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 :C1_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 C1_S1
Complex: 046_A_2(4O2Z) / Model_1(4O2Z/A) = [11.4] Download1279.7436.39MHKSNQELSVPKIVGDFKVYNVSGSPFEVPSKYTLLKILGMGAYGIACSCLDGDTGEKVSIKKCRDVFRDVEDGKRVLREIDMMRFFHHENLLNVVNILPPLKREYHSFEDVYVVTPLMDVDMNVVLRSRQVLEESHMQYFVYQILRGLKYLHSANVAHRDLKPANLVTNISCELKIIDFGLSRSVDVPYSELTDYVITRWYRPPELLLENTNYSTAVDIWSVGCIFAEMYNRKPVFPGRNTMDQLRMIAQHIGKPPASIVEHREALEKLNELPDGSLNIPKLVPGLAGNTEGIDFLSKMWTLDPSKRPTAADMLAHPYLAHLHDEEDEPTCPCPFLWAHESTPMGVSELRRAFWADIVDYNPSLEQATPPVTTAGGSSSKNGSGHHH
Complex: 4WE_A_2(5BYZ) / Model_22(5BYZ/A) = [5.4] Download1286.5836.88MHKSNQELSVPKIVGDFKVYNVSGSPFEVPSKYTLLKILGMGAYGIACSCLDGDTGEKVSIKKCRDVFRDVEDGKRVLREIDMMRFFHHENLLNVVNILPPLKREYHSFEDVYVVTPLMDVDMNVVLRSRQVLEESHMQYFVYQILRGLKYLHSANVAHRDLKPANLVTNISCELKIIDFGLSRSVDVPYSELTDYVITRWYRPPELLLENTNYSTAVDIWSVGCIFAEMYNRKPVFPGRNTMDQLRMIAQHIGKPPASIVEHREALEKLNELPDGSLNIPKLVPGLAGNTEGIDFLSKMWTLDPSKRPTAADMLAHPYLAHLHDEEDEPTCPCPFLWAHESTPMGVSELRRAFWADIVDYNPSLEQATPPVTTAGGSSSKNGSGHHH
Consensus
[pKd Mean = 8.40]		-1283
(s=3)		36
(s=0)		MHKSNQELSVPKIVGDFKVYNVSGSPFEVPSKYTLLKILGMGAYGIACSCLDGDTGEKVSIKKCRDVFRDVEDGKRVLREIDMMRFFHHENLLNVVNILPPLKREYHSFEDVYVVTPLMDVDMNVVLRSRQVLEESHMQYFVYQILRGLKYLHSANVAHRDLKPANLVTNISCELKIIDFGLSRSVDVPYSELTDYVITRWYRPPELLLENTNYSTAVDIWSVGCIFAEMYNRKPVFPGRNTMDQLRMIAQHIGKPPASIVEHREALEKLNELPDGSLNIPKLVPGLAGNTEGIDFLSKMWTLDPSKRPTAADMLAHPYLAHLHDEEDEPTCPCPFLWAHESTPMGVSELRRAFWADIVDYNPSLEQATPPVTTAGGSSSKNGSGHHH



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]
ILE38O822[O], 1[N], 5[C],
ILE38CG2121[O],
ILE38C1022[O], 8[C],
LEU39CD12722[O], 7[N], 18[C],
LEU39CB3023[O], 7[N], 20[C],
LEU39O2823[O], 6[N], 19[C],
LEU39C2623[O], 6[N], 17[C],
LEU39CA2223[O], 5[N], 14[C],
LEU39N1923[O], 3[N], 13[C],
LEU39CD22222[O], 5[N], 15[C],
LEU39CG2723[O], 7[N], 17[C],
GLY40C1821[O], 4[N], 13[C],
GLY40CA2623[O], 5[N], 18[C],
GLY40O1321[O], 3[N], 9[C],
GLY40N2923[O], 6[N], 20[C],
MET41CB221[O], 1[C],
MET41CA1021[O], 1[N], 8[C],
MET41N1521[O], 2[N], 12[C],
MET41O1221[O], 2[N], 9[C],
MET41C921[O], 8[C],
GLY42CA521[O], 4[C],
GLY42C222[C],
GLY42N621[O], 5[C],
ALA43N222[C],
ALA43C121[C],
TYR44CE22321[O], 5[N], 17[C],
TYR44CZ2521[O], 6[N], 18[C],
TYR44CB1022[N], 8[C],
TYR44CE12221[O], 4[N], 17[C],
TYR44CG1421[O], 3[N], 10[C],
TYR44N522[N], 3[C],
TYR44O722[N], 5[C],
TYR44CD11821[O], 3[N], 14[C],
TYR44CD21721[O], 3[N], 13[C],
