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 :C7_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 C7_S1
Complex: 302_B_2(2HXM) / Model_16(2HXM/A) = [7.2] Download1495.4831.65MQLTEQQQDKLSKVQLEESWKRSLTSFLLSPYMDSLRDFLFQQKQAQKTIYPPSKQIFNALNITPLDHVKVVILGQDPYHGPNQANGLSFSVQRGVALPPSLRNIFHELHTDLGVPVSRHGDLTKWAEQGVLLLNSVLTVEAGQPTSHHKQGWEEFTDAVIDVLNEQREHIVFILWGAYAQRKGQRINREKHLVLTAAHPSPLAANRGGFFGCKVFSKTNQYLKQHGIEPIDWQLDA
Complex: FCF_A_2(3FCF) / Model_20(3FCF/A) = [7.0] Download1352.7735.76MQLTEQQQDKLSKVQLEESWKRSLTSFLLSPYMDSLRDFLFQQKQAQKTIYPPSKQIFNALNITPLDHVKVVILGQDPYHGPNQANGLSFSVQRGVALPPSLRNIFHELHTDLGVPVSRHGDLTKWAEQGVLLLNSVLTVEAGQPTSHHKQGWEEFTDAVIDVLNEQREHIVFILWGAYAQRKGQRINREKHLVLTAAHPSPLAANRGGFFGCKVFSKTNQYLKQHGIEPIDWQLDA
Complex: 3FI_A_2(3FCI) / Model_94(3FCI/A) = [6.1] Download1608.2635.62MQLTEQQQDKLSKVQLEESWKRSLTSFLLSPYMDSLRDFLFQQKQAQKTIYPPSKQIFNALNITPLDHVKVVILGQDPYHGPNQANGLSFSVQRGVALPPSLRNIFHELHTDLGVPVSRHGDLTKWAEQGVLLLNSVLTVEAGQPTSHHKQGWEEFTDAVIDVLNEQREHIVFILWGAYAQRKGQRINREKHLVLTAAHPSPLAANRGGFFGCKVFSKTNQYLKQHGIEPIDWQLDA
Complex: 3FL_B_8(3FCL) / Model_22(3FCL/B) = [5.8] Download1231.9428.36MQLTEQQQDKLSKVQLEESWKRSLTSFLLSPYMDSLRDFLFQQKQAQKTIYPPSKQIFNALNITPLDHVKVVILGQDPYHGPNQANGLSFSVQRGVALPPSLRNIFHELHTDLGVPVSRHGDLTKWAEQGVLLLNSVLTVEAGQPTSHHKQGWEEFTDAVIDVLNEQREHIVFILWGAYAQRKGQRINREKHLVLTAAHPSPLAANRGGFFGCKVFSKTNQYLKQHGIEPIDWQLDA
Complex: DUR_A_2(2C53) / Model_62(2C53/A) = [4.0] Download855.3338.69MQLTEQQQDKLSKVQLEESWKRSLTSFLLSPYMDSLRDFLFQQKQAQKTIYPPSKQIFNALNITPLDHVKVVILGQDPYHGPNQANGLSFSVQRGVALPPSLRNIFHELHTDLGVPVSRHGDLTKWAEQGVLLLNSVLTVEAGQPTSHHKQGWEEFTDAVIDVLNEQREHIVFILWGAYAQRKGQRINREKHLVLTAAHPSPLAANRGGFFGCKVFSKTNQYLKQHGIEPIDWQLDA
Consensus
[pKd Mean = 6.02]		-1308
(s=260)		34
(s=3)		MQLTEQQQDKLSKVQLEESWKRSLTSFLLSPYMDSLRDFLFQQKQAQKTIYPPSKQIFNALNITPLDHVKVVILGQDPYHGPNQANGLSFSVQRGVALPPSLRNIFHELHTDLGVPVSRHGDLTKWAEQGVLLLNSVLTVEAGQPTSHHKQGWEEFTDAVIDVLNEQREHIVFILWGAYAQRKGQRINREKHLVLTAAHPSPLAANRGGFFGCKVFSKTNQYLKQHGIEPIDWQLDA



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]
LEU74O9118[O], 1[S],
LEU74C9118[O], 1[S],
GLY75N331111[C], 1[S], 11[N], 10[O],
GLY75CA64111[S], 20[N], 18[O], 25[C],
GLY75O331111[C], 11[N], 10[O], 1[S],
GLY75C511110[O], 18[N], 1[S], 22[C],
GLN76CG20117[C], 11[O], 1[N], 1[S],
GLN76C501110[O], 18[N], 1[S], 21[C],
GLN76NE2171112[C], 1[S], 3[O], 1[N],
GLN76N661129[C], 1[S], 16[O], 20[N],
GLN76CA441114[C], 1[S], 11[O], 18[N],
GLN76CD21111[S], 8[O], 2[N], 10[C],
GLN76O30119[C], 10[O], 10[N], 1[S],
GLN76CB50111[S], 13[O], 17[N], 19[C],
GLN76OE1301115[C], 4[N], 10[O], 1[S],
ASP77OD27113[C], 3[N], 1[O],
ASP77OD12112[O],
ASP77CA781120[N], 22[O], 1[S], 35[C],
ASP77CB351110[C], 10[O], 14[N], 1[S],
ASP77O1061123[O], 28[N], 1[S], 1[F], 53[C],
ASP77N871142[C], 21[N], 23[O], 1[S],
ASP77C941146[C], 24[N], 22[O], 1[S], 1[F],
PRO78C841111[O], 25[N], 1[F], 47[C],
PRO78CG131111[O], 2[C],
PRO78CB291111[O], 3[N], 1[F], 14[C],
PRO78O66111[F], 19[N], 11[O], 35[C],
PRO78CD15112[N], 9[O], 4[C],
PRO78CA74111[F], 19[N], 12[O], 42[C],
PRO78N80111[F], 20[N], 19[O], 40[C],
TYR79C5111[N], 1[F], 3[C],
TYR79CD2551135[C], 11[O], 8[N], 1[F],
