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 :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 5 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: ATP_A_3(4GT3) / Model_17(4GT3/A) = [7.0] Download1236.6214.84MQAKGEAAMRDLIAELHAMQSPYTVQRFISSGSYGAVCAGVDSEGIPVAIKRVFNTVSDGRTVNILSDSFLCKRVLREIRLLNHFHHPNILGLRDIFVHFEEPAMHKLYLVTELMRTDLAQVIHDQRIVISPQHIQYFMYHILLGLHVLHEAGVVHRDLHPGNILLADNNDITICDFNLAREDTADANKTHYVTHRWYRAPELVMQFKGFTKLVDMWSAGCVMAEMFNRKALFRGSTFYNQLNKIVEVVGTPKLEDVVMFSSPSARDYLRNSLSNVPARAWTAVVPTADPVALDLIAKMLEFNPQRRISTEQALRHPYFESLFDPLDLTEGLSERFHFDESVTDVWDMHKIFTAEVERFNDLRERREEVARERAMAAQQQGEQVLGTDHMPRTHSLMELAGNAPAPS
Complex: CQ8_A_3(4ZZN) / Model_25(4ZZN/A) = [6.4] Download823.0719.08MQAKGEAAMRDLIAELHAMQSPYTVQRFISSGSYGAVCAGVDSEGIPVAIKRVFNTVSDGRTVNILSDSFLCKRVLREIRLLNHFHHPNILGLRDIFVHFEEPAMHKLYLVTELMRTDLAQVIHDQRIVISPQHIQYFMYHILLGLHVLHEAGVVHRDLHPGNILLADNNDITICDFNLAREDTADANKTHYVTHRWYRAPELVMQFKGFTKLVDMWSAGCVMAEMFNRKALFRGSTFYNQLNKIVEVVGTPKLEDVVMFSSPSARDYLRNSLSNVPARAWTAVVPTADPVALDLIAKMLEFNPQRRISTEQALRHPYFESLFDPLDLTEGLSERFHFDESVTDVWDMHKIFTAEVERFNDLRERREEVARERAMAAQQQGEQVLGTDHMPRTHSLMELAGNAPAPS
Complex: 620_A_2(4XOZ) / Model_19(4XOZ/A) = [6.2] Download1036.8437.96MQAKGEAAMRDLIAELHAMQSPYTVQRFISSGSYGAVCAGVDSEGIPVAIKRVFNTVSDGRTVNILSDSFLCKRVLREIRLLNHFHHPNILGLRDIFVHFEEPAMHKLYLVTELMRTDLAQVIHDQRIVISPQHIQYFMYHILLGLHVLHEAGVVHRDLHPGNILLADNNDITICDFNLAREDTADANKTHYVTHRWYRAPELVMQFKGFTKLVDMWSAGCVMAEMFNRKALFRGSTFYNQLNKIVEVVGTPKLEDVVMFSSPSARDYLRNSLSNVPARAWTAVVPTADPVALDLIAKMLEFNPQRRISTEQALRHPYFESLFDPLDLTEGLSERFHFDESVTDVWDMHKIFTAEVERFNDLRERREEVARERAMAAQQQGEQVLGTDHMPRTHSLMELAGNAPAPS
Complex: DX4_A_2(4XP3) / Model_14(4XP3/A) = [6.0] Download525.7420.19MQAKGEAAMRDLIAELHAMQSPYTVQRFISSGSYGAVCAGVDSEGIPVAIKRVFNTVSDGRTVNILSDSFLCKRVLREIRLLNHFHHPNILGLRDIFVHFEEPAMHKLYLVTELMRTDLAQVIHDQRIVISPQHIQYFMYHILLGLHVLHEAGVVHRDLHPGNILLADNNDITICDFNLAREDTADANKTHYVTHRWYRAPELVMQFKGFTKLVDMWSAGCVMAEMFNRKALFRGSTFYNQLNKIVEVVGTPKLEDVVMFSSPSARDYLRNSLSNVPARAWTAVVPTADPVALDLIAKMLEFNPQRRISTEQALRHPYFESLFDPLDLTEGLSERFHFDESVTDVWDMHKIFTAEVERFNDLRERREEVARERAMAAQQQGEQVLGTDHMPRTHSLMELAGNAPAPS
