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 :C2_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 C2_S1
Complex: SKD_A_2(2JKB) / Model_21(2JKB/A) = [6.7] Download341.122.37MNKRGLYSKLGISVVGISLLMGVPALIHANELNYGQLSISPIFQGGSYQLNNKSIDISPLLLDKLSGDSQTVVMKFKADKPNSLQALFGLSNSKAGFKNNYFSIFMRDSGEIGVEIRDAQKGINYLFSRPASLWGKHKGQAVENTLVFVSDSKDKTYTMYVNGIEVFSETVDTFLPISNINGIDKATLGAVNREGKEHYLAKGSIDEISLFNKAISDQEVSTIPLSNPFQLIFQSGDSTQANYFRIPTLYTLSSGRVLSSIDARYGGTHDSKSKINIATSYSDDNGKTWSEPIFAMKFNDYEEQLVYWPRDNKLKNSQISGSASFIDSSIVEDKKSGKTILLADVMPAGIGNNNANKADSGFKEINGHYYLKLKKNGDNDFRYTVRENGVVYDETTNKPTNYTINDKYEVLEGGKSLTVEQYSVDFDSGSLRERHNGKQVPMNVFYKDSLFKVTPTNYIAMTTSQNRGESWEQFKLLPPFLGEKHNGTYLCPGQGLALKSSNRLIFATYTSGELTYLISDDSGQTWKKSSASIPFENATAEAQMVELRDGVIRTFFRTTTGKIAYMTSRDSGETWSEVSYIDGIQQTSYGTQVSAIKYSQLIDGKEAVILSTPNSRSGRKGGQLVVGLVNKEDDSIDWKYHYDIDLPSYGYAYSAITELPNHHIGVLFEKYDSWSRNELHLSNVVQYIDLEINDLTK
Complex: SFJ_A_6(4XJA) / Model_26(4XJA/A) = [6.4] Download680.562.90MNKRGLYSKLGISVVGISLLMGVPALIHANELNYGQLSISPIFQGGSYQLNNKSIDISPLLLDKLSGDSQTVVMKFKADKPNSLQALFGLSNSKAGFKNNYFSIFMRDSGEIGVEIRDAQKGINYLFSRPASLWGKHKGQAVENTLVFVSDSKDKTYTMYVNGIEVFSETVDTFLPISNINGIDKATLGAVNREGKEHYLAKGSIDEISLFNKAISDQEVSTIPLSNPFQLIFQSGDSTQANYFRIPTLYTLSSGRVLSSIDARYGGTHDSKSKINIATSYSDDNGKTWSEPIFAMKFNDYEEQLVYWPRDNKLKNSQISGSASFIDSSIVEDKKSGKTILLADVMPAGIGNNNANKADSGFKEINGHYYLKLKKNGDNDFRYTVRENGVVYDETTNKPTNYTINDKYEVLEGGKSLTVEQYSVDFDSGSLRERHNGKQVPMNVFYKDSLFKVTPTNYIAMTTSQNRGESWEQFKLLPPFLGEKHNGTYLCPGQGLALKSSNRLIFATYTSGELTYLISDDSGQTWKKSSASIPFENATAEAQMVELRDGVIRTFFRTTTGKIAYMTSRDSGETWSEVSYIDGIQQTSYGTQVSAIKYSQLIDGKEAVILSTPNSRSGRKGGQLVVGLVNKEDDSIDWKYHYDIDLPSYGYAYSAITELPNHHIGVLFEKYDSWSRNELHLSNVVQYIDLEINDLTK
Complex: 19D_A_7(4XJU) / Model_25(4XJU/A) = [6.1] Download607.970.57MNKRGLYSKLGISVVGISLLMGVPALIHANELNYGQLSISPIFQGGSYQLNNKSIDISPLLLDKLSGDSQTVVMKFKADKPNSLQALFGLSNSKAGFKNNYFSIFMRDSGEIGVEIRDAQKGINYLFSRPASLWGKHKGQAVENTLVFVSDSKDKTYTMYVNGIEVFSETVDTFLPISNINGIDKATLGAVNREGKEHYLAKGSIDEISLFNKAISDQEVSTIPLSNPFQLIFQSGDSTQANYFRIPTLYTLSSGRVLSSIDARYGGTHDSKSKINIATSYSDDNGKTWSEPIFAMKFNDYEEQLVYWPRDNKLKNSQISGSASFIDSSIVEDKKSGKTILLADVMPAGIGNNNANKADSGFKEINGHYYLKLKKNGDNDFRYTVRENGVVYDETTNKPTNYTINDKYEVLEGGKSLTVEQYSVDFDSGSLRERHNGKQVPMNVFYKDSLFKVTPTNYIAMTTSQNRGESWEQFKLLPPFLGEKHNGTYLCPGQGLALKSSNRLIFATYTSGELTYLISDDSGQTWKKSSASIPFENATAEAQMVELRDGVIRTFFRTTTGKIAYMTSRDSGETWSEVSYIDGIQQTSYGTQVSAIKYSQLIDGKEAVILSTPNSRSGRKGGQLVVGLVNKEDDSIDWKYHYDIDLPSYGYAYSAITELPNHHIGVLFEKYDSWSRNELHLSNVVQYIDLEINDLTK
