534[N], 1[C],
THR53OG123312[C], 11[N],
THR531HG222310[N], 12[C],
THR533HG226315[C], 11[N],
THR53N24312[N], 12[C],
THR53C1036[N], 4[C],
THR53H30315[N], 15[C],
THR53CB19310[C], 9[N],
ASP54N1135[C], 6[N],
ASP54CA535[N],
ASP54H1536[N], 9[C],
ASP54HA232[N],
ASP54CB535[N],
ASP541HB836[N], 2[C],
ASP542HB836[N], 2[C],
VAL573HG2131[N],
VAL57HB333[N],
VAL573HG11135[N], 6[C],
VAL57CG1533[N], 2[C],
VAL571HG1633[C], 3[N],
LEU58CD1834[C], 4[N],
LEU581HD1834[N], 4[C],
LEU582HD11136[N], 5[C],
LEU583HD11136[N], 5[C],
LEU61CD1232[C],
LEU613HD2331[N], 2[C],
LEU613HD1432[N], 2[C],
LEU612HD1232[C],
VAL71HA1135[C], 3[O], 3[N],
VAL711HG12135[N], 5[O], 11[C],
VAL71O231[O], 1[C],
VAL71CG1935[C], 1[O], 3[N],
VAL71C634[O], 2[C],
VAL71CA131[O],
VAL712HG133316[C], 3[O], 14[N],
ALA72N2635[N], 11[C], 10[O],
ALA72C7039[N], 29[O], 25[C], 7[P],
ALA72CA3735[P], 12[C], 17[O], 3[N],
ALA72CB35318[O], 6[P], 11[C],
ALA72H3337[N], 9[O], 17[C],
ALA721HB20312[O], 2[P], 6[C],
ALA72O78310[N], 7[P], 28[C], 33[O],
ALA722HB42315[C], 5[P], 18[O], 4[N],
ALA72HA2835[P], 6[C], 17[O],
ALA723HB45326[O], 12[C], 7[P],
ILE73CG168320[O], 30[C], 3[P], 15[N],
ILE73HB67317[O], 30[C], 5[P], 15[N],
ILE732HG280329[O], 6[P], 30[C], 15[N],
ILE73O59322[C], 6[P], 25[O], 6[N],
ILE731HG278315[N], 6[P], 29[C], 28[O],
ILE73CD15731[P], 30[C], 11[O], 15[N],
ILE73C74331[O], 28[C], 7[P], 8[N],
ILE73CG277315[N], 27[O], 5[P], 30[C],
ILE733HD15338[O], 29[C], 1[P], 15[N],
ILE73H61318[O], 5[P], 27[C], 11[N],
ILE731HG17234[P], 30[C], 23[O], 15[N],
ILE73CB7635[P], 30[C], 26[O], 15[N],
ILE732HD15831[P], 30[C], 12[O], 15[N],
ILE732HG168319[O], 4[P], 30[C], 15[N],
ILE73N74312[N], 27[O], 7[P], 28[C],
ILE731HD150315[N], 6[O], 29[C],
ILE73HA81332[O], 7[P], 30[C], 12[N],
ILE73CA81313[N], 31[O], 7[P], 30[C],
ILE733HG268330[C], 4[P], 19[O], 15[N],
GLY74CA6637[P], 23[C], 32[O], 4[N],
GLY742HA6737[P], 24[C], 32[O], 4[N],
GLY74C6037[P], 21[C], 28[O], 4[N],
GLY741HA56317[C], 7[P], 29[O], 3[N],
GLY74N7537[P], 29[C], 32[O], 7[N],
GLY74O46325[O], 11[C], 7[P], 3[N],
GLY74H79310[N], 34[O], 7[P], 28[C],
GLU75N7136[N], 27[C], 7[P], 31[O],
GLU751HG2331[N], 10[O], 9[C], 3[P],
GLU75CD3032[N], 13[O], 5[P], 10[C],
GLU75OE14032[N], 20[O], 5[P], 13[C],
GLU75OE22238[C], 2[P], 11[O], 1[N],
GLU75CB58328[O], 21[C], 7[P], 2[N],
GLU75O1731[N], 2[P], 4[C], 10[O],
GLU751HB6032[N], 30[O], 7[P], 21[C],
GLU752HB72331[O], 26[C], 7[P], 8[N],
GLU752HG2932[N], 14[O], 9[C], 4[P],
GLU75HA45322[O], 14[C], 7[P], 2[N],
GLU75CA5332[N], 25[O], 19[C], 7[P],
GLU75CG33311[C], 4[P], 16[O], 2[N],
GLU75C3632[N], 17[O], 13[C], 4[P],
GLU75H78334[O], 29[C], 7[P], 8[N],
ASP761HB50313[O], 25[C], 3[P], 9[N],
ASP76N4334[P], 14[C], 19[O], 6[N],
ASP76O2238[N], 4[O], 1[P], 9[C],
ASP76CB41310[O], 20[C], 2[P], 9[N],
ASP76CG2531[O], 14[C], 1[P], 9[N],
ASP76OD11536[N], 8[C], 1[O],
ASP76C1431[P], 5[C], 5[O], 3[N],
ASP762HB55315[N], 12[O], 25[C], 3[P],
ASP76H5937[N], 5[P], 27[C], 20[O],
ASP76HA1233[C], 1[P], 5[O], 3[N],
