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: BGP_B_4(4PBG) / Model_54(4PBG/B) = [5.1] Download527.4218.91MLKLPEDFIFGGATAAYQVEGATKEGGKGAVAWDDFLEEQGRFSPDPASDFYHQYAKDIELCERFGVNGLRLSIAWSRIFPDGAGKPNPEGIAFYHRVFEECKKRNVTPFVTLHHFDTPKRLFDHGDFLNRETIEAFVSYAIFCFHEFKEVKVWSTFNEIYPVATNQYLLGVFPPGIKYDFTKIVACLHNMMVAHARVVNYFKENELPGEIGVVHSLETKYAATDAPEDKHAAFLDDALSIRFLLDATYLGYYSTETLTALDEICEANQASYHFPEEDFVELKKASTRNDYLGINHYQCHFVKAYDGENAIHHNGTGEKGTSVYKVKGIGERIYKEGIPRTDWDWLIYPEGLYDLLLRIKSDYPHYNKIYITENGMGYKDQFEDGIIMDQPRIDYLRVYLESLSKAITAGVNVKGYFLWSLMDLFSWTNGYNKRYGLFYVDFETQKRYPKESAYWYKLVSETKTII
Complex: CTS_B_6(2CBU) / Model_108(2CBU/B) = [4.6] Download479.5336.88MLKLPEDFIFGGATAAYQVEGATKEGGKGAVAWDDFLEEQGRFSPDPASDFYHQYAKDIELCERFGVNGLRLSIAWSRIFPDGAGKPNPEGIAFYHRVFEECKKRNVTPFVTLHHFDTPKRLFDHGDFLNRETIEAFVSYAIFCFHEFKEVKVWSTFNEIYPVATNQYLLGVFPPGIKYDFTKIVACLHNMMVAHARVVNYFKENELPGEIGVVHSLETKYAATDAPEDKHAAFLDDALSIRFLLDATYLGYYSTETLTALDEICEANQASYHFPEEDFVELKKASTRNDYLGINHYQCHFVKAYDGENAIHHNGTGEKGTSVYKVKGIGERIYKEGIPRTDWDWLIYPEGLYDLLLRIKSDYPHYNKIYITENGMGYKDQFEDGIIMDQPRIDYLRVYLESLSKAITAGVNVKGYFLWSLMDLFSWTNGYNKRYGLFYVDFETQKRYPKESAYWYKLVSETKTII
Complex: NOY_A_4(2J75) / Model_104(2J75/A) = [4.4] Download413.7131.88MLKLPEDFIFGGATAAYQVEGATKEGGKGAVAWDDFLEEQGRFSPDPASDFYHQYAKDIELCERFGVNGLRLSIAWSRIFPDGAGKPNPEGIAFYHRVFEECKKRNVTPFVTLHHFDTPKRLFDHGDFLNRETIEAFVSYAIFCFHEFKEVKVWSTFNEIYPVATNQYLLGVFPPGIKYDFTKIVACLHNMMVAHARVVNYFKENELPGEIGVVHSLETKYAATDAPEDKHAAFLDDALSIRFLLDATYLGYYSTETLTALDEICEANQASYHFPEEDFVELKKASTRNDYLGINHYQCHFVKAYDGENAIHHNGTGEKGTSVYKVKGIGERIYKEGIPRTDWDWLIYPEGLYDLLLRIKSDYPHYNKIYITENGMGYKDQFEDGIIMDQPRIDYLRVYLESLSKAITAGVNVKGYFLWSLMDLFSWTNGYNKRYGLFYVDFETQKRYPKESAYWYKLVSETKTII
Complex: 8P2_A_7(5N6T) / Model_72(5N6T/A) = [4.3] Download489.0932.17MLKLPEDFIFGGATAAYQVEGATKEGGKGAVAWDDFLEEQGRFSPDPASDFYHQYAKDIELCERFGVNGLRLSIAWSRIFPDGAGKPNPEGIAFYHRVFEECKKRNVTPFVTLHHFDTPKRLFDHGDFLNRETIEAFVSYAIFCFHEFKEVKVWSTFNEIYPVATNQYLLGVFPPGIKYDFTKIVACLHNMMVAHARVVNYFKENELPGEIGVVHSLETKYAATDAPEDKHAAFLDDALSIRFLLDATYLGYYSTETLTALDEICEANQASYHFPEEDFVELKKASTRNDYLGINHYQCHFVKAYDGENAIHHNGTGEKGTSVYKVKGIGERIYKEGIPRTDWDWLIYPEGLYDLLLRIKSDYPHYNKIYITENGMGYKDQFEDGIIMDQPRIDYLRVYLESLSKAITAGVNVKGYFLWSLMDLFSWTNGYNKRYGLFYVDFETQKRYPKESAYWYKLVSETKTII
