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: NOT_A_3(3H9B) / Model_14(3H9B/A) = [4.2] Download456.4126.16MRKILVTNALPYANGPIHMGHLLGYIQADIWVRAMRAMGHDVTYVCADDAHGTAIMLRAEANGISPEEQIANVQKEHIRDFDGFGVHFDHYDSTHSDVNKARSTDIYIKNREAGNIAVRPVTQLFDPEKGMFLSDRFIKGTCPKCKSEDQYGDSCEVCGTTYNATELLNPRSTLSGATPVEKSSDHYFFKLPNFAEYLQKWTRDEGRLPLSIANKLDEWFEAGLADWDISRDAPYFGFEIPDAPNKYFYVWVDAPIGYMSSFENYIKTKRPDLNFDDFWKKDSQNEVYHFIGKDIVYFHALFWPAMLEGANYRTPTGLFVNGFLTVNGQKMSKSRGTFIKAETYLQHLNPEYLRYYFASKLSDKVEDSDLNLDDFVQKVNSDLVGKVVNIASRCAKFINSSFNNTLSSTCAESDLVQSFIDAGDSIAAAYEAREFSTAIREIMALADRANQYIDEKKPWALAKQEGQEQQVLDVCSVGINLFRQLAVYLAPVLSTLAQQVQDFLKLESFDFESRKQILVSHEIAQFQPLMQRVDPKAVAAMVDASKESLGAPAPQATKAAKKEKSAEKKVAPTSAVGEAEIIGIEDFLKVDLRVAQVVEAGTVEGSDKLLQLTLDVGEAEPRNVFSGIRSQYAPEDLKGKLVVMVANLAPRKMRFGISNGMVLAAGNGEGIFIISPDSGAKPGDKVS
Complex: MF3_A_3(1PFW) / Model_5(1PFW/A) = [3.8] Download626.0735.87MRKILVTNALPYANGPIHMGHLLGYIQADIWVRAMRAMGHDVTYVCADDAHGTAIMLRAEANGISPEEQIANVQKEHIRDFDGFGVHFDHYDSTHSDVNKARSTDIYIKNREAGNIAVRPVTQLFDPEKGMFLSDRFIKGTCPKCKSEDQYGDSCEVCGTTYNATELLNPRSTLSGATPVEKSSDHYFFKLPNFAEYLQKWTRDEGRLPLSIANKLDEWFEAGLADWDISRDAPYFGFEIPDAPNKYFYVWVDAPIGYMSSFENYIKTKRPDLNFDDFWKKDSQNEVYHFIGKDIVYFHALFWPAMLEGANYRTPTGLFVNGFLTVNGQKMSKSRGTFIKAETYLQHLNPEYLRYYFASKLSDKVEDSDLNLDDFVQKVNSDLVGKVVNIASRCAKFINSSFNNTLSSTCAESDLVQSFIDAGDSIAAAYEAREFSTAIREIMALADRANQYIDEKKPWALAKQEGQEQQVLDVCSVGINLFRQLAVYLAPVLSTLAQQVQDFLKLESFDFESRKQILVSHEIAQFQPLMQRVDPKAVAAMVDASKESLGAPAPQATKAAKKEKSAEKKVAPTSAVGEAEIIGIEDFLKVDLRVAQVVEAGTVEGSDKLLQLTLDVGEAEPRNVFSGIRSQYAPEDLKGKLVVMVANLAPRKMRFGISNGMVLAAGNGEGIFIISPDSGAKPGDKVS
Consensus
[pKd Mean = 4.00]
-541
(s=84)
31
(s=4)
MRKILVTNALPYANGPIHMGHLLGYIQADIWVRAMRAMGHDVTYVCADDAHGTAIMLRAEANGISPEEQIANVQKEHIRDFDGFGVHFDHYDSTHSDVNKARSTDIYIKNREAGNIAVRPVTQLFDPEKGMFLSDRFIKGTCPKCKSEDQYGDSCEVCGTTYNATELLNPRSTLSGATPVEKSSDHYFFKLPNFAEYLQKWTRDEGRLPLSIANKLDEWFEAGLADWDISRDAPYFGFEIPDAPNKYFYVWVDAPIGYMSSFENYIKTKRPDLNFDDFWKKDSQNEVYHFIGKDIVYFHALFWPAMLEGANYRTPTGLFVNGFLTVNGQKMSKSRGTFIKAETYLQHLNPEYLRYYFASKLSDKVEDSDLNLDDFVQKVNSDLVGKVVNIASRCAKFINSSFNNTLSSTCAESDLVQSFIDAGDSIAAAYEAREFSTAIREIMALADRANQYIDEKKPWALAKQEGQEQQVLDVCSVGINLFRQLAVYLAPVLSTLAQQVQDFLKLESFDFESRKQILVSHEIAQFQPLMQRVDPKAVAAMVDASKESLGAPAPQATKAAKKEKSAEKKVAPTSAVGEAEIIGIEDFLKVDLRVAQVVEAGTVEGSDKLLQLTLDVGEAEPRNVFSGIRSQYAPEDLKGKLVVMVANLAPRKMRFGISNGMVLAAGNGEGIFIISPDSGAKPGDKVS



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]
THR7CG2323[N],
THR7OG1823[N], 1[S], 1[F], 3[C],
LEU10CD11821[S], 5[N], 9[C], 3[F],