Complex: 7HV_A_2(4FPL) / Model_17(4FPL/A) = [5.4] Download712.32-0.67MNKRGLYSKLGISVVGISLLMGVPALIHANELNYGQLSISPIFQGGSYQLNNKSIDISPLLLDKLSGDSQTVVMKFKADKPNSLQALFGLSNSKAGFKNNYFSIFMRDSGEIGVEIRDAQKGINYLFSRPASLWGKHKGQAVENTLVFVSDSKDKTYTMYVNGIEVFSETVDTFLPISNINGIDKATLGAVNREGKEHYLAKGSIDEISLFNKAISDQEVSTIPLSNPFQLIFQSGDSTQANYFRIPTLYTLSSGRVLSSIDARYGGTHDSKSKINIATSYSDDNGKTWSEPIFAMKFNDYEEQLVYWPRDNKLKNSQISGSASFIDSSIVEDKKSGKTILLADVMPAGIGNNNANKADSGFKEINGHYYLKLKKNGDNDFRYTVRENGVVYDETTNKPTNYTINDKYEVLEGGKSLTVEQYSVDFDSGSLRERHNGKQVPMNVFYKDSLFKVTPTNYIAMTTSQNRGESWEQFKLLPPFLGEKHNGTYLCPGQGLALKSSNRLIFATYTSGELTYLISDDSGQTWKKSSASIPFENATAEAQMVELRDGVIRTFFRTTTGKIAYMTSRDSGETWSEVSYIDGIQQTSYGTQVSAIKYSQLIDGKEAVILSTPNSRSGRKGGQLVVGLVNKEDDSIDWKYHYDIDLPSYGYAYSAITELPNHHIGVLFEKYDSWSRNELHLSNVVQYIDLEINDLTK
Complex: DAN_A_2(4XOG) / Model_22(4XOG/A) = [5.4] Download552.391.82MNKRGLYSKLGISVVGISLLMGVPALIHANELNYGQLSISPIFQGGSYQLNNKSIDISPLLLDKLSGDSQTVVMKFKADKPNSLQALFGLSNSKAGFKNNYFSIFMRDSGEIGVEIRDAQKGINYLFSRPASLWGKHKGQAVENTLVFVSDSKDKTYTMYVNGIEVFSETVDTFLPISNINGIDKATLGAVNREGKEHYLAKGSIDEISLFNKAISDQEVSTIPLSNPFQLIFQSGDSTQANYFRIPTLYTLSSGRVLSSIDARYGGTHDSKSKINIATSYSDDNGKTWSEPIFAMKFNDYEEQLVYWPRDNKLKNSQISGSASFIDSSIVEDKKSGKTILLADVMPAGIGNNNANKADSGFKEINGHYYLKLKKNGDNDFRYTVRENGVVYDETTNKPTNYTINDKYEVLEGGKSLTVEQYSVDFDSGSLRERHNGKQVPMNVFYKDSLFKVTPTNYIAMTTSQNRGESWEQFKLLPPFLGEKHNGTYLCPGQGLALKSSNRLIFATYTSGELTYLISDDSGQTWKKSSASIPFENATAEAQMVELRDGVIRTFFRTTTGKIAYMTSRDSGETWSEVSYIDGIQQTSYGTQVSAIKYSQLIDGKEAVILSTPNSRSGRKGGQLVVGLVNKEDDSIDWKYHYDIDLPSYGYAYSAITELPNHHIGVLFEKYDSWSRNELHLSNVVQYIDLEINDLTK
Consensus
[pKd Mean = 6.00]
-578
(s=131)
1
(s=1)
MNKRGLYSKLGISVVGISLLMGVPALIHANELNYGQLSISPIFQGGSYQLNNKSIDISPLLLDKLSGDSQTVVMKFKADKPNSLQALFGLSNSKAGFKNNYFSIFMRDSGEIGVEIRDAQKGINYLFSRPASLWGKHKGQAVENTLVFVSDSKDKTYTMYVNGIEVFSETVDTFLPISNINGIDKATLGAVNREGKEHYLAKGSIDEISLFNKAISDQEVSTIPLSNPFQLIFQSGDSTQANYFRIPTLYTLSSGRVLSSIDARYGGTHDSKSKINIATSYSDDNGKTWSEPIFAMKFNDYEEQLVYWPRDNKLKNSQISGSASFIDSSIVEDKKSGKTILLADVMPAGIGNNNANKADSGFKEINGHYYLKLKKNGDNDFRYTVRENGVVYDETTNKPTNYTINDKYEVLEGGKSLTVEQYSVDFDSGSLRERHNGKQVPMNVFYKDSLFKVTPTNYIAMTTSQNRGESWEQFKLLPPFLGEKHNGTYLCPGQGLALKSSNRLIFATYTSGELTYLISDDSGQTWKKSSASIPFENATAEAQMVELRDGVIRTFFRTTTGKIAYMTSRDSGETWSEVSYIDGIQQTSYGTQVSAIKYSQLIDGKEAVILSTPNSRSGRKGGQLVVGLVNKEDDSIDWKYHYDIDLPSYGYAYSAITELPNHHIGVLFEKYDSWSRNELHLSNVVQYIDLEINDLTK



