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] : 4 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)
Hydrophobicity
Score(FPocket)
Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: 07U_A_2(3TXO) / Model_24(3TXO/A) = [6.8] Download781.0127.67MFMKLFKKKDKKDKEDDKKSESTPTLENKRVETPEPPQEKLTKDDFETLDVLGKGSFAYVVLCRRLSTNKYYAMKVINKQGLLDHKRVQDVFTERNVLTRLNHPYLLKLYWTFQSEHKLFFVMDYMPGGDLDKYMNSVPKKQLDPATAQLYGAEILLAIMCLHEHSVIYRDLKPENILLDGEGHCALADFGLSKDFHKDGQDVSDKDLRANSFVGSPFYVAPDVLRQREYTNAVDFWSFGILLYRMLCGRTPFNGRSMTEVFDNILYSDLSFPSGVTVSPEAKDLISRLLMKDPNRRIKGPEVKQHPYWTGISFEEVAQRKVAPPRWTPLPSVEEMLAARKNVSAGPSTSLKNPHQVVNTPAQSSQLNDGQQRLFGGFSCTADSHLNNS
Complex: G95_A_5(3E87) / Model_8(3E87/A) = [6.2] Download1239.8227.35MFMKLFKKKDKKDKEDDKKSESTPTLENKRVETPEPPQEKLTKDDFETLDVLGKGSFAYVVLCRRLSTNKYYAMKVINKQGLLDHKRVQDVFTERNVLTRLNHPYLLKLYWTFQSEHKLFFVMDYMPGGDLDKYMNSVPKKQLDPATAQLYGAEILLAIMCLHEHSVIYRDLKPENILLDGEGHCALADFGLSKDFHKDGQDVSDKDLRANSFVGSPFYVAPDVLRQREYTNAVDFWSFGILLYRMLCGRTPFNGRSMTEVFDNILYSDLSFPSGVTVSPEAKDLISRLLMKDPNRRIKGPEVKQHPYWTGISFEEVAQRKVAPPRWTPLPSVEEMLAARKNVSAGPSTSLKNPHQVVNTPAQSSQLNDGQQRLFGGFSCTADSHLNNS
Complex: MMG_A_2(3HDM) / Model_45(3HDM/A) = [6.0] Download1049.0932.45MFMKLFKKKDKKDKEDDKKSESTPTLENKRVETPEPPQEKLTKDDFETLDVLGKGSFAYVVLCRRLSTNKYYAMKVINKQGLLDHKRVQDVFTERNVLTRLNHPYLLKLYWTFQSEHKLFFVMDYMPGGDLDKYMNSVPKKQLDPATAQLYGAEILLAIMCLHEHSVIYRDLKPENILLDGEGHCALADFGLSKDFHKDGQDVSDKDLRANSFVGSPFYVAPDVLRQREYTNAVDFWSFGILLYRMLCGRTPFNGRSMTEVFDNILYSDLSFPSGVTVSPEAKDLISRLLMKDPNRRIKGPEVKQHPYWTGISFEEVAQRKVAPPRWTPLPSVEEMLAARKNVSAGPSTSLKNPHQVVNTPAQSSQLNDGQQRLFGGFSCTADSHLNNS
Complex: ANP_A_4(2R5T) / Model_44(2R5T/A) = [6.0] Download970.3932.69MFMKLFKKKDKKDKEDDKKSESTPTLENKRVETPEPPQEKLTKDDFETLDVLGKGSFAYVVLCRRLSTNKYYAMKVINKQGLLDHKRVQDVFTERNVLTRLNHPYLLKLYWTFQSEHKLFFVMDYMPGGDLDKYMNSVPKKQLDPATAQLYGAEILLAIMCLHEHSVIYRDLKPENILLDGEGHCALADFGLSKDFHKDGQDVSDKDLRANSFVGSPFYVAPDVLRQREYTNAVDFWSFGILLYRMLCGRTPFNGRSMTEVFDNILYSDLSFPSGVTVSPEAKDLISRLLMKDPNRRIKGPEVKQHPYWTGISFEEVAQRKVAPPRWTPLPSVEEMLAARKNVSAGPSTSLKNPHQVVNTPAQSSQLNDGQQRLFGGFSCTADSHLNNS
Consensus
[pKd Mean = 6.25]
-1010
(s=164)
30
(s=2)
MFMKLFKKKDKKDKEDDKKSESTPTLENKRVETPEPPQEKLTKDDFETLDVLGKGSFAYVVLCRRLSTNKYYAMKVINKQGLLDHKRVQDVFTERNVLTRLNHPYLLKLYWTFQSEHKLFFVMDYMPGGDLDKYMNSVPKKQLDPATAQLYGAEILLAIMCLHEHSVIYRDLKPENILLDGEGHCALADFGLSKDFHKDGQDVSDKDLRANSFVGSPFYVAPDVLRQREYTNAVDFWSFGILLYRMLCGRTPFNGRSMTEVFDNILYSDLSFPSGVTVSPEAKDLISRLLMKDPNRRIKGPEVKQHPYWTGISFEEVAQRKVAPPRWTPLPSVEEMLAARKNVSAGPSTSLKNPHQVVNTPAQSSQLNDGQQRLFGGFSCTADSHLNNS