Complex: 6PB_A_2(3QYW) / Model_15(3QYW/A) = [5.9] Download843.5321.92MQAKGEAAMRDLIAELHAMQSPYTVQRFISSGSYGAVCAGVDSEGIPVAIKRVFNTVSDGRTVNILSDSFLCKRVLREIRLLNHFHHPNILGLRDIFVHFEEPAMHKLYLVTELMRTDLAQVIHDQRIVISPQHIQYFMYHILLGLHVLHEAGVVHRDLHPGNILLADNNDITICDFNLAREDTADANKTHYVTHRWYRAPELVMQFKGFTKLVDMWSAGCVMAEMFNRKALFRGSTFYNQLNKIVEVVGTPKLEDVVMFSSPSARDYLRNSLSNVPARAWTAVVPTADPVALDLIAKMLEFNPQRRISTEQALRHPYFESLFDPLDLTEGLSERFHFDESVTDVWDMHKIFTAEVERFNDLRERREEVARERAMAAQQQGEQVLGTDHMPRTHSLMELAGNAPAPS
Consensus
[pKd Mean = 6.30]		-893
(s=237)		22
(s=7)		MQAKGEAAMRDLIAELHAMQSPYTVQRFISSGSYGAVCAGVDSEGIPVAIKRVFNTVSDGRTVNILSDSFLCKRVLREIRLLNHFHHPNILGLRDIFVHFEEPAMHKLYLVTELMRTDLAQVIHDQRIVISPQHIQYFMYHILLGLHVLHEAGVVHRDLHPGNILLADNNDITICDFNLAREDTADANKTHYVTHRWYRAPELVMQFKGFTKLVDMWSAGCVMAEMFNRKALFRGSTFYNQLNKIVEVVGTPKLEDVVMFSSPSARDYLRNSLSNVPARAWTAVVPTADPVALDLIAKMLEFNPQRRISTEQALRHPYFESLFDPLDLTEGLSERFHFDESVTDVWDMHKIFTAEVERFNDLRERREEVARERAMAAQQQGEQVLGTDHMPRTHSLMELAGNAPAPS



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]
ARG27CZ171[C],
PHE28CD2171[B],
PHE28CZ372[C], 1[B],
PHE28O571[O], 4[C],
PHE28C571[O], 3[C], 1[B],
PHE28CE1171[B],
PHE28CD1171[B],
PHE28CE2371[O], 1[C], 1[B],
ILE29CG28873[S], 8[O], 20[N], 54[C], 1[P],
ILE29CA5371[S], 6[O], 10[N], 35[C],
ILE29CB8071[S], 6[O], 21[N], 51[C],
ILE29CG18171[S], 5[O], 20[N], 53[C],
ILE29C5771[S], 6[O], 37[C], 11[N], 1[P],
ILE29CD19671[S], 6[O], 28[N], 59[C],
ILE29N2572[O], 17[C], 5[N],
ILE29O4877[O], 28[C], 11[N], 1[P],
SER30O3271[S], 6[O], 2[N], 21[C], 1[P],
SER30OG6473[S], 14[O], 8[N], 35[C], 3[P],
SER30CB6172[S], 10[O], 35[C], 12[N], 1[P],
SER30N4871[S], 6[O], 32[C], 7[N], 1[P],
SER30C3071[S], 7[O], 2[N], 18[C], 1[P],
SER30CA3576[O], 3[N], 24[C], 1[P],
SER31CA2276[O], 14[C], 1[P],
SER31C3672[S], 11[O], 2[N], 18[C], 2[P],
SER31OG1272[O], 8[C], 1[P],
SER31N2677[O], 1[N], 16[C], 1[P],
SER31O4372[S], 13[O], 3[N], 21[C], 3[P],
SER31CB1272[O], 9[C],
GLY32N3372[S], 8[O], 2[N], 18[C], 2[P],
GLY32O1771[S], 4[O], 1[N], 10[C],
GLY32CA3572[S], 10[O], 2[N], 18[C], 2[P],
GLY32C2672[S], 5[O], 1[N], 16[C], 1[P],
SER33CA1471[S], 3[O], 1[N], 9[C],
SER33C371[O], 2[C],
SER33CB1371[S], 3[O], 1[N], 8[C],