Complex: CGB_B_5(2CBV) / Model_107(2CBV/B) = [4.2] Download433.0327.12MLKLPEDFIFGGATAAYQVEGATKEGGKGAVAWDDFLEEQGRFSPDPASDFYHQYAKDIELCERFGVNGLRLSIAWSRIFPDGAGKPNPEGIAFYHRVFEECKKRNVTPFVTLHHFDTPKRLFDHGDFLNRETIEAFVSYAIFCFHEFKEVKVWSTFNEIYPVATNQYLLGVFPPGIKYDFTKIVACLHNMMVAHARVVNYFKENELPGEIGVVHSLETKYAATDAPEDKHAAFLDDALSIRFLLDATYLGYYSTETLTALDEICEANQASYHFPEEDFVELKKASTRNDYLGINHYQCHFVKAYDGENAIHHNGTGEKGTSVYKVKGIGERIYKEGIPRTDWDWLIYPEGLYDLLLRIKSDYPHYNKIYITENGMGYKDQFEDGIIMDQPRIDYLRVYLESLSKAITAGVNVKGYFLWSLMDLFSWTNGYNKRYGLFYVDFETQKRYPKESAYWYKLVSETKTII
Consensus
[pKd Mean = 4.52]
-468
(s=40)
29
(s=6)
MLKLPEDFIFGGATAAYQVEGATKEGGKGAVAWDDFLEEQGRFSPDPASDFYHQYAKDIELCERFGVNGLRLSIAWSRIFPDGAGKPNPEGIAFYHRVFEECKKRNVTPFVTLHHFDTPKRLFDHGDFLNRETIEAFVSYAIFCFHEFKEVKVWSTFNEIYPVATNQYLLGVFPPGIKYDFTKIVACLHNMMVAHARVVNYFKENELPGEIGVVHSLETKYAATDAPEDKHAAFLDDALSIRFLLDATYLGYYSTETLTALDEICEANQASYHFPEEDFVELKKASTRNDYLGINHYQCHFVKAYDGENAIHHNGTGEKGTSVYKVKGIGERIYKEGIPRTDWDWLIYPEGLYDLLLRIKSDYPHYNKIYITENGMGYKDQFEDGIIMDQPRIDYLRVYLESLSKAITAGVNVKGYFLWSLMDLFSWTNGYNKRYGLFYVDFETQKRYPKESAYWYKLVSETKTII



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]
GLN18NE21511360[O], 80[C], 1[P], 10[N],
GLN18OE11551380[C], 2[P], 10[N], 63[O],
GLN18CD1491310[N], 2[P], 78[C], 59[O],
GLN18CG911353[C], 38[O],
ARG71CZ571323[O], 6[N], 28[C],
ARG71CD4134[O],
ARG71NE9139[O],
THR112CG26136[O],
HIS115ND11021340[O], 9[N], 53[C],
HIS115CD2119139[N], 66[C], 44[O],
HIS115NE21371349[O], 9[N], 79[C],
HIS115CG901336[O], 6[N], 48[C],
HIS115CE1124139[N], 70[C], 45[O],
PHE116CD2591330[C], 29[O],
PHE116CE11181366[C], 9[N], 43[O],
PHE116CZ1081337[O], 9[N], 62[C],
PHE116CD1961340[O], 48[C], 8[N],
PHE116CG591332[C], 1[N], 26[O],
PHE116CE2801334[O], 39[C], 1[P], 6[N],
ASN158CG108139[N], 66[C], 33[O],
ASN158ND2119139[N], 67[C], 43[O],
ASN158OD11101334[O], 67[C], 9[N],
GLU159CD1451355[O], 80[C], 10[N],
GLU159OE1150131[P], 80[C], 10[N], 59[O],
GLU159OE21461356[O], 10[N], 80[C],
GLU159CG1131334[O], 70[C], 9[N],
PRO162CD251310[O], 4[N], 11[C],
PRO162CG60139[N], 31[C], 20[O],
ASN166OD11131[O],
ASN166CG1131[O],
ASN166ND213134[C], 1[P], 8[O],
VAL172CG21131[O],
PHE173CE116131[P], 4[C], 11[O],
PHE173CZ74133[N], 1[P], 41[C], 29[O],
PHE173CE2931349[C], 1[N], 43[O],
PHE173CD13131[C], 2[O],
PHE173CG2132[C],
PHE173CD25132[C], 3[O],
VAL214CG1361312[O], 18[C], 6[N],
SER216OG391312[O], 7[N], 20[C],
GLU218OE27135[O], 2[C],
ASN295OD170139[N], 44[C], 17[O],
ASN295CG981365[C], 9[N], 24[O],
ASN295ND21201334[O], 77[C], 9[N],
TYR297CE21431352[O], 10[N], 2[P], 79[C],
TYR297CD11291310[N], 2[P], 76[C], 41[O],
TYR297CG1111310[N], 2[P], 71[C], 28[O],
TYR297CZ1511359[O], 10[N], 2[P], 80[C],
TYR297CE11481310[N], 2[P], 80[C], 56[O],
