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: JWT_C_11(4B4M) / Model_94(4B4M/C) = [6.2] Download1073.8733.83MKGIILAGGSGTRLYPLTKATSKQLMPIYDKPMIYYPMSTLMLAGIKEILIISTPQDTPRFKELFGNGNDLGLQIEYAVQESPDGLAQAFIIGEEFIGDDSVCLVLGDNIYYGGGLSKMLQRAASKDTGATVFGYHVNDPERFGVVEFDENMQALSIEEKPAQPKSNYAVTGLYFYDNEVISIAKGIKPSERGELEITDVNKAYLDKGKLSVELMGRGFAWLDTGTHESLLEASTFIETIEKRQNLKVACLEEIAYRMGYIDKEQLLALAQPLKKNQYGQYLLNLAAE
Complex: P3I_B_8(5FTS) / Model_87(5FTS/B) = [6.1] Download1130.8535.12MKGIILAGGSGTRLYPLTKATSKQLMPIYDKPMIYYPMSTLMLAGIKEILIISTPQDTPRFKELFGNGNDLGLQIEYAVQESPDGLAQAFIIGEEFIGDDSVCLVLGDNIYYGGGLSKMLQRAASKDTGATVFGYHVNDPERFGVVEFDENMQALSIEEKPAQPKSNYAVTGLYFYDNEVISIAKGIKPSERGELEITDVNKAYLDKGKLSVELMGRGFAWLDTGTHESLLEASTFIETIEKRQNLKVACLEEIAYRMGYIDKEQLLALAQPLKKNQYGQYLLNLAAE
Complex: DH5_A_5(5FU8) / Model_76(5FU8/A) = [6.0] Download1107.3234.38MKGIILAGGSGTRLYPLTKATSKQLMPIYDKPMIYYPMSTLMLAGIKEILIISTPQDTPRFKELFGNGNDLGLQIEYAVQESPDGLAQAFIIGEEFIGDDSVCLVLGDNIYYGGGLSKMLQRAASKDTGATVFGYHVNDPERFGVVEFDENMQALSIEEKPAQPKSNYAVTGLYFYDNEVISIAKGIKPSERGELEITDVNKAYLDKGKLSVELMGRGFAWLDTGTHESLLEASTFIETIEKRQNLKVACLEEIAYRMGYIDKEQLLALAQPLKKNQYGQYLLNLAAE
Complex: KDT_C_11(5FTV) / Model_82(5FTV/C) = [6.0] Download1041.9936.30MKGIILAGGSGTRLYPLTKATSKQLMPIYDKPMIYYPMSTLMLAGIKEILIISTPQDTPRFKELFGNGNDLGLQIEYAVQESPDGLAQAFIIGEEFIGDDSVCLVLGDNIYYGGGLSKMLQRAASKDTGATVFGYHVNDPERFGVVEFDENMQALSIEEKPAQPKSNYAVTGLYFYDNEVISIAKGIKPSERGELEITDVNKAYLDKGKLSVELMGRGFAWLDTGTHESLLEASTFIETIEKRQNLKVACLEEIAYRMGYIDKEQLLALAQPLKKNQYGQYLLNLAAE
Complex: BBE_D_11(4B5B) / Model_89(4B5B/D) = [6.0] Download1298.4232.48MKGIILAGGSGTRLYPLTKATSKQLMPIYDKPMIYYPMSTLMLAGIKEILIISTPQDTPRFKELFGNGNDLGLQIEYAVQESPDGLAQAFIIGEEFIGDDSVCLVLGDNIYYGGGLSKMLQRAASKDTGATVFGYHVNDPERFGVVEFDENMQALSIEEKPAQPKSNYAVTGLYFYDNEVISIAKGIKPSERGELEITDVNKAYLDKGKLSVELMGRGFAWLDTGTHESLLEASTFIETIEKRQNLKVACLEEIAYRMGYIDKEQLLALAQPLKKNQYGQYLLNLAAE
Consensus
[pKd Mean = 6.06]
-1130
(s=89)
34
(s=1)
MKGIILAGGSGTRLYPLTKATSKQLMPIYDKPMIYYPMSTLMLAGIKEILIISTPQDTPRFKELFGNGNDLGLQIEYAVQESPDGLAQAFIIGEEFIGDDSVCLVLGDNIYYGGGLSKMLQRAASKDTGATVFGYHVNDPERFGVVEFDENMQALSIEEKPAQPKSNYAVTGLYFYDNEVISIAKGIKPSERGELEITDVNKAYLDKGKLSVELMGRGFAWLDTGTHESLLEASTFIETIEKRQNLKVACLEEIAYRMGYIDKEQLLALAQPLKKNQYGQYLLNLAAE



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]
LYS31CE151715[O],
LYS31NZ161716[O],
TYR36CE265171[F], 17[O], 47[C],
TYR36CD1221721[C], 1[F],
TYR36CG47171[F], 3[O], 43[C],
TYR36CZ201719[C], 1[F],
TYR36CD2821717[O], 1[F], 64[C],
TYR36CE19171[F], 8[C],
PRO37CD20171[F], 19[C],
PRO37CG1171[F],
SER39OG1931723[N], 129[C], 40[O], 1[F],
THR40OG11201782[C], 1[F], 32[O], 5[S],
THR40CG2751769[C], 5[O], 1[F],
MET42SD9178[C], 1[F],
MET42CE2171[B], 1[C],
MET42CG9179[C],
LEU43CD140617250[C], 56[N], 2[F], 85[O], 4[P], 5[S],