SER33N2672[S], 6[O], 1[N], 15[C], 1[P],
SER33OG1371[S], 3[O], 1[N], 8[C],
TYR34CE1472[O], 1[C], 1[P],
TYR34CB571[O], 4[C],
TYR34C271[O], 1[C],
TYR34CG672[O], 4[C],
TYR34CZ473[O], 1[P],
TYR34O272[C],
TYR34CD1672[O], 4[C],
TYR34CD2972[O], 1[N], 6[C],
TYR34CA271[O], 1[C],
TYR34N972[O], 1[N], 6[C],
TYR34CE2873[O], 1[N], 4[C],
GLY35C1173[O], 7[C],
GLY35O1974[O], 1[N], 12[C], 1[P],
GLY35N572[O], 3[C],
GLY35CA272[O],
ALA36CA1274[O], 6[C], 1[P],
ALA36CB171[C],
ALA36C2773[O], 2[N], 20[C], 1[P],
ALA36N773[O], 3[C], 1[B],
ALA36O2674[O], 2[N], 19[C],
VAL37CB10573[S], 12[O], 28[N], 58[C], 2[P],
VAL37N4672[S], 7[O], 3[N], 32[C], 1[P],
VAL37O3971[S], 3[O], 8[N], 26[C],
VAL37CG210873[S], 16[O], 24[N], 61[C], 3[P],
VAL37C5771[S], 3[O], 12[N], 40[C],
VAL37CA7072[S], 8[O], 13[N], 45[C], 1[P],
VAL37CG111173[S], 11[O], 29[N], 64[C], 2[P],
CYS38O6671[S], 1[O], 26[N], 38[C],
CYS38C4471[O], 16[N], 27[C],
CYS38N4871[S], 2[O], 10[N], 34[C],
CYS38CA1771[O], 11[C], 4[N],
ALA39CB26712[C], 14[N],
ALA39CA2178[C], 13[N],
ALA39N2171[O], 8[C], 12[N],
VAL48O41719[N], 22[C],
VAL48CA20710[N], 10[C],
VAL48CB572[C], 3[N],
VAL48C49723[N], 26[C],
ALA49N61727[N], 34[C],
ALA49C6971[S], 28[N], 40[C],
ALA49O58723[N], 35[C],
ALA49CA7471[S], 1[O], 28[N], 44[C],
ALA49CB8872[S], 4[O], 28[N], 53[C],
ILE50CB575[C],
ILE50CA41713[N], 28[C],
ILE50O5371[S], 3[O], 12[N], 37[C],
ILE50C5271[S], 2[O], 14[N], 35[C],
ILE50CG2474[C],
ILE50CG1373[C],
ILE50N6871[S], 1[O], 26[N], 40[C],
LYS51NZ8573[S], 14[O], 15[N], 49[C], 3[P],
LYS51CG9273[S], 12[O], 16[N], 57[C], 3[P],
LYS51CA5472[S], 6[O], 8[N], 38[C],
LYS51CD9473[S], 14[O], 16[N], 57[C], 3[P],
LYS51N5072[S], 2[O], 12[N], 34[C],
LYS51CE8773[S], 15[O], 16[N], 49[C], 3[P],
LYS51CB7472[S], 10[O], 11[N], 49[C], 2[P],
LYS51O13713[C],
LYS51C1471[O], 1[N], 12[C],
ARG52O272[C],
ARG52N878[C],
ARG52CA171[C],
ARG52C272[C],
VAL53CB777[C],
VAL53CG2972[O], 7[C],
VAL53CG11171[O], 10[C],
VAL53N474[C],
VAL53CA474[C],
ILE65CD1272[C],
ILE65CG2373[C],
LEU71O272[C],
ARG74C575[C],
ARG74CA272[C],
ARG74O676[C],
ARG74CD171[O],
ARG74CB471[O], 3[C],
ARG74NE171[O],
ARG74CZ271[O], 1[P],