TYR297CD21291310[N], 2[P], 77[C], 40[O],
GLN298NE214137[C], 2[N], 5[O],
GLN298CD10135[O], 1[N], 4[C],
GLN298OE1401313[O], 5[N], 22[C],
HIS313ND11131[O],
HIS313NE23132[O], 1[P],
HIS313CE14131[P], 3[O],
THR341OG11131[O],
TRP343CE3291314[O], 14[C], 1[N],
TRP343NE1671336[C], 1[P], 4[N], 26[O],
TRP343CZ269134[N], 40[C], 25[O],
TRP343CG311315[O], 1[N], 13[C], 2[P],
TRP343CE268134[N], 1[P], 37[C], 26[O],
TRP343CZ3511322[O], 28[C], 1[N],
TRP343CD248131[N], 1[P], 26[C], 20[O],
TRP343CD1411316[O], 2[P], 22[C], 1[N],
ASP344OD12131[O], 1[C],
ASP344CG2131[O], 1[C],
ASP344OD24132[C], 2[O],
TRP345CD1201314[O], 2[P], 3[C], 1[N],
TRP345CD2551324[O], 3[N], 2[P], 26[C],
TRP345CE363135[N], 2[P], 32[C], 24[O],
TRP345CZ21031337[O], 10[N], 2[P], 54[C],
TRP345CG211314[O], 1[N], 4[C], 2[P],
TRP345CZ31061337[O], 10[N], 2[P], 57[C],
TRP345NE1381314[C], 2[P], 1[N], 21[O],
TRP345CE2661326[O], 4[N], 2[P], 34[C],
THR372OG12132[O],
GLU373CG1381350[O], 79[C], 9[N],
GLU373OE21501380[C], 1[P], 10[N], 59[O],
GLU373OE11491310[N], 1[P], 80[C], 58[O],
GLU373CD1481310[N], 1[P], 80[C], 57[O],
TRP419CZ31401379[C], 9[N], 52[O],
TRP419CD11541310[N], 2[P], 80[C], 62[O],
TRP419CE31471357[O], 80[C], 10[N],
TRP419CG1501359[O], 10[N], 1[P], 80[C],
TRP419CZ21531361[O], 80[C], 2[P], 10[N],
TRP419NE11551363[O], 80[C], 2[P], 10[N],
TRP419CE21541310[N], 2[P], 80[C], 62[O],
TRP419CD21501380[C], 1[P], 10[N], 59[O],
SER420OG331319[O], 14[C],
LEU424CG631340[C], 23[O],
LEU424CD2621340[C], 22[O],
LEU424CD1861347[C], 1[P], 38[O],
PHE425CD21131[O],
SER426OG1011352[C], 2[P], 1[N], 46[O],
TRP427CE3661327[O], 39[C],
TRP427CE21471358[O], 78[C], 1[P], 10[N],
TRP427NE11541310[N], 2[P], 80[C], 62[O],
TRP427CZ21271348[O], 70[C], 9[N],
TRP427CZ3571332[C], 25[O],
TRP427CD21411355[O], 76[C], 1[P], 9[N],
TRP427CG1511361[O], 78[C], 2[P], 10[N],
TRP427CD11551363[O], 80[C], 2[P], 10[N],
THR428OG113132[P], 2[C], 9[O],
THR428CG27132[P], 5[O],
ASN429OD117135[C], 2[P], 10[O],
ASN429ND2301310[C], 2[P], 18[O],
ASN429CG201316[O], 2[P], 2[C],
LYS433NZ201312[O], 2[P], 6[C],
LYS433CG171312[O], 2[P], 2[C], 1[N],
LYS433CE14138[O], 4[C], 2[P],
LYS433CD14133[C], 2[P], 9[O],
TYR435CE21151339[O], 7[N], 2[P], 67[C],
TYR435CD21051361[C], 2[P], 4[N], 38[O],
TYR435CG100134[N], 2[P], 58[C], 36[O],
TYR435CZ1221310[N], 2[P], 67[C], 43[O],
TYR435CD11171345[O], 7[N], 2[P], 63[C],
TYR435CE11331310[N], 2[P], 73[C], 48[O],
Total = 118



Download csv file of statistical distribution of contacts