LEU10CD21725[N], 1[S], 3[F], 8[C],
LEU10CG2021[O], 5[N], 1[S], 3[F], 10[C],
PRO11CD1521[S], 2[O], 2[N], 9[C], 1[F],
PRO11CG1228[C], 2[O], 2[N],
TYR12CG1428[C], 4[O], 2[N],
TYR12CE11524[O], 2[N], 9[C],
TYR12CE22022[F], 11[C], 4[O], 2[N], 1[S],
TYR12CD11522[N], 4[O], 9[C],
TYR12CD21829[C], 2[F], 1[S], 2[N], 4[O],
TYR12CZ1921[S], 4[O], 2[N], 11[C], 1[F],
ASN14OD1422[O], 2[N],
HIS21NE21125[C], 4[O], 2[N],
HIS21CD21122[N], 4[O], 5[C],
HIS21CG222[O],
HIS21ND1222[O],
HIS21CE1422[C], 2[O],
CYS46SG321[S], 2[N],
ASP49OD122211[C], 3[F], 1[S], 3[O], 4[N],
ASP49CG2221[S], 3[N], 4[O], 11[C], 3[F],
ASP49OD22221[S], 4[O], 3[N], 11[C], 3[F],
THR94OG1121[F],
THR94CG21223[F], 5[C], 3[N], 1[S],
VAL250CG2922[N], 5[C], 2[F],
VAL250CG1222[N],
TRP251CE22323[F], 11[C], 4[O], 4[N], 1[S],
TRP251NE117211[C], 1[F], 3[O], 2[N],
TRP251CD11328[C], 1[F], 2[N], 2[O],
TRP251CG1823[F], 10[C], 3[N], 1[O], 1[S],
TRP251CZ224211[C], 3[F], 1[S], 5[N], 4[O],
TRP251CD22223[F], 11[C], 3[O], 4[N], 1[S],
TRP251CZ32423[F], 11[C], 4[O], 5[N], 1[S],
TRP251CE323211[C], 3[F], 1[S], 3[O], 5[N],
ASP253OD2321[C], 2[F],
PRO255CD1421[S], 3[N], 7[C], 3[F],
PRO255CG1221[S], 3[N], 5[C], 3[F],
TYR258CE11628[C], 3[F], 1[S], 4[N],
TYR258CG1221[S], 3[N], 5[C], 3[F],
TYR258CE21423[F], 7[C], 3[N], 1[S],
TYR258CD11323[N], 1[S], 3[F], 6[C],
TYR258CZ1624[N], 1[S], 3[F], 8[C],
TYR258CD21321[S], 3[N], 6[C], 3[F],
HIS289CE1523[N], 1[F], 1[C],
HIS289NE2421[F], 3[N],
HIS289CG423[N], 1[F],
HIS289ND1523[N], 1[F], 1[C],
HIS289CD2523[N], 1[F], 1[C],
ILE291CG21323[N], 1[S], 2[F], 7[C],
ILE291CG1323[N],
ILE291CD1323[N],
ASP294OD1121[O],
ASP294CG222[O],
ASP294OD2121[O],
ILE295CD12425[N], 4[O], 1[S], 3[F], 11[C],
ILE295CG123211[C], 2[F], 1[S], 5[N], 4[O],
ILE295CG22425[N], 4[O], 1[S], 3[F], 11[C],
PHE298CD21127[C], 3[F], 1[S],
PHE298CD11221[S], 1[O], 7[C], 3[F],
PHE298CG1421[S], 1[N], 1[O], 8[C], 3[F],
PHE298CZ823[F], 3[C], 1[O], 1[S],
PHE298CE1921[S], 1[O], 4[C], 3[F],
PHE298CE2823[F], 4[C], 1[S],
HIS299NE21823[F], 10[C], 1[O], 3[N], 1[S],
HIS299CD21423[F], 7[C], 3[N], 1[S],
HIS299CE12225[N], 2[O], 1[S], 3[F], 11[C],
HIS299ND11821[S], 3[N], 2[O], 9[C], 3[F],
HIS299CG1423[N], 1[S], 3[F], 7[C],
TRP303CD2822[C], 3[F], 3[N],
TRP303CZ3722[N], 3[F], 2[C],
TRP303CG723[N], 2[F], 2[C],
TRP303CE3722[N], 2[C], 3[F],
TRP303CE2822[C], 3[F], 3[N],
TRP303CZ2723[N], 2[F], 2[C],
TRP303CD1723[N], 2[C], 2[F],
TRP303NE1723[N], 2[C], 2[F],
LEU318CD2222[N],
Total = 78



Download csv file of statistical distribution of contacts