TYR44CA822[N], 6[C],
TYR44C622[N], 4[C],
GLY45O222[C],
GLY45C323[C],
GLY45CA121[C],
GLY45N421[N], 3[C],
ILE46O521[N], 4[C],
ILE46C1023[N], 7[C],
ALA47O1923[O], 3[N], 13[C],
ALA47CA3221[F], 3[O], 6[N], 22[C],
ALA47N2122[O], 5[N], 14[C],
ALA47C2422[O], 5[N], 17[C],
ALA47CB4221[F], 3[O], 8[N], 30[C],
CYS48O1721[O], 5[N], 11[C],
CYS48CA821[O], 2[N], 5[C],
CYS48N1621[O], 4[N], 11[C],
CYS48C1121[O], 4[N], 6[C],
SER49CB921[O], 2[N], 6[C],
SER49CA1121[O], 5[N], 5[C],
SER49N1322[O], 5[N], 6[C],
LYS58O221[N], 1[C],
VAL59CB221[C], 1[N],
VAL59O921[O], 3[N], 5[C],
VAL59N121[C],
VAL59CA522[C], 3[N],
VAL59C1221[F], 1[O], 3[N], 7[C],
SER60O2221[F], 1[O], 4[N], 16[C],
SER60CB3321[F], 2[O], 8[N], 22[C],
SER60C2221[F], 1[O], 5[N], 15[C],
SER60N1821[F], 1[O], 6[N], 10[C],
SER60OG3821[F], 2[O], 26[C], 9[N],
SER60CA2521[F], 2[O], 6[N], 16[C],
ILE61CA1321[F], 1[O], 2[N], 9[C],
ILE61C1721[F], 1[O], 4[N], 11[C],
ILE61N2121[F], 1[O], 5[N], 14[C],
ILE61O1621[F], 1[O], 3[N], 11[C],
LYS62CE2621[F], 1[O], 19[C], 5[N],
LYS62CB2821[F], 1[O], 20[C], 6[N],
LYS62NZ2721[F], 1[O], 5[N], 20[C],
LYS62C921[O], 1[N], 7[C],
LYS62CD2921[F], 2[O], 21[C], 5[N],
LYS62CG2621[F], 1[O], 5[N], 19[C],
LYS62N2221[F], 1[O], 5[N], 15[C],
LYS62O621[N], 5[C],
LYS62CA2021[F], 1[O], 4[N], 14[C],
LYS63N323[C],
CYS64SG521[N], 4[C],
ARG76O222[C],
VAL77O222[C],
VAL77CG1121[C],
ARG79CD722[N], 5[C],
ARG79CG421[N], 3[C],
ARG79CZ222[C],
ARG79C424[C],
ARG79O424[C],
ARG79NE222[C],
GLU80OE12621[F], 1[O], 4[N], 20[C],
GLU80O1822[F], 1[O], 3[N], 12[C],
GLU80CA1721[F], 1[O], 3[N], 12[C],
GLU80C1521[F], 1[O], 3[N], 10[C],
GLU80CD2721[F], 1[O], 5[N], 20[C],
GLU80CG2622[F], 1[O], 4[N], 19[C],
GLU80CB1721[O], 4[N], 12[C],
GLU80OE23422[F], 1[O], 5[N], 26[C],
GLU80N822[N], 6[C],
ILE81N922[N], 7[C],
ILE81CG1222[C],
ILE81CA622[N], 4[C],
ILE81CB121[C],
ILE81CD1222[C],
MET83SD1823[F], 2[N], 13[C],
MET83CE2023[F], 3[N], 14[C],
MET83C1022[F], 8[C],
MET83N121[C],
MET83O822[F], 6[C],
MET83CB1522[F], 2[N], 11[C],
MET83CG1723[F], 2[N], 12[C],
MET83CA1121[F], 1[N], 9[C],
MET84CE3224[F], 2[O], 4[N], 22[C],
MET84CB1923[F], 1[O], 2[N], 13[C],
MET84CA1623[F], 1[O], 2[N], 10[C],
MET84O322[F], 1[C],
MET84N1322[F], 1[O], 1[N], 9[C],
MET84CG2123[F], 1[O], 3[N], 14[C],
MET84C522[F], 3[C],
MET84SD2924[F], 1[O], 3[N], 21[C],
PHE87CD1322[F], 1[C],
PHE87CZ1123[F], 1[N], 7[C],
PHE87CA121[F],
PHE87CG723[F], 4[C],