TYR79CZ821142[C], 14[O], 25[N], 1[F],
TYR79N851111[O], 25[N], 1[F], 48[C],
TYR79CA56111[F], 11[O], 9[N], 35[C],
TYR79CE1941125[N], 16[O], 1[F], 52[C],
TYR79CE2601111[O], 12[N], 1[F], 36[C],
TYR79CG63111[F], 11[O], 15[N], 36[C],
TYR79CD1841146[C], 15[O], 22[N], 1[F],
TYR79CB511134[C], 1[F], 11[O], 5[N],
HIS80ND12111[C], 1[N],
HIS80CE12112[C],
ALA85CA1111[F],
ALA85CB1111[O],
LEU88C161111[O], 5[C],
LEU88O271113[C], 11[O], 2[N], 1[F],
LEU88CA1111[O],
SER89CA561128[C], 14[N], 13[O], 1[F],
SER89C561111[O], 14[N], 1[F], 30[C],
SER89O321111[O], 7[N], 1[F], 13[C],
SER89N291111[C], 11[O], 7[N],
SER89OG591126[C], 16[N], 17[O],
SER89CB631129[C], 14[N], 19[O], 1[F],
PHE90CA841112[O], 23[N], 1[F], 48[C],
PHE90CZ100111[F], 1[S], 22[O], 26[N], 50[C],
PHE90N85111[F], 23[N], 15[O], 46[C],
PHE90C40115[N], 11[O], 1[F], 23[C],
PHE90CE1961124[N], 22[O], 1[S], 1[F], 48[C],
PHE90CE21011124[O], 27[N], 1[S], 1[F], 48[C],
PHE90CB77111[F], 11[O], 21[N], 44[C],
PHE90CG96111[F], 1[S], 22[O], 24[N], 48[C],
PHE90CD2981146[C], 1[F], 1[S], 23[O], 27[N],
PHE90CD1961147[C], 1[F], 1[S], 24[N], 23[O],
PHE90O32111[F], 11[O], 3[N], 17[C],
SER91N291115[C], 1[F], 2[N], 11[O],
SER91O10112[C], 7[O], 1[F],
PRO99CB1111[N],
PRO100C1111[O],
PRO100CD1111[O],
PRO100CB1111[O],
SER101C1111[O],
SER101N11114[O], 1[N], 6[C],
SER101OG741144[C], 1[F], 11[O], 18[N],
SER101CA16119[C], 3[N], 4[O],
SER101CB601136[C], 1[F], 7[O], 16[N],
LEU102N1111[O],
LEU134O3112[N], 1[O],
ASN135ND2821139[C], 1[F], 21[O], 21[N],
ASN135OD1891121[O], 22[N], 1[S], 1[F], 44[C],
ASN135CA171111[N], 6[O],
ASN135CB521121[O], 11[N], 20[C],
ASN135CG771134[C], 21[O], 21[N], 1[S],
PRO145CB1111[C],
TRP176C10117[O], 3[C],
TRP176O211110[C], 10[O], 1[N],
GLY177C18116[O], 12[C],
GLY177N13116[C], 7[O],
GLY177CA191112[C], 7[O],
GLY177O9116[O], 3[C],
ALA178CB13117[O], 6[C],
ALA178O4111[C], 3[O],
ALA178C9116[O], 3[C],
ALA178N18116[O], 12[C],
ALA178CA12116[O], 6[C],
TYR179CA9114[C], 5[O],
TYR179C3113[O],
TYR179CB12117[C], 5[O],
TYR179CG5112[C], 3[O],
TYR179CE12111[C], 1[O],
TYR179N14116[O], 8[C],
TYR179CD21111[O],
TYR179CD15113[C], 2[O],
ALA180N4111[C], 3[O],
ALA198C2112[O],
ALA198CA2112[O],
HIS199O8118[C],
HIS199CE1971160[C], 21[N], 15[O], 1[S],
HIS199C101110[C],
HIS199NE2103111[S], 23[N], 16[O], 63[C],
HIS199ND1731113[O], 14[N], 1[S], 45[C],
HIS199CG611136[C], 7[N], 17[O], 1[S],
HIS199N211117[C], 4[O],
HIS199CA27114[O], 23[C],
HIS199CB411130[C], 7[O], 4[N],
HIS199CD2761117[O], 15[N], 1[S], 43[C],
PRO200CG2111[O], 1[C],
PRO200CD1111[C],
PRO200C2112[C],
SER201CB531136[C], 7[N], 9[O],
SER201OG46116[O], 4[N], 36[C],
SER201C7112[O], 5[C],
SER201O3113[C],
SER201CA361123[C], 4[N], 8[O],
SER201N241116[C], 3[N], 5[O],
PRO202CA1111[O],
PRO202CD11117[C], 4[O],
PRO202N4111[O], 3[C],
PRO202CG4113[C], 1[O],
PRO202CB1111[O],
LEU203CD21111[C],
LEU203CD17111[O], 6[C],
LEU203N2112[C],
LEU203O4114[C],
LEU203C8118[C],
LEU203CG3113[C],
LEU203CB8118[C],
LEU203CA5115[C],
ALA204CA141114[C],
ALA204C1111[C],
ALA204N121112[C],
ALA204CB291125[C], 3[O], 1[N],
Total = 140



Download csv file of statistical distribution of contacts