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] : 2 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: PQQ_A_3(3HLX) / Model_3(3HLX/A) = [7.5] Download475.6119.52MTQTPEALTTEQFKQAIIDKGQYYHIYHPFHVMMYEGKATQQQIQAWVANRYYYQINIPLKDAAIMANCPDQRVRQEWIQRMIDQDGEYPDGGGREAWLRLAEAVGLSREQVISEELVLPGVRFAVDAYVNFARRASWREAASSSLTELFAPQIHQSRLESWPQHYPWIDDKGYEYFRSRLSQARRDVEHGLTITLDSFTTHEQQQRMLEILQFKLDILWSILDALTLAYVHNEAPYHSVTQERVWHKGLFK
Complex: AHQ_A_2(3HNH) / Model_6(3HNH/A) = [5.5] Download786.5526.36MTQTPEALTTEQFKQAIIDKGQYYHIYHPFHVMMYEGKATQQQIQAWVANRYYYQINIPLKDAAIMANCPDQRVRQEWIQRMIDQDGEYPDGGGREAWLRLAEAVGLSREQVISEELVLPGVRFAVDAYVNFARRASWREAASSSLTELFAPQIHQSRLESWPQHYPWIDDKGYEYFRSRLSQARRDVEHGLTITLDSFTTHEQQQRMLEILQFKLDILWSILDALTLAYVHNEAPYHSVTQERVWHKGLFK
Consensus
[pKd Mean = 6.50]		-631
(s=155)		22
(s=3)		MTQTPEALTTEQFKQAIIDKGQYYHIYHPFHVMMYEGKATQQQIQAWVANRYYYQINIPLKDAAIMANCPDQRVRQEWIQRMIDQDGEYPDGGGREAWLRLAEAVGLSREQVISEELVLPGVRFAVDAYVNFARRASWREAASSSLTELFAPQIHQSRLESWPQHYPWIDDKGYEYFRSRLSQARRDVEHGLTITLDSFTTHEQQQRMLEILQFKLDILWSILDALTLAYVHNEAPYHSVTQERVWHKGLFK



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]
TYR24CE22428[O], 2[N], 14[C],
TYR24CG1626[O], 10[C],
TYR24CZ2824[N], 16[C], 8[O],
TYR24CE128216[C], 4[N], 8[O],
TYR24CB323[O],
TYR24CA222[O],
TYR24CD11826[O], 12[C],
TYR24CD21727[O], 10[C],
HIS25CB924[O], 5[C],
HIS25CA222[O],
HIS25O222[O],
HIS25N622[C], 4[O],
HIS25CE12622[N], 16[C], 8[O],
HIS25ND124214[C], 2[N], 8[O],
HIS25C222[O],
HIS25NE22828[O], 18[C], 2[N],
HIS25CD22428[O], 2[N], 14[C],
HIS25CG2028[O], 2[N], 10[C],
ILE26CA222[O],
ILE26CG2422[O], 2[C],
ILE26CB222[O],
ILE26N222[O],
ILE26CG1121[O],
HIS31NE2623[O], 3[C],
HIS31CE1322[O], 1[C],
HIS31CG222[O],
HIS31ND1121[O],
HIS31CD2724[O], 3[C],
TYR35CZ322[O], 1[C],
TYR35CE1322[O], 1[C],
TYR35CE2121[O],
TRP47CZ3421[C], 3[O],
TRP47NE1423[O], 1[C],
TRP47CD2121[O],
TRP47CE2723[C], 4[O],
TRP47CE3121[O],
TRP47CZ21125[C], 2[N], 4[O],
ARG51O221[O], 1[C],
ARG51CB521[N], 2[C], 2[O],
ARG51CG1226[C], 2[N], 4[O],
ARG51NE34210[O], 2[N], 22[C],
ARG51CZ38212[O], 22[C], 4[N],
ARG51CD2226[O], 2[N], 14[C],
TYR54CE142212[O], 26[C], 4[N],
TYR54CD136226[C], 4[N], 6[O],
TYR54O1922[N], 14[C], 3[O],
TYR54CD24824[N], 28[C], 16[O],
TYR54C1524[O], 11[C],
TYR54CZ4724[N], 28[C], 15[O],
TYR54CB2323[O], 3[N], 17[C],
TYR54CE248228[C], 4[N], 16[O],
TYR54CG40227[C], 4[N], 9[O],
GLN55N1424[O], 10[C],
GLN55O1023[O], 7[C],
GLN55C823[O], 5[C],
GLN55CG21214[C], 2[N], 5[O],
GLN55CD3426[O], 24[C], 4[N],
GLN55NE240210[O], 26[C], 4[N],
GLN55OE13424[N], 24[C], 6[O],
GLN55CA1824[O], 13[C], 1[N],
GLN55CB1424[O], 2[N], 8[C],
ASN57C222[O],
ASN57O222[O],
ILE58N1529[C], 6[O],
ILE58CD139225[C], 4[N], 10[O],
ILE58CG13624[N], 22[C], 10[O],
ILE58O1024[O], 6[C],