PHE87CE21523[F], 1[N], 11[C],
PHE87CE1421[F], 3[C],
PHE87N121[F],
PHE87CB423[F], 1[C],
PHE87CD21323[F], 1[N], 9[C],
ASN91C423[F], 1[C],
ASN91O423[F], 1[C],
LEU92C723[F], 1[O], 3[C],
LEU92CG823[F], 5[C],
LEU92CD21323[F], 1[O], 1[N], 8[C],
LEU92CB723[F], 1[O], 3[C],
LEU92N423[F], 1[C],
LEU92CA723[F], 1[O], 3[C],
LEU92CD1623[F], 3[C],
LEU92O523[F], 1[O], 1[C],
LEU93CD13522[F], 2[O], 9[N], 22[C],
LEU93N1624[F], 1[O], 2[N], 9[C],
LEU93O1824[F], 1[O], 2[N], 11[C],
LEU93CA2424[F], 1[O], 4[N], 15[C],
LEU93CD24222[F], 2[O], 10[N], 28[C],
LEU93CB3824[F], 2[O], 8[N], 24[C],
LEU93CG4022[F], 2[O], 9[N], 27[C],
LEU93C1824[F], 1[O], 2[N], 11[C],
ASN94CA422[F], 1[O], 1[C],
ASN94C721[F], 1[O], 1[N], 4[C],
ASN94O1521[F], 1[O], 2[N], 11[C],
ASN94N1223[F], 1[O], 1[N], 7[C],
VAL95N221[F], 1[O],
VAL95CG2921[F], 1[O], 5[C], 2[N],
VAL95CB222[C],
VAL95CA321[F], 2[C],
VAL114O1521[F], 1[O], 10[C], 3[N],
VAL114CG11421[F], 1[O], 9[C], 3[N],
VAL114N424[C],
VAL114C921[F], 1[O], 7[C],
VAL114CA424[C],
VAL114CB1021[F], 7[C], 2[N],
VAL114CG2826[C], 2[N],
VAL115CA521[F], 1[N], 3[C],
VAL115C1121[F], 1[O], 1[N], 8[C],
VAL115O621[F], 1[N], 4[C],
VAL115N521[F], 4[C],
THR116CA2521[F], 1[O], 18[C], 5[N],
THR116CG23121[F], 2[O], 20[C], 8[N],
THR116OG13421[F], 2[O], 9[N], 22[C],
THR116C2221[F], 1[O], 4[N], 16[C],
THR116N2021[F], 1[O], 3[N], 15[C],
THR116O1721[F], 1[O], 3[N], 12[C],
THR116CB3021[F], 2[O], 7[N], 20[C],
PRO117CA1221[F], 3[N], 8[C],
PRO117CG721[F], 3[C], 3[N],
PRO117CB921[F], 5[C], 3[N],
PRO117N1721[F], 1[O], 4[N], 11[C],
PRO117C1921[F], 1[O], 6[N], 11[C],
PRO117O2521[F], 1[O], 7[N], 16[C],
PRO117CD1021[F], 3[N], 6[C],
LEU118O1621[F], 6[N], 9[C],
LEU118CB1721[F], 2[O], 5[N], 9[C],
LEU118CA2121[F], 2[O], 6[N], 12[C],
LEU118C2121[F], 2[O], 6[N], 12[C],
LEU118CD21221[O], 4[N], 7[C],
LEU118N1621[F], 1[O], 6[N], 8[C],
LEU118CD12321[F], 2[O], 6[N], 14[C],
LEU118CG1822[O], 5[N], 11[C],
MET119CB3021[F], 2[O], 7[N], 20[C],
MET119N2621[F], 2[O], 6[N], 17[C],
MET119CE924[C], 5[N],
MET119CG2621[F], 7[N], 18[C],
MET119O3121[F], 2[O], 8[N], 20[C],
MET119C2421[F], 1[O], 6[N], 16[C],
MET119CA2621[F], 2[O], 6[N], 17[C],
MET119SD1421[F], 7[C], 6[N],
ASP120N2221[O], 6[N], 15[C],
ASP120C2221[O], 6[N], 15[C],
ASP120OD1925[C], 4[N],
ASP120CB1127[C], 4[N],
ASP120O2322[O], 6[N], 15[C],
ASP120CA2021[O], 6[N], 13[C],
ASP120CG422[C], 2[N],
VAL121CG11122[N], 9[C],
VAL121CB1521[O], 11[C], 3[N],
