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 :C3_S1
Best Complexes choosen after comparative docking [pKd > 3] : 3 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C3_S1
Complex: HMG_A_2(5HWO) / Model_6(5HWO/A) = [8.9] Download1962.1023.11MKIGIDRLSFFIPNLYLDMTELAESRGDDPAKYHIGIGQDQMAVNRANEDIITLGANAASKIVTEKDRELIDMVIVGTESGIDHSKASAVIIHHLLKIQSFARSFEVKEACYGGTAALHMAKEYVKNHPERKVLVIASDIARYGLASGGEVTQGVGAVAMMITQNPRILSIEDDSVFLTEDIYDFWRPDYSEFPVVDGPLSNSTYIESFQKVWNRHKELSGRGLEDYQAIAFHIPYTKMGKKALQSVLDQTDEENQERLMARYEESIRYSRRIGNLYTGSLYLGLTSLLENSKSLQPGDRIGLFSYGSGAVSEFFTGYLEENYQEYLFAQSHQEMLDSRTRITVDEYETIFSETLPEHGECAEYTSDVPFSITKIENDIRYYKI
Complex: CAA_A_2(5HWQ) / Model_38(5HWQ/A) = [8.5] Download2054.7525.41MKIGIDRLSFFIPNLYLDMTELAESRGDDPAKYHIGIGQDQMAVNRANEDIITLGANAASKIVTEKDRELIDMVIVGTESGIDHSKASAVIIHHLLKIQSFARSFEVKEACYGGTAALHMAKEYVKNHPERKVLVIASDIARYGLASGGEVTQGVGAVAMMITQNPRILSIEDDSVFLTEDIYDFWRPDYSEFPVVDGPLSNSTYIESFQKVWNRHKELSGRGLEDYQAIAFHIPYTKMGKKALQSVLDQTDEENQERLMARYEESIRYSRRIGNLYTGSLYLGLTSLLENSKSLQPGDRIGLFSYGSGAVSEFFTGYLEENYQEYLFAQSHQEMLDSRTRITVDEYETIFSETLPEHGECAEYTSDVPFSITKIENDIRYYKI
Complex: COA_B_6(1YSL) / Model_4(1YSL/B) = [3.9] Download1802.3325.66MKIGIDRLSFFIPNLYLDMTELAESRGDDPAKYHIGIGQDQMAVNRANEDIITLGANAASKIVTEKDRELIDMVIVGTESGIDHSKASAVIIHHLLKIQSFARSFEVKEACYGGTAALHMAKEYVKNHPERKVLVIASDIARYGLASGGEVTQGVGAVAMMITQNPRILSIEDDSVFLTEDIYDFWRPDYSEFPVVDGPLSNSTYIESFQKVWNRHKELSGRGLEDYQAIAFHIPYTKMGKKALQSVLDQTDEENQERLMARYEESIRYSRRIGNLYTGSLYLGLTSLLENSKSLQPGDRIGLFSYGSGAVSEFFTGYLEENYQEYLFAQSHQEMLDSRTRITVDEYETIFSETLPEHGECAEYTSDVPFSITKIENDIRYYKI
Consensus
[pKd Mean = 7.10]		-1939
(s=104)		24
(s=1)		MKIGIDRLSFFIPNLYLDMTELAESRGDDPAKYHIGIGQDQMAVNRANEDIITLGANAASKIVTEKDRELIDMVIVGTESGIDHSKASAVIIHHLLKIQSFARSFEVKEACYGGTAALHMAKEYVKNHPERKVLVIASDIARYGLASGGEVTQGVGAVAMMITQNPRILSIEDDSVFLTEDIYDFWRPDYSEFPVVDGPLSNSTYIESFQKVWNRHKELSGRGLEDYQAIAFHIPYTKMGKKALQSVLDQTDEENQERLMARYEESIRYSRRIGNLYTGSLYLGLTSLLENSKSLQPGDRIGLFSYGSGAVSEFFTGYLEENYQEYLFAQSHQEMLDSRTRITVDEYETIFSETLPEHGECAEYTSDVPFSITKIENDIRYYKI



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]
ASP28OD1534[O], 1[N],
ASP28CG431[N], 3[O],
ASP28OD2333[O],
ASP29CG30315[C], 15[N],
ASP29OD230315[C], 15[N],
ASP29OD127312[N], 15[C],
PRO30CD634[N], 2[C],
PRO30CG131[N],
LYS32CD81332[C], 28[O], 15[N], 6[P],
LYS32CG78332[C], 5[P], 15[N], 26[O],
LYS32CE83313[N], 27[O], 5[P], 38[C],
LYS32NZ6639[N], 21[O], 4[P], 32[C],
TYR33CD133312[C], 13[O], 6[N], 2[P],
TYR33CG131[O],
TYR33CE2232[O],
TYR33CD2232[O],
TYR33CZ636[O],
TYR33CE12336[C], 2[P], 13[O], 2[N],
ILE35CG246322[C], 15[N], 9[O],
ILE35CD120311[C], 9[N],
ILE35CG124312[C], 12[N],
ILE37CG187340[C], 30[O], 10[N], 7[P],
ILE37CD18738[P], 36[O], 6[N], 37[C],
ILE37CG238320[C], 1[P], 14[O], 3[N],
GLU79CG734[O], 3[C],
GLU79OE21234[O], 8[C],
GLU79CD1238[C], 4[O],
GLU79OE11334[O], 9[C],
GLU109CG131[O],
CYS111SG2433[S], 7[O], 14[C],
ASP139CG131[O],
ASP139OD1131[O],
ASP139OD2231[C], 1[O],