ASP76CA2636[N], 2[P], 9[C], 9[O],
ASP76OD22632[O], 13[C], 1[P], 10[N],
ILE77HA131[O],
ILE77N232[O],
ILE773HD1131[O],
ILE77H232[O],
ILE77CD1131[O],
ILE77CG1131[O],
ILE772HG1131[O],
ILE771HG1232[O],
GLU78C434[N],
GLU78O232[N],
GLU781HG131[N],
ALA79HA23310[N], 13[C],
ALA79C25311[N], 14[C],
ALA79H1636[N], 9[C], 1[O],
ALA79CB3934[O], 20[C], 15[N],
ALA79O25310[N], 15[C],
ALA79CA26313[C], 13[N],
ALA793HB4034[O], 21[C], 15[N],
ALA79N1436[N], 8[C],
ALA791HB3432[O], 17[C], 15[N],
ALA792HB4331[P], 22[C], 5[O], 15[N],
SER80CB331[O], 1[C], 1[N],
SER801HB2034[N], 6[O], 1[P], 9[C],
SER80HA29313[C], 3[O], 13[N],
SER802HB131[O],
SER80CA1336[N], 7[C],
SER80N23310[N], 12[C], 1[O],
SER80H20311[C], 2[O], 7[N],
LEU82CG131[N],
LEU82CB232[N],
LEU82CD2333[N],
LEU823HD2131[N],
LEU822HD2533[N], 2[C],
LEU822HB633[C], 3[N],
LEU82HG333[N],
CYS832HB1639[C], 7[N],
CYS83CA936[N], 3[C],
CYS83HA933[C], 6[N],
CYS83H1034[C], 6[N],
CYS83SG27314[C], 13[N],
CYS83N433[N], 1[C],
CYS83CB1838[N], 10[C],
CYS831HB20311[C], 9[N],
ASN861HD2131[N],
ASN862HD2232[N],
LYS983HZ4131[N], 7[P], 8[C], 25[O],
LYS98CA333[O],
LYS981HD3737[P], 8[C], 22[O],
LYS981HZ35321[O], 5[P], 8[C], 1[N],
LYS98C333[O],
LYS98O433[O], 1[P],
LYS982HB2034[P], 3[C], 13[O],
LYS98CG2234[C], 4[P], 14[O],
LYS982HZ4131[N], 25[O], 9[C], 6[P],
LYS98N131[O],
LYS98CD3938[C], 7[P], 24[O],
LYS98HA232[O],
LYS982HG1533[P], 1[C], 11[O],
LYS98CB14310[O], 1[C], 3[P],
LYS982HE40326[O], 6[P], 8[C],
LYS981HE4139[C], 6[P], 26[O],
LYS98H232[O],
LYS98CE42326[O], 9[C], 7[P],
LYS98NZ43325[O], 10[C], 7[P], 1[N],
LYS981HB1339[O], 1[C], 3[P],
LYS982HD44327[O], 10[C], 7[P],
LYS981HG21315[O], 2[C], 4[P],
ALA99C333[O],
ALA99O531[P], 4[O],
ALA99N131[O],
LYS1001HG532[C], 3[O],
LYS100CG733[O], 3[C], 1[P],
LYS100HA1036[O], 1[P], 3[C],
LYS100O332[O], 1[C],
LYS100CE1536[O], 8[C], 1[N],
LYS100CD1431[P], 5[C], 7[O], 1[N],
LYS1002HG936[O], 1[P], 2[C],
LYS100CA533[O], 2[C],
LYS100NZ2138[O], 2[P], 10[C], 1[N],
LYS1001HE1335[O], 7[C], 1[N],
LYS1002HZ2232[P], 11[C], 8[O], 1[N],
LYS1002HD1631[P], 7[C], 7[O], 1[N],
LYS100C232[O],
LYS100N333[O],
LYS1002HE1331[N], 5[O], 1[P], 6[C],
LYS1001HD1732[P], 6[C], 8[O], 1[N],
LYS1002HB333[O],
LYS100CB734[O], 1[P], 2[C],
LYS1001HZ2332[P], 10[C], 10[O], 1[N],
LYS1001HB1037[O], 2[C], 1[P],
LYS100H131[O],
LYS1003HZ2131[N], 11[C], 1[P], 8[O],
HIS104HE1131[O],
PRO1191HG2134[P], 3[C], 14[O],
PRO1192HG634[O], 2[P],
PRO119CG1338[O], 2[P], 3[C],
PRO119CD635[O], 1[P],
PRO1192HB734[O], 3[C],
PRO1191HD932[P], 1[C], 6[O],
PRO1191HB1136[O], 3[C], 2[P],
PRO119CB834[O], 3[C], 1[P],
PRO119C131[O],
PRO1192HD535[O],
GLU1201HG832[P], 6[O],
GLU120OE11733[P], 4[C], 10[O],
GLU120OE21833[P], 4[C], 11[O],
GLU1202HB131[O],
GLU1202HG731[P], 6[O],
GLU1201HB533[O], 2[C],
GLU120CG836[O], 2[P],
GLU120CD1633[C], 2[P], 11[O],
GLU120HA131[O],
GLU120H835[O], 1[P], 2[C],
GLU120N232[O],
GLU120CA131[O],
GLU120CB333[O],
Total = 457



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