LEU43CD2407172[F], 5[S], 4[P], 86[O], 250[C], 56[N],
LEU43CG40117248[C], 56[N], 2[F], 82[O], 4[P], 5[S],
ILE110CG112171[F], 11[C],
ILE110CD11171[C],
ILE110CG2391737[C], 1[O], 1[F],
TYR111CD242171[F], 41[C],
TYR111CZ1171[C],
TYR111CD1391739[C],
TYR111CG761717[O], 1[F], 58[C],
TYR111CE2111710[C], 1[F],
TYR111CE1101710[C],
TYR112CZ194175[S], 8[P], 65[O], 92[C], 24[N],
TYR112CE21511773[C], 21[N], 5[S], 5[P], 47[O],
TYR112CG20417125[C], 17[N], 5[S], 57[O],
TYR112CD1239175[S], 2[P], 61[O], 137[C], 34[N],
TYR112CE12271730[N], 122[C], 5[P], 5[S], 65[O],
TYR112CD21721722[N], 94[C], 3[P], 5[S], 48[O],
LEU116CD22541767[O], 4[P], 5[S], 1[F], 33[N], 144[C],
LEU116CD11501795[C], 10[N], 1[F], 37[O], 2[P], 5[S],
LEU116CG227171[F], 5[S], 4[P], 54[O], 136[C], 27[N],
SER117OG3461783[O], 11[P], 5[S], 1[F], 47[N], 195[C],
LYS118CG49171[F], 10[P], 27[O], 10[C],
LYS118CD45176[C], 10[P], 28[O],
LYS118NZ33176[C], 6[P], 21[O],
LYS118CE48179[P], 30[O], 1[F], 7[C],
MET119CG4174[O],
MET119SD1171[O],
LEU120CG491718[O], 31[C],
LEU120CD1122172[P], 5[S], 27[O], 1[F], 4[N], 83[C],
LEU120CD24171[O], 3[C],
GLN121NE24171[C], 3[O],
GLN121OE11171[F],
GLN121CD2172[O],
MET215CE3173[O],
PHE219CD114176[O], 8[C],
PHE219CE122179[O], 1[P], 12[C],
PHE219CE2501714[C], 5[S], 31[O],
PHE219CZ31179[C], 22[O],
PHE219CD246175[S], 27[O], 14[C],
PHE219CG161716[O],
PHE236CE21171[O],
ILE237CG11171[C],
ILE237CD1361728[C], 8[O],
ILE240CG2381716[C], 10[N], 12[O],
ILE240CG1101710[C],
ILE240CD120179[O], 11[C],
GLU241OE217171[C], 16[O],
GLU241CG1171[O],
GLN244CD20175[O], 13[C], 2[N],
GLN244OE1911749[C], 19[N], 23[O],
GLN244NE2381710[O], 19[C], 9[N],
LEU246CD11281775[C], 31[N], 22[O],
LEU246CD2511716[O], 11[N], 24[C],
LEU246CG341718[C], 8[N], 8[O],
LYS247CG8171[N], 7[O],
VAL248CG22541745[N], 154[C], 5[S], 49[O], 1[F],
VAL248CG12771754[N], 166[C], 51[O], 5[S], 1[F],
CYS250SG471721[O], 17[N], 9[C],
LEU251CD223171[O], 1[F], 1[N], 20[C],
LEU251CG3171[F], 2[C],
GLU253CD2101734[O], 121[C], 55[N],
GLU253OE22181753[N], 131[C], 34[O],
GLU253OE12111756[N], 121[C], 34[O],
GLU253CG20217130[C], 37[N], 34[O],
ILE254CG13471756[N], 229[C], 52[O], 5[S], 2[F],
ILE254CG226917191[C], 37[N], 2[F], 36[O],
ILE254CD13561756[N], 232[C], 59[O], 5[S], 1[F],
TYR256CD21171[O],
ARG257CD2151722[O], 1[F], 44[N], 144[C],
ARG257NE211171[F], 19[O], 143[C], 44[N],
ARG257CZ1611717[O], 113[C], 30[N],
ARG257CG1731717[O], 1[F], 30[N], 121[C],
MET258CE511747[C], 1[F],
MET258CG911710[O], 1[F], 77[C],
MET258SD981785[C], 1[F], 8[O],
TYR260CE23171[B], 1[C],
TYR260CZ4172[B], 1[C],
TYR260CD21171[B],
TYR281CE2421717[O], 17[N], 8[C],
TYR281CZ511717[O], 17[C], 17[N],
LEU285CD1191717[O], 2[C],
LEU285CD217172[C], 15[O],
LEU285CG7177[O],
Total = 100



Download csv file of statistical distribution of contacts