VAL121CG2926[C], 3[N],
VAL121N2221[O], 6[N], 15[C],
VAL121CA2222[O], 13[C], 7[N],
VAL121O2722[O], 6[N], 19[C],
VAL121C2522[O], 16[C], 7[N],
ASP122CG2622[O], 4[N], 20[C],
ASP122OD12322[O], 3[N], 18[C],
ASP122CB2922[O], 5[N], 22[C],
ASP122N2722[O], 18[C], 7[N],
ASP122CA2822[O], 5[N], 21[C],
ASP122O1222[N], 10[C],
ASP122C1621[O], 12[C], 3[N],
ASP122OD22622[O], 4[N], 20[C],
MET123CA222[C],
MET123O222[C],
MET123C321[N], 2[C],
MET123N621[N], 5[C],
ASN124C922[N], 7[C],
ASN124O521[N], 4[C],
ASN124ND21022[N], 8[C],
ASN124N621[N], 5[C],
ASN124CA721[N], 6[C],
ASN124CG821[N], 7[C],
ASN124OD1721[N], 6[C],
ASN124CB922[N], 7[C],
VAL125O222[C],
VAL125CG21621[O], 2[N], 13[C],
VAL125CG11022[N], 8[C],
VAL125C521[N], 4[C],
VAL125CA1022[N], 8[C],
VAL125N1022[N], 8[C],
VAL125CB1521[O], 2[N], 12[C],
VAL126N323[C],
ARG128CD222[C],
ARG128CZ222[C],
ARG128CB121[C],
ARG128NE121[C],
GLY148O222[F],
LEU149CD2121[F],
LEU152CD11523[F], 2[N], 10[C],
LEU152CG1323[F], 2[N], 8[C],
LEU152CB723[F], 1[N], 3[C],
LEU152CA222[F],
LEU152CD21523[F], 2[N], 10[C],
LEU152N121[F],
VAL157O622[N], 4[C],
VAL157CG2621[F], 2[N], 3[C],
VAL157N222[C],
VAL157C822[N], 6[C],
VAL157CG11422[F], 2[N], 10[C],
VAL157CA622[N], 4[C],
VAL157CB1021[F], 2[N], 7[C],
ALA158N822[N], 6[C],
ALA158CA822[N], 6[C],
ALA158O1222[F], 2[N], 8[C],
ALA158CB725[C], 2[N],
ALA158C1122[F], 2[N], 7[C],
HIS159CG1823[F], 2[N], 13[C],
HIS159ND11823[F], 2[N], 13[C],
HIS159O1522[F], 2[N], 11[C],
HIS159CB1523[F], 2[N], 10[C],
HIS159NE22223[F], 1[O], 3[N], 15[C],
HIS159N1222[F], 2[N], 8[C],
HIS159CA1422[F], 2[N], 10[C],
HIS159CD22023[F], 1[O], 3[N], 13[C],
HIS159C1321[F], 2[N], 10[C],
HIS159CE11923[F], 3[N], 13[C],
ARG160CZ521[N], 4[C],
ARG160O421[N], 3[C],
ARG160CG521[N], 4[C],
ARG160NE621[N], 5[C],
ARG160C725[C], 2[N],
ARG160CD521[N], 4[C],
ARG160CA725[C], 2[N],
ARG160CB725[C], 2[N],
ARG160N822[N], 6[C],
ASP161CB1022[N], 8[C],
ASP161OD1725[C], 2[N],
ASP161C421[N], 3[C],
ASP161OD21122[N], 9[C],
ASP161CA725[C], 2[N],
ASP161CG1022[N], 8[C],
ASP161N822[N], 6[C],
ASP161O222[C],
LEU162CD2121[F],
LEU162N321[N], 2[C],
LEU162CG221[F], 1[C],
LYS163CD222[C],
LYS163NZ121[C],
LYS163CE222[C],
LYS163CG121[C],
PRO164CA121[C],
PRO164N121[C],
PRO164C521[N], 4[C],
PRO164CB222[C],
PRO164O521[N], 4[C],
ALA165O3422[O], 6[N], 26[C],
ALA165N721[N], 6[C],
ALA165CA1521[O], 2[N], 12[C],
ALA165CB1621[O], 2[N], 13[C],
ALA165C1921[O], 3[N], 15[C],