ARG74CG271[O], 1[P],
VAL75CG1676[C],
VAL75N575[C],
VAL75CG2777[C],
VAL75O676[C],
VAL75C676[C],
VAL75CA676[C],
VAL75CB676[C],
LEU76CA373[C],
LEU76C373[C],
LEU76N474[C],
LEU76O373[C],
ARG77O373[C],
ARG77CA272[C],
ARG77C373[C],
ARG77N373[C],
GLU78OE23071[S], 10[O], 15[C], 2[N], 2[P],
GLU78N676[C],
GLU78O676[C],
GLU78CB972[O], 7[C],
GLU78C777[C],
GLU78CD2371[S], 8[O], 12[C], 2[P],
GLU78CG1274[O], 8[C],
GLU78OE12671[S], 10[O], 13[C], 2[P],
GLU78CA676[C],
ILE79CA676[C],
ILE79CB676[C],
ILE79CD1676[C],
ILE79O474[C],
ILE79C474[C],
ILE79N676[C],
ILE79CG1777[C],
ILE79CG2474[C],
ARG80N272[C],
LEU82CD11472[O], 12[C],
LEU82N373[C],
LEU82CG777[C],
LEU82C171[C],
LEU82CD2474[C],
LEU82CB575[C],
LEU82CA373[C],
ASN83OD1171[C],
ASN83N171[C],
LEU91O271[N], 1[C],
LEU91CB4071[S], 3[O], 12[N], 24[C],
LEU91CA1276[N], 6[C],
LEU91N271[N], 1[C],
LEU91CD28472[S], 6[O], 25[N], 50[C], 1[P],
LEU91C673[N], 3[C],
LEU91CG6371[S], 3[O], 20[N], 39[C],
LEU91CD16371[S], 2[O], 21[N], 39[C],
GLY92C672[N], 4[C],
GLY92N372[N], 1[C],
GLY92O1876[N], 12[C],
LEU93CD1777[C],
LEU93N272[C],
LEU93CA474[C],
LEU93CD213712[C],
LEU93CB575[C],
LEU93CG979[C],
ASP95O272[C],
ILE96CG1373[C],
ILE96CD1373[C],
LEU108CD2777[C],
LEU108O272[C],
LEU108CD1474[C],
LEU108CG474[C],
LEU108CB272[C],
TYR109O171[C],
TYR109C878[C],
TYR109CA171[C],
LEU110O3171[O], 9[N], 21[C],
LEU110CB1771[O], 16[C],
LEU110CA14714[C],
LEU110CG1471[O], 13[C],
LEU110CD211711[C],
LEU110CD11571[O], 14[C],
LEU110C16716[C],
LEU110N12712[C],
VAL111CG2272[C],
VAL111N12712[C],
VAL111C2476[N], 18[C],
VAL111CB474[C],
VAL111O1774[N], 13[C],
VAL111CG1272[C],
VAL111CA1572[N], 13[C],
THR112C48718[N], 30[C],
THR112CB6872[S], 2[O], 23[N], 41[C],
THR112CG26071[S], 3[O], 19[N], 37[C],
THR112OG18372[S], 4[O], 28[N], 49[C],
THR112N42716[N], 26[C],
THR112CA47719[N], 28[C],
THR112O53720[N], 33[C],
GLU113OE1473[N], 1[C],
GLU113CG20710[N], 10[C],
GLU113N43717[N], 26[C],
GLU113CB29714[N], 15[C],
GLU113CA41716[N], 25[C],
GLU113CD976[N], 3[C],
GLU113C57726[N], 31[C],
GLU113OE2171[N],
GLU113O7171[S], 28[N], 42[C],
LEU114CG57723[N], 33[C],
LEU114C60727[N], 32[C],
LEU114CB54724[N], 29[C],
