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 :C4_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 C4_S1
Complex: BB2_A_2(5JF1) / Model_12(5JF1/A) = [5.9] Download838.5114.39MITMDDIIREGNPTLREVAKEVSLPLSEEDISLGKEMLEFLKNSQDPIKAEELHLRGGVGLAAPQLDISKRIIAVHVPSPDPEADGPSLSTVMYNPKILSHSVQDACLGEGEGCLSVDREVPGYVVRHAKITVSYYDMNGEKHKIRLKNYESIVVQHEIDHINGVMFYDHINDQNPFALKEGVLVIE
Complex: SB8_A_4(2AIA) / Model_8(2AIA/A) = [5.8] Download802.077.55MITMDDIIREGNPTLREVAKEVSLPLSEEDISLGKEMLEFLKNSQDPIKAEELHLRGGVGLAAPQLDISKRIIAVHVPSPDPEADGPSLSTVMYNPKILSHSVQDACLGEGEGCLSVDREVPGYVVRHAKITVSYYDMNGEKHKIRLKNYESIVVQHEIDHINGVMFYDHINDQNPFALKEGVLVIE
Complex: 5LI_P_4(3SW8) / Model_5(3SW8/P) = [5.2] Download734.2820.26MITMDDIIREGNPTLREVAKEVSLPLSEEDISLGKEMLEFLKNSQDPIKAEELHLRGGVGLAAPQLDISKRIIAVHVPSPDPEADGPSLSTVMYNPKILSHSVQDACLGEGEGCLSVDREVPGYVVRHAKITVSYYDMNGEKHKIRLKNYESIVVQHEIDHINGVMFYDHINDQNPFALKEGVLVIE
Complex: 7JT_A_2(5JF5) / Model_16(5JF5/A) = [4.9] Download505.5322.05MITMDDIIREGNPTLREVAKEVSLPLSEEDISLGKEMLEFLKNSQDPIKAEELHLRGGVGLAAPQLDISKRIIAVHVPSPDPEADGPSLSTVMYNPKILSHSVQDACLGEGEGCLSVDREVPGYVVRHAKITVSYYDMNGEKHKIRLKNYESIVVQHEIDHINGVMFYDHINDQNPFALKEGVLVIE
Complex: 6JT_A_2(5JF4) / Model_15(5JF4/A) = [4.8] Download565.2322.05MITMDDIIREGNPTLREVAKEVSLPLSEEDISLGKEMLEFLKNSQDPIKAEELHLRGGVGLAAPQLDISKRIIAVHVPSPDPEADGPSLSTVMYNPKILSHSVQDACLGEGEGCLSVDREVPGYVVRHAKITVSYYDMNGEKHKIRLKNYESIVVQHEIDHINGVMFYDHINDQNPFALKEGVLVIE
Consensus
[pKd Mean = 5.32]		-689
(s=131)		17
(s=5)		MITMDDIIREGNPTLREVAKEVSLPLSEEDISLGKEMLEFLKNSQDPIKAEELHLRGGVGLAAPQLDISKRIIAVHVPSPDPEADGPSLSTVMYNPKILSHSVQDACLGEGEGCLSVDREVPGYVVRHAKITVSYYDMNGEKHKIRLKNYESIVVQHEIDHINGVMFYDHINDQNPFALKEGVLVIE



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]
MET4CE2132[O],
ILE7CG16136[O],
ILE7CG229135[N], 9[C], 15[O],
ILE7CD1361317[C], 14[O], 5[N],
LEU15CD24134[O],
PHE40CD23132[C], 1[N],
PHE40CE121135[N], 6[O], 10[C],
PHE40CZ18131[O], 15[C], 2[N],
PHE40CD13133[C],
PHE40CE227137[N], 15[C], 5[O],
LEU41CG23133[O], 13[C], 7[N],
LEU41CD2951349[C], 26[O], 19[N],
LEU41CD120133[O], 9[C], 8[N],
SER44OG16134[N], 6[O], 6[C],
GLN45CG3132[N], 1[O],
GLN45CD1131[N],
GLN45NE211134[N], 6[O], 1[C],
ILE48CG25133[O], 1[C], 1[S],
ILE48CG13132[O], 1[S],
ILE48CD13131[S], 2[O],
ARG56NE561310[N], 14[O], 32[C],
ARG56CG24137[N], 2[O], 15[C],
ARG56CD25137[N], 3[O], 15[C],
ARG56CZ651313[N], 15[O], 37[C],
VAL59CG11571315[N], 1[B], 14[O], 123[C], 1[S],
VAL59CG2210131[B], 142[C], 1[S], 34[O], 29[N],
LEU61CD2361315[O], 10[C], 11[N],
LEU61CD1741330[C], 1[S], 29[O], 14[N],
LEU61CG641326[O], 25[C], 1[S], 12[N],
GLN65NE21141331[O], 64[C], 1[S], 17[N],
GLN65CD94131[S], 49[C], 28[O], 15[N],
GLN65CG621312[N], 25[O], 25[C],
GLN65OE11031315[N], 1[S], 56[C], 30[O],