ASN166ND2821[F], 7[C],
ASN166C721[F], 1[N], 5[C],
ASN166CB721[F], 1[N], 5[C],
ASN166CA1021[F], 1[N], 8[C],
ASN166N921[N], 8[C],
ASN166CG1121[F], 1[N], 9[C],
ASN166O1622[F], 1[O], 2[N], 11[C],
ASN166OD11921[O], 3[N], 15[C],
LEU167N323[C],
LEU167CA222[C],
LEU167O921[O], 7[C], 1[N],
LEU167C524[C], 1[N],
VAL168CA2621[O], 6[N], 19[C],
VAL168N2021[O], 13[C], 6[N],
VAL168CG13821[F], 3[O], 8[N], 26[C],
VAL168CB3521[F], 2[O], 7[N], 25[C],
VAL168O222[N],
VAL168C1525[N], 10[C],
VAL168CG23021[F], 2[O], 7[N], 20[C],
THR169N1227[C], 5[N],
THR169C622[C], 4[N],
THR169CA422[C], 2[N],
THR169O1224[N], 8[C],
ASN170CB121[N],
LYS176CB622[F], 1[N], 3[C],
LYS176CD621[F], 2[N], 3[C],
LYS176C522[F], 1[O], 2[C],
LYS176O522[F], 1[O], 2[C],
LYS176CA121[F],
ILE177N723[F], 1[O], 3[C],
ILE177CG21223[F], 1[O], 1[N], 7[C],
ILE177CG1423[F], 1[C],
ILE177C2424[F], 1[O], 3[N], 16[C],
ILE177CD1423[F], 1[C],
ILE177CB923[F], 1[O], 5[C],
ILE177O2324[F], 1[O], 3[N], 15[C],
ILE177CA923[F], 1[O], 5[C],
ILE178CG14823[F], 3[O], 10[N], 32[C],
ILE178CB5124[F], 3[O], 10[N], 34[C],
ILE178N3124[F], 1[O], 5[N], 21[C],
ILE178CA3924[F], 1[O], 6[N], 28[C],
ILE178O3123[F], 1[O], 5[N], 22[C],
ILE178CG25024[F], 3[O], 10[N], 33[C],
ILE178C3724[F], 1[O], 6[N], 26[C],
ILE178CD15223[F], 3[O], 10[N], 36[C],
ASP179C3422[F], 2[O], 5[N], 25[C],
ASP179CB3723[F], 1[O], 6[N], 27[C],
ASP179CA3723[F], 1[O], 5[N], 28[C],
ASP179CG3323[F], 1[O], 6[N], 23[C],
ASP179O3123[F], 2[O], 4[N], 22[C],
ASP179OD13021[F], 1[O], 6[N], 22[C],
ASP179OD23123[F], 1[O], 6[N], 21[C],
ASP179N3924[F], 1[O], 6[N], 28[C],
PHE180CA2223[O], 3[N], 16[C],
PHE180CE12223[O], 4[N], 15[C],
PHE180CD21522[O], 2[N], 11[C],
PHE180CB2123[O], 4[N], 14[C],
PHE180C1622[O], 2[N], 12[C],
PHE180CG2323[O], 15[C], 5[N],
PHE180CD12423[O], 15[C], 6[N],
PHE180CE21522[O], 2[N], 11[C],
PHE180N3022[F], 2[O], 4[N], 22[C],
PHE180CZ1822[O], 3[N], 13[C],
PHE180O1522[O], 2[N], 11[C],
GLY181CA121[N],
GLY181N1421[O], 2[N], 11[C],
LEU182CD11221[O], 10[C], 1[N],
LEU182CG621[O], 5[C],
LEU182CB121[C],
ARG184CD621[O], 1[N], 4[C],
ARG184CZ621[O], 1[N], 4[C],
ARG184NE621[O], 1[N], 4[C],
ARG184CB221[O], 1[C],
ARG184CG321[O], 2[C],
TYR214CZ322[C], 1[N],
TYR214CD2121[C],
TYR214CE1221[C], 1[N],
TYR214CE2322[C], 1[N],
ASP219CG121[N],
ASP219OD1521[N], 4[C],
ASP219OD2321[N], 2[C],
PHE336CE2222[C],
PHE336CD2222[C],
Total = 389



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