LEU114O55723[N], 31[C],
LEU114CA63727[N], 35[C],
LEU114CD236718[N], 18[C],
LEU114CD17771[S], 3[O], 28[N], 44[C],
LEU114N56725[N], 31[C],
MET115O7671[S], 4[O], 27[N], 43[C],
MET115SD52724[N], 28[C],
MET115N7771[S], 2[O], 28[N], 45[C],
MET115CA7071[S], 2[O], 27[N], 39[C],
MET115CE37716[N], 21[C],
MET115CB8071[S], 3[O], 28[N], 47[C],
MET115C7071[S], 3[O], 27[N], 38[C],
MET115CG7571[S], 2[O], 28[N], 43[C],
ARG116C4973[O], 18[N], 28[C],
ARG116CZ272[C],
ARG116CD671[O], 4[C], 1[N],
ARG116CB2872[O], 15[C], 11[N],
ARG116CG1572[O], 9[C], 4[N],
ARG116O4374[O], 16[N], 23[C],
ARG116N5672[O], 21[N], 33[C],
ARG116NE371[O], 2[C],
ARG116CA4372[O], 17[N], 24[C],
THR117CB2573[O], 15[C], 7[N],
THR117C6372[S], 4[O], 19[N], 38[C],
THR117N5673[O], 20[N], 33[C],
THR117OG11974[O], 4[N], 11[C],
THR117CG21572[O], 10[C], 3[N],
THR117CA5174[O], 17[N], 30[C],
THR117O7672[S], 4[O], 26[N], 44[C],
ASP118OD12572[S], 6[O], 2[N], 15[C],
ASP118OD28673[S], 13[O], 17[N], 50[C], 2[P],
ASP118CB7972[S], 10[O], 17[N], 49[C], 1[P],
ASP118CG6872[S], 11[O], 10[N], 44[C], 1[P],
ASP118N5472[S], 5[O], 15[N], 32[C],
ASP118CA4472[S], 5[O], 11[N], 26[C],
ASP118C1271[S], 3[O], 8[C],
ASP118O1073[O], 7[C],
LEU119C171[C],
LEU119N873[O], 5[C],
LEU119CA171[C],
ALA120C171[C],
ALA120N372[O], 1[C],
ALA120CB471[S], 2[O], 1[C],
ALA120CA271[O], 1[C],
GLN121CA673[O], 3[C],
GLN121N774[O], 3[C],
GLN121C272[O],
GLN121CG2171[S], 5[O], 15[C],
GLN121CD3972[S], 6[O], 9[N], 21[C],
GLN121NE25572[S], 8[O], 9[N], 35[C],
GLN121OE14072[S], 5[O], 9[N], 24[C],
GLN121CB1574[O], 11[C],
VAL122N272[O],
HIS156NE2171[C],
HIS156CE1171[C],
ASP158O171[O],
ASP158CG272[O],
ASP158CB171[O],
ASP158OD2473[O], 1[P],
HIS160CE11571[S], 7[O], 1[N], 4[C], 2[P],
HIS160ND1673[O], 3[C],
HIS160CG373[O],
HIS160CD21071[S], 4[O], 1[N], 4[C],
HIS160NE21971[S], 9[O], 1[N], 5[C], 3[P],
HIS160O171[C],
PRO161C671[S], 2[O], 3[C],
PRO161O771[S], 2[O], 1[N], 3[C],
GLY162N971[S], 4[O], 1[N], 3[C],
GLY162O6973[S], 15[O], 9[N], 39[C], 3[P],
GLY162C3873[S], 13[O], 2[N], 17[C], 3[P],
GLY162CA2471[S], 8[O], 1[N], 12[C], 2[P],
ASN163OD13873[S], 15[O], 2[N], 15[C], 3[P],