TYR143CD13235[N], 9[O], 18[C],
TYR143CD229317[C], 9[O], 3[N],
TYR143CE141312[O], 6[N], 23[C],
TYR143CE238311[O], 6[N], 21[C],
TYR143CG29317[C], 3[N], 9[O],
TYR143CZ51312[O], 2[S], 6[N], 31[C],
SER147OG1536[C], 6[O], 3[N],
VAL151CG2834[O], 4[C],
VAL151CG14333[P], 15[O], 3[N], 22[C],
THR152OG154314[O], 6[N], 34[C],
THR152CG25332[P], 13[O], 6[N], 32[C],
ILE182CD1232[S],
ASP184OD117312[C], 3[S], 2[O],
ASP184CG25315[C], 3[S], 4[O], 3[N],
ASP184OD234322[C], 3[S], 6[O], 3[N],
PHE185CD135322[C], 3[S], 2[N], 8[O],
PHE185CZ28319[C], 2[S], 7[O],
PHE185CE23232[S], 9[O], 4[N], 17[C],
PHE185CG40325[C], 3[S], 9[O], 3[N],
PHE185CE126315[C], 3[S], 6[O], 2[N],
PHE185CD241325[C], 2[S], 4[N], 10[O],
PRO194CG736[C], 1[O],
VAL196CG13839[O], 6[N], 23[C],
VAL196CG259311[O], 3[S], 6[N], 39[C],
ASP197OD1633[C], 3[O],
PRO199CG26312[C], 2[P], 12[O],
PRO199CD49322[C], 5[P], 18[O], 4[N],
SER201OG5833[S], 6[N], 12[O], 37[C],
ASN202OD169341[C], 3[S], 6[N], 19[O],
ASN202ND286337[C], 9[P], 6[N], 2[S], 32[O],
ASN202CG6733[S], 22[O], 6[N], 1[P], 35[C],
THR204OG11532[N], 2[O], 2[S], 9[C],
THR204CG2432[S], 2[C],
TYR205CZ1633[S], 3[O], 10[C],
TYR205CE115310[C], 3[S], 2[O],
TYR205CD11633[S], 2[O], 1[N], 10[C],
TYR205CG23313[C], 3[N], 4[O], 3[S],
TYR205CE228315[C], 7[O], 3[S], 3[N],
TYR205CD23233[S], 8[O], 3[N], 18[C],
ILE206CG1333[C],
HIS233NE23433[N], 3[S], 9[O], 19[C],
HIS233ND12036[O], 3[S], 11[C],
HIS233CE12839[O], 3[S], 16[C],
HIS233CD23333[N], 3[S], 9[O], 18[C],
HIS233CG25316[C], 6[O], 3[S],
PRO235CG45328[C], 3[S], 6[N], 8[O],
PRO235CD34321[C], 3[S], 3[N], 7[O],
TYR236CG56313[O], 1[S], 6[N], 36[C],
TYR236CE169335[C], 6[N], 25[O], 3[P],
TYR236CD26733[S], 6[N], 18[O], 40[C],
TYR236CD151313[O], 6[N], 2[P], 30[C],
TYR236CE27133[S], 6[N], 21[O], 41[C],
TYR236CZ7933[S], 6[N], 25[O], 4[P], 41[C],
LYS238NZ42318[C], 17[O], 5[N], 2[P],
LYS238CE34312[C], 15[O], 4[N], 3[P],
LYS238CG30313[C], 14[O], 3[P],
LYS238CD2439[C], 12[O], 3[P],
MET239CG29316[C], 3[N], 3[S], 7[O],
MET239SD30319[C], 3[N], 3[S], 5[O],
MET239CE20311[C], 3[N], 3[S], 3[O],
LYS241NZ232[O],
LYS241CE131[O],
LYS241CD232[O],
LYS241CG131[O],
LYS242NZ53320[C], 7[P], 26[O],
LYS242CD2633[P], 12[O], 11[C],
LYS242CE47321[C], 3[P], 23[O],
LYS242CG15312[O], 3[P],
GLN245OE1131[O],
ASN275ND24336[N], 3[S], 9[O], 25[C],
ASN275CG3732[S], 3[N], 9[O], 23[C],
ASN275OD125315[C], 1[S], 9[O],
TYR277CZ15310[C], 5[O],
TYR277CG1238[C], 4[O],
TYR277CD121311[C], 1[S], 9[O],
TYR277CE129319[C], 1[S], 9[O],
TYR277CE21036[C], 4[O],
TYR277CD21134[O], 7[C],
THR278CG2331[C], 2[O],
SER280OG634[O], 2[C],
PHE304CE2231[O], 1[S],
TYR306CG25316[C], 3[S], 6[O],
TYR306CD22836[O], 3[N], 3[S], 16[C],
TYR306CE231319[C], 6[O], 3[N], 3[S],
TYR306CE116310[C], 3[S], 3[O],
TYR306CD116310[C], 3[O], 3[S],
TYR306CZ2833[N], 6[O], 3[S], 16[C],
SER308OG33319[C], 8[O], 3[N], 3[S],
Total = 121



Download csv file of statistical distribution of contacts