ILE58CG22828[O], 18[C], 2[N],
ILE58CB2828[O], 18[C], 2[N],
ILE58CA2026[O], 2[N], 12[C],
ILE58C1426[O], 8[C],
PRO59CD221[O], 1[C],
PRO59CA121[O],
PRO59N523[O], 2[C],
LYS61CB624[O], 2[C],
LYS61CE1826[O], 10[C], 2[N],
LYS61NZ1926[O], 2[N], 11[C],
LYS61CA222[O],
LYS61O222[O],
LYS61C222[O],
LYS61CG925[C], 4[O],
LYS61CD1224[O], 6[C], 2[N],
ASP62CG1024[O], 6[C],
ASP62OD21826[O], 2[N], 10[C],
ASP62OD11121[N], 6[C], 4[O],
ASP62N522[C], 3[O],
ASP62CB422[O], 2[C],
ASP62CA322[O], 1[C],
ILE65CD1622[C], 4[O],
TRP78CZ3222[O],
TRP78NE1422[O], 2[C],
TRP78CD1222[O],
TRP78CD2222[O],
TRP78CE2522[C], 3[O],
TRP78CZ2724[O], 3[C],
ARG81O522[C], 3[O],
ARG81CG826[C], 2[O],
ARG81C121[O],
ARG81CZ1227[C], 1[N], 4[O],
ARG81NE1024[O], 6[C],
ARG81CA322[O], 1[C],
ARG81CB822[O], 6[C],
ARG81CD1026[C], 4[O],
ASP84CG121[O],
ASP84C222[O],
ASP84CB222[O],
ASP84OD2121[O],
ASP84O121[O],
GLN85CB322[O], 1[C],
GLN85N222[O],
GLN85CA222[O],
GLN85NE22526[O], 17[C], 2[N],
GLN85CD20215[C], 5[O],
GLN85CG16210[C], 6[O],
GLN85OE117212[C], 5[O],
GLY94CA424[O],
GLY94O222[O],
GLY94C222[O],
TRP98CZ21527[C], 2[N], 6[O],
TRP98CE21125[O], 5[C], 1[N],
TRP98CG222[O],
TRP98CB121[O],
TRP98CE3923[O], 1[N], 5[C],
TRP98CZ31221[N], 5[C], 6[O],
TRP98NE1923[O], 1[N], 5[C],
TRP98CD2421[C], 3[O],
TRP98CD1422[C], 2[O],
TYR129CE11426[O], 2[N], 6[C],
TYR129CB222[O],
TYR129CD11226[O], 4[C], 2[N],
TYR129CE22628[O], 16[C], 2[N],
TYR129CD22026[O], 12[C], 2[N],
TYR129CG1222[N], 4[C], 6[O],
TYR129CZ2226[O], 14[C], 2[N],
ALA141C121[O],
ALA141O622[C], 4[O],
ALA142O622[C], 4[O],
ALA142C424[O],
SER143O222[O],
SER143C222[O],
SER144CA624[O], 2[C],
SER144C1427[O], 5[C], 2[N],
SER144N422[C], 2[O],
SER144O1928[O], 9[C], 2[N],
SER144OG624[O], 2[C],
SER144CB624[O], 2[C],
SER145O3028[O], 2[N], 20[C],
SER145CA2422[N], 14[C], 8[O],
SER145C2628[O], 2[N], 16[C],
SER145OG1425[O], 2[N], 7[C],
SER145N1727[O], 2[N], 8[C],
SER145CB2122[N], 12[C], 7[O],
LEU146O1026[O], 1[N], 3[C],
LEU146CA1628[O], 2[N], 6[C],
LEU146C1729[C], 2[N], 6[O],
LEU146CB121[O],
LEU146N1828[O], 2[N], 8[C],
THR147C3629[O], 23[C], 4[N],
THR147CA2226[O], 2[N], 14[C],
THR147O3428[O], 4[N], 22[C],
THR147CB2526[O], 17[C], 2[N],
THR147N2422[N], 14[C], 8[O],
THR147OG137210[O], 23[C], 4[N],
THR147CG219211[C], 2[N], 6[O],
GLU148O3127[O], 3[N], 21[C],
GLU148OE23723[N], 23[C], 11[O],
GLU148C3523[N], 25[C], 7[O],
GLU148CG4224[N], 26[C], 12[O],
GLU148CA4324[N], 27[C], 12[O],
GLU148CD4024[N], 24[C], 12[O],
GLU148CB4424[N], 27[C], 13[O],
GLU148N4024[N], 27[C], 9[O],
GLU148OE13823[N], 24[C], 11[O],
LEU149C321[C], 2[O],
LEU149N1428[C], 2[N], 4[O],
LEU149O121[O],
LEU149CB222[O],
LEU149CA322[O], 1[C],
PHE150N1126[C], 5[O],
PHE150CE2321[C], 2[O],
PHE150CZ121[O],
PHE150CG422[O], 2[C],
PHE150O1227[C], 5[O],