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]
ARG245CG63231[N], 30[O], 30[C], 2[F],
ARG245CD147235[N], 16[S], 65[C], 3[F], 58[O],
ARG245NE1872316[N], 16[S], 75[O], 3[F], 77[C],
ARG245CZ22623100[C], 3[F], 83[O], 24[N], 16[S],
ILE246CG11972324[N], 16[S], 116[C], 3[F], 38[O],
ILE246CD12682385[O], 3[F], 140[C], 24[N], 16[S],
ILE246CG2882310[O], 2[F], 55[C], 21[N],
ASP262OD120234[N], 10[C], 1[F], 5[O],
ASP262OD21212384[C], 2[F], 14[O], 21[N],
ASP262CG302317[C], 2[F], 5[O], 6[N],
ARG264CD222313[C], 2[F], 6[O], 1[N],
ARG264CZ2662316[S], 24[N], 157[C], 4[F], 62[O],
ARG264CG5235[O],
ARG264NE852320[N], 51[C], 2[F], 12[O],
THR268OG11231[C],
HIS269CD21231[C],
HIS269CG1231[C],
ASP270OD136223101[O], 5[F], 210[C], 24[N], 16[S],
ASP270CG3632324[N], 16[S], 101[O], 5[F], 211[C],
ASP270OD236323211[C], 5[F], 101[O], 16[S], 24[N],
SER271OG132237[N], 2[F], 98[C], 19[O],
LYS272CG6231[B], 1[O], 1[F], 2[C],
LYS272CD1231[C],
ILE275CD161231[N], 15[O], 35[C], 4[F],
GLN318NE28232[O], 1[F], 4[C],
GLN318OE11231[C],
SER324OG342323[C], 2[F], 4[O],
ILE326CG12512324[N], 187[C], 5[F], 29[O],
ILE326CD12822337[O], 5[F], 198[C], 12[S], 24[N],
ILE326CG218123132[C], 2[F], 18[O], 23[N],
ASP327OD129523197[C], 5[F], 48[O], 24[N], 16[S],
ASP327OD23112313[S], 24[N], 208[C], 5[F], 55[O],
ASP327CG2632324[N], 196[C], 5[F], 33[O],
ASP344OD21862324[N], 17[O], 2[F], 137[C],
ASP344CG150238[N], 16[O], 2[F], 120[C],
ASP344OD11072391[C], 1[F], 7[O], 6[N],
VAL345CG21231[C],
MET346SD1172397[C], 2[F], 12[O],
MET346CG1062386[C], 2[F], 12[O],
MET346CE1472310[N], 13[O], 2[F], 116[C],
PRO347CD1231[C],
ILE350CD17233[C], 2[O],
ILE350CG111232[O], 7[C],
ILE350CG2192310[C], 2[F], 3[O],
ASN352ND22552352[O], 5[F], 168[C], 6[S], 20[N],
ASN352CG2212320[N], 36[O], 3[F], 157[C],
ASN352OD12032333[O], 3[F], 142[C], 20[N],
ASN353CG402313[O], 23[C], 2[N],
ASN353OD1562338[C], 15[O], 3[N],
ASN353ND248232[N], 11[O], 34[C],
ASN354OD112232[O], 2[F], 5[C],
LYS357NZ1231[C],
LYS357CE1231[C],
ASN457OD139232[O], 1[F], 34[C],
ASN457CG742368[C], 1[F], 2[O],
ASN457ND270234[O], 1[F], 63[C],
ILE459CG12232[C],
ASN486ND21231[C],
TYR489CG1842317[O], 2[F], 136[C], 23[N],
TYR489CE117923132[C], 2[F], 18[O], 21[N],
TYR489CE214823120[C], 2[F], 15[O], 6[N],