ASN163CG2772[S], 13[O], 1[N], 8[C], 3[P],
ASN163CB2172[S], 10[O], 1[N], 6[C], 2[P],
ASN163ND22071[S], 10[O], 1[N], 6[C], 2[P],
ASN163C2072[S], 8[O], 1[N], 8[C], 1[P],
ASN163O1572[S], 5[O], 1[N], 6[C], 1[P],
ASN163N2672[S], 10[O], 1[N], 11[C], 2[P],
ASN163CA2972[S], 11[O], 1[N], 12[C], 3[P],
ILE164CA771[O], 1[N], 5[C],
ILE164C1071[S], 1[O], 1[N], 7[C],
ILE164O1371[S], 2[O], 1[N], 9[C],
ILE164N1371[S], 4[O], 1[N], 6[C], 1[P],
LEU165CA7672[S], 3[O], 27[N], 43[C],
LEU165CB9173[S], 6[O], 29[N], 52[C],
LEU165N3671[S], 1[O], 10[N], 24[C],
LEU165CG10873[S], 12[O], 29[N], 61[C], 2[P],
LEU165CD211573[S], 15[O], 29[N], 65[C], 2[P],
LEU165CD110973[S], 11[O], 29[N], 62[C], 2[P],
LEU165C3671[O], 14[N], 21[C],
LEU166O4072[O], 16[N], 22[C],
LEU166C20710[N], 10[C],
LEU166CA272[C],
LEU166N4373[O], 17[N], 23[C],
LEU166CB171[C],
THR173CG2372[N], 1[C],
THR173OG134714[N], 20[C],
THR173O772[N], 5[C],
THR173C272[C],
THR173CB674[N], 2[C],
ILE174N171[C],
ILE174CG2171[C],
ILE174CA373[C],
ILE174C471[O], 3[C],
ILE174O471[O], 3[C],
CYS175CB7373[S], 11[O], 15[N], 41[C], 3[P],
CYS175C2271[S], 9[O], 3[N], 7[C], 2[P],
CYS175O1871[S], 9[O], 1[N], 5[C], 2[P],
CYS175SG8873[S], 14[O], 21[N], 47[C], 3[P],
CYS175N1671[S], 5[O], 3[N], 6[C], 1[P],
CYS175CA3271[S], 7[O], 7[N], 16[C], 1[P],
ASP176OD12671[S], 12[O], 1[N], 9[C], 3[P],
ASP176CA3071[S], 11[O], 2[N], 13[C], 3[P],
ASP176O1075[O], 3[C], 2[P],
ASP176OD23472[S], 14[O], 2[N], 13[C], 3[P],
ASP176CB3172[S], 13[O], 2[N], 11[C], 3[P],
ASP176C1671[S], 7[O], 6[C], 2[P],
ASP176CG3172[S], 13[O], 1[N], 12[C], 3[P],
ASP176N3671[S], 11[O], 4[N], 17[C], 3[P],
PHE177C471[O], 3[C],
PHE177CD1271[O], 1[C],
PHE177CA372[O], 1[C],
PHE177CB272[C],
PHE177N1776[O], 9[C], 2[P],
PHE177CE1171[C],
ASN178CA672[O], 3[C], 1[P],
ASN178CG1677[O], 7[C], 2[P],
ASN178O171[O],
ASN178ND22271[S], 10[O], 8[C], 3[P],
ASN178C171[O],
ASN178N973[O], 5[C], 1[P],
ASN178OD11677[O], 7[C], 2[P],
ASN178CB1175[O], 4[C], 2[P],
LEU179CD1171[O],
LEU179CG171[O],
LEU179N171[O],
PHE352CZ373[C],
PHE352CD1373[C],
PHE352CE1474[C],
Total = 359



Download csv file of statistical distribution of contacts