ILE73CG2111311[O],
VAL75CG113132[N], 1[O], 10[C],
VAL75CG21131[C],
VAL77CG230131[O], 25[C], 1[S], 2[N],
VAL77CG12132[C],
PRO78CG1131[C],
PRO78CD4133[C], 1[N],
PRO80CG1131[C],
PRO82CG1131[O],
GLU83CD13138[C], 1[S], 2[O], 2[N],
GLU83CG14132[N], 1[S], 8[C], 3[O],
GLU83OE111132[N], 8[C], 1[O],
GLU83OE213132[O], 1[S], 8[C], 2[N],
ASP85OD11131[O],
ASP85OD22131[O], 1[C],
ASP85CG2131[O], 1[C],
PRO87CD3132[C], 1[O],
LEU89CD17131[N], 6[C],
LEU108CD11091310[N], 1[B], 90[C], 6[O],
LEU108CG76132[N], 1[B], 68[C], 4[O],
LEU108CD257131[B], 50[C], 3[O], 2[N],
GLU110OE226132[O], 21[C], 3[N],
GLU110CG271322[C], 2[O], 3[N],
GLU110OE1391332[C], 4[O], 3[N],
GLU110CD29134[N], 23[C], 2[O],
GLU112OE21501319[N], 19[O], 109[C], 1[B],
GLU112CG134131[B], 110[C], 8[O], 12[N],
GLU112CD121139[N], 1[B], 7[O], 101[C],
GLU112OE1115138[N], 1[B], 11[O], 92[C],
CYS114SG46135[N], 1[S], 26[C], 13[O],
LEU115CG1431325[N], 1[S], 81[C], 35[O],
LEU115CD21311325[N], 70[C], 1[S], 35[O],
LEU115CD11381325[N], 77[C], 1[S], 35[O],
SER116OG581320[C], 26[O], 12[N],
VAL117CG2121312[O],
TYR124CD11131[O],
VAL125CG1191317[C], 1[B],
VAL125CG226131[O], 23[C],
ARG127CG9131[B], 7[C],
ARG127NE58131[B], 1[O], 52[C], 2[N],
ARG127CD341332[C], 1[B],
ARG127CZ51131[B], 1[O], 47[C],
TYR150CZ1091312[N], 1[B], 84[C], 12[O],
TYR150CE21011310[O], 79[C], 1[B], 11[N],
TYR150CD158133[O], 50[C], 1[B], 4[N],
TYR150CG53134[N], 1[B], 46[C], 2[O],
TYR150CD265135[N], 1[B], 55[C], 4[O],
TYR150CE190131[B], 70[C], 10[O], 9[N],
ILE153CG294133[N], 1[B], 82[C], 6[O],
ILE153CG1421338[C], 1[O], 1[B], 1[N],
ILE153CD1221320[C], 1[B],
VAL154CG2134131[B], 105[C], 1[S], 12[O], 12[N],
VAL154CG1161131[B], 24[O], 113[C], 1[S], 19[N],
HIS157ND1198131[B], 38[O], 128[C], 1[S], 27[N],
HIS157CD21891325[N], 1[B], 38[O], 121[C], 1[S],
HIS157CE1200131[B], 38[O], 130[C], 1[S], 27[N],
HIS157NE21961327[N], 1[B], 126[C], 1[S], 38[O],
HIS157CG190131[S], 123[C], 38[O], 1[B], 24[N],
GLU158OE11601321[N], 1[S], 99[C], 35[O], 1[B],
GLU158CD1641317[N], 1[S], 106[C], 36[O], 1[B],
GLU158CG1411332[O], 1[S], 87[C], 1[B], 17[N],
GLU158OE217513114[C], 1[S], 35[O], 22[N],
HIS161CD21121329[O], 1[S], 66[C], 15[N],
HIS161CG571312[N], 19[C], 26[O],
HIS161CE1851315[N], 1[S], 41[C], 27[O],
HIS161NE21261315[N], 30[O], 79[C], 1[S],
HIS161ND1491312[N], 25[O], 12[C],
MET166CE111311[O],
MET166SD3133[O],
PHE167CD294139[N], 23[O], 61[C],
PHE167CE112131[N], 8[C], 3[O],
PHE167CE2511315[O], 32[C], 4[N],
PHE167CG731353[C], 14[O], 1[B], 3[N],
PHE167CD135132[N], 1[B], 27[C], 5[O],
PHE167CZ12132[O], 8[C], 2[N],
ILE186CG22132[C],
GLU187CG2132[C],
GLU187OE22132[C],
GLU187CD1131[C],
Total = 112



Download csv file of statistical distribution of contacts