TYR489CD214723123[C], 1[F], 14[O], 7[N],
TYR489CZ1552317[O], 2[F], 123[C], 7[N],
TYR489CD11842323[N], 18[O], 2[F], 135[C],
PRO492CD1282397[C], 9[O], 22[N],
PRO492CG1482322[N], 114[C], 1[F], 11[O],
TYR509CG292323[C], 4[O], 2[N],
TYR509CE119923151[C], 24[O], 24[N],
TYR509CD189236[N], 79[C], 4[O],
TYR509CZ24523190[C], 31[O], 24[N],
TYR509CD2882378[C], 5[O], 5[N],
TYR509CE219823150[C], 25[O], 23[N],
ASN537OD11231[O],
THR539OG128023156[C], 1[F], 84[O], 16[S], 23[N],
THR539CG23232397[O], 3[F], 183[C], 16[S], 24[N],
GLU541CD286233[F], 156[C], 87[O], 16[S], 24[N],
GLU541OE22652316[S], 24[N], 132[C], 3[F], 90[O],
GLU541CG2342324[N], 16[S], 145[C], 49[O],
GLU541OE13042316[S], 24[N], 92[O], 3[F], 169[C],
ARG557CD136231[N], 16[S], 58[O], 61[C],
ARG557CG29232[C], 27[O],
ARG557CZ23323113[C], 3[F], 83[O], 16[S], 18[N],
ARG557NE1952379[O], 1[F], 86[C], 13[N], 16[S],
TYR589CZ252325[O],
TYR589CD185236[C], 63[O], 16[S],
TYR589CE1802359[O], 5[C], 16[S],
TYR589CG80237[C], 57[O], 16[S],
TYR589CD228234[C], 24[O],
TYR589CE24231[C], 3[O],
THR591OG1692316[S], 46[O], 7[C],
THR591CG2722316[S], 10[C], 46[O],
GLN592CG6232[O], 4[C],
ARG619CG652311[S], 47[O], 7[C],
ARG619CZ1772380[C], 3[F], 76[O], 16[S], 2[N],
ARG619CD1052327[C], 62[O], 16[S],
ARG619NE1352316[S], 74[O], 3[F], 42[C],
TYR653CZ2652324[N], 16[S], 86[O], 3[F], 136[C],
TYR653CG1822373[C], 3[F], 75[O], 15[N], 16[S],
TYR653CD11892376[O], 3[F], 77[C], 17[N], 16[S],
TYR653CE22622316[S], 24[N], 84[O], 3[F], 135[C],
TYR653CD22022383[C], 3[F], 76[O], 24[N], 16[S],
TYR653CE12312316[S], 24[N], 106[C], 3[F], 82[O],
GLU669CG2232[O],
GLU669CD672325[C], 2[F], 27[O], 13[S],
GLU669OE2922343[C], 2[F], 30[O], 16[S], 1[N],
GLU669OE11032316[S], 37[C], 2[F], 48[O],
TYR671CZ112311[O],
ASP672OD1202320[O],
SER673OG143231[N], 16[S], 71[O], 52[C], 3[F],
TRP674CG1062316[S], 69[O], 1[F], 20[C],
TRP674CD1832316[S], 6[C], 61[O],
TRP674CZ32212384[O], 3[F], 102[C], 16[N], 16[S],
TRP674CD21472376[O], 1[F], 54[C], 16[S],
TRP674NE1812316[S], 6[C], 59[O],
TRP674CE31992316[S], 11[N], 83[O], 3[F], 86[C],
TRP674CZ21262316[S], 37[C], 1[F], 72[O],
TRP674CE21132326[C], 1[F], 70[O], 16[S],
ARG676NE2231[O], 1[C],
ARG676CZ162314[O], 2[C],
LEU679CD23231[O], 2[C],
LEU679CG1231[C],
Total = 121



Download csv file of statistical distribution of contacts