PHE150CD2622[C], 4[O],
PHE150CD1222[O],
PHE150CB1024[O], 6[C],
PHE150C1721[N], 11[C], 5[O],
PHE150CA823[O], 5[C],
ALA151CA2823[N], 17[C], 8[O],
ALA151C1726[O], 1[N], 10[C],
ALA151N2427[O], 14[C], 3[N],
ALA151CB36211[O], 3[N], 22[C],
ALA151O1428[C], 1[N], 5[O],
PRO152N923[O], 5[C], 1[N],
PRO152CD322[C], 1[O],
GLN153C121[O],
ILE154CG21328[C], 1[N], 4[O],
ILE154C623[C], 1[N], 2[O],
ILE154CG1623[C], 1[N], 2[O],
ILE154CA522[O], 3[C],
ILE154CD1823[O], 1[N], 4[C],
ILE154CB823[O], 1[N], 4[C],
ILE154N422[O], 2[C],
ILE154O422[C], 2[O],
HIS155CE117211[C], 1[N], 5[O],
HIS155N621[N], 3[C], 2[O],
HIS155CD21725[O], 11[C], 1[N],
HIS155CG1228[C], 1[N], 3[O],
HIS155C221[C], 1[O],
HIS155O121[O],
HIS155CB723[O], 1[N], 3[C],
HIS155ND11324[O], 8[C], 1[N],
HIS155NE21925[O], 12[C], 2[N],
HIS155CA522[O], 1[N], 2[C],
ARG158CB121[O],
ARG158CZ923[O], 1[N], 5[C],
ARG158NE623[C], 1[N], 2[O],
ARG158CD422[C], 2[O],
ARG158CG321[C], 2[O],
TYR176CG723[O], 3[C], 1[N],
TYR176O322[O], 1[C],
TYR176CE215210[C], 1[N], 4[O],
TYR176CZ1521[N], 11[C], 3[O],
TYR176CD2925[C], 1[N], 3[O],
TYR176C121[O],
TYR176CB121[O],
TYR176CA121[O],
TYR176CD1622[O], 3[C], 1[N],
TYR176CE1824[C], 1[N], 3[O],
PHE177CB121[O],
PHE177CZ423[O], 1[C],
PHE177O121[O],
PHE177CE1822[C], 1[N], 5[O],
PHE177CE2121[O],
PHE177CD1723[C], 1[N], 3[O],
PHE177CA222[O],
PHE177N222[O],
PHE177CG321[C], 2[O],
PHE177CD2121[O],
SER179OG222[O],
ARG180CB1221[N], 8[C], 3[O],
ARG180NE1823[O], 13[C], 2[N],
ARG180CA623[C], 1[N], 2[O],
ARG180O422[O], 2[C],
ARG180CG1423[O], 10[C], 1[N],
ARG180CZ1622[N], 11[C], 3[O],
ARG180CD1323[O], 1[N], 9[C],
ARG180N321[C], 2[O],
ARG180C221[O], 1[C],
LEU181O222[O],
LEU181CD2422[C], 2[O],
LEU181CG523[O], 2[C],
LEU181CA121[O],
LEU181CD1923[O], 5[C], 1[N],
LEU181CB322[O], 1[C],
GLN183CD121[O],
GLN183CB221[O], 1[C],
GLN183C121[O],
GLN183OE1422[C], 2[O],
ALA184CA921[N], 7[C], 1[O],
ALA184CB1622[N], 10[C], 4[O],
ALA184N421[O], 3[C],
ARG186CD1224[O], 7[C], 1[N],
ARG186CB121[C],
ARG186NE1421[N], 9[C], 4[O],
ARG186CG624[C], 2[O],
ARG186CZ1423[O], 9[C], 2[N],
ASP187CB521[O], 4[C],
ASP187OD21228[C], 1[N], 3[O],
ASP187CG821[N], 5[C], 2[O],
ASP187OD1221[O], 1[C],
VAL188CG1524[C], 1[O],
VAL188CB121[C],
LYS215NZ3328[O], 2[N], 23[C],
LYS215CD2322[N], 13[C], 8[O],
LYS215CA222[O],
LYS215O624[O], 2[C],
LYS215CG1829[C], 2[N], 7[O],
LYS215C624[O], 2[C],
LYS215CE3228[O], 22[C], 2[N],
LYS215CB822[C], 6[O],
LEU216CD2622[C], 4[O],
LEU216N424[O],
LEU216CA424[O],
LEU216CG222[O],
ILE218CG2222[O],
LEU219CA925[C], 4[O],
LEU219CD12929[O], 4[N], 16[C],
LEU219CD236222[C], 4[N], 10[O],
LEU219N422[C], 2[O],
LEU219CB1526[O], 9[C],
LEU219CG2828[O], 16[C], 4[N],
LEU223CD1121[O],
Total = 293



Download csv file of statistical distribution of contacts