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]
ASP50OD1242[C],
ASP50OD2141[C],
VAL51CG1141[O],
VAL51C1041[O], 9[C],
VAL51O941[O], 8[C],
LEU52CA5441[S], 3[O], 8[N], 42[C],
LEU52CD24741[O], 10[N], 36[C],
LEU52CD16641[S], 2[O], 12[N], 51[C],
LEU52C5941[S], 4[O], 8[N], 46[C],
LEU52N3041[O], 4[N], 25[C],
LEU52CB7141[S], 4[O], 13[N], 53[C],
LEU52O5441[S], 4[O], 6[N], 43[C],
LEU52CG6041[S], 2[O], 11[N], 46[C],
GLY53N6441[S], 6[O], 7[N], 50[C],
GLY53O6141[S], 10[O], 7[N], 41[C], 2[P],
GLY53C6341[S], 10[O], 6[N], 44[C], 2[P],
GLY53CA6941[S], 8[O], 7[N], 52[C], 1[P],
LYS54CB1746[O], 11[C],
LYS54N52410[O], 6[N], 34[C], 2[P],
LYS54CA3949[O], 2[N], 26[C], 2[P],
LYS54O42412[O], 6[N], 21[C], 3[P],
LYS54C41411[O], 5[N], 23[C], 2[P],
LYS54CG641[O], 5[C],
LYS54CD141[C],
GLY55CA41413[O], 3[N], 22[C], 3[P],
GLY55O25410[O], 1[N], 11[C], 3[P],
GLY55C30412[O], 2[N], 13[C], 3[P],
GLY55N40412[O], 3[N], 22[C], 3[P],
SER56CA20410[O], 1[N], 6[C], 3[P],
SER56O1145[O], 1[N], 3[C], 2[P],
SER56OG1348[O], 1[C], 1[N], 3[P],
SER56C2149[O], 1[N], 8[C], 3[P],
SER56N28411[O], 2[N], 12[C], 3[P],
SER56CB1749[O], 1[N], 4[C], 3[P],
PHE57CE12946[O], 5[N], 16[C], 2[P],
PHE57N27411[O], 10[C], 3[N], 3[P],
PHE57O2446[O], 2[N], 15[C], 1[P],
PHE57CA2648[O], 12[C], 3[N], 3[P],
PHE57CD236410[O], 17[C], 6[N], 3[P],
PHE57CB3149[O], 4[N], 15[C], 3[P],
PHE57CZ2847[O], 5[N], 14[C], 2[P],
PHE57CD13148[O], 5[N], 16[C], 2[P],
PHE57CE234410[O], 5[N], 16[C], 3[P],
PHE57C2447[O], 2[N], 12[C], 3[P],
PHE57CG3449[O], 16[C], 6[N], 3[P],
ALA58O3149[O], 2[N], 18[C], 2[P],
ALA58C2447[O], 2[N], 13[C], 2[P],
ALA58CB1645[O], 1[N], 9[C], 1[P],
ALA58CA1846[O], 1[N], 9[C], 2[P],
ALA58N2347[O], 2[N], 11[C], 3[P],
TYR59CG444[C],
TYR59CD1441[O], 3[C],
TYR59N2246[O], 2[N], 13[C], 1[P],
TYR59CB747[C],
TYR59CA2846[O], 2[N], 19[C], 1[P],
TYR59CD2343[C],
TYR59O4141[S], 7[O], 4[N], 29[C],
TYR59C4741[S], 7[O], 5[N], 32[C], 2[P],
VAL60O5441[S], 3[O], 7[N], 43[C],
VAL60CG19041[S], 9[O], 15[N], 64[C], 1[P],
VAL60C5941[S], 3[O], 7[N], 48[C],
VAL60CG29541[S], 12[O], 17[N], 63[C], 2[P],
VAL60CA7341[S], 7[O], 10[N], 54[C], 1[P],
VAL60CB9441[S], 11[O], 15[N], 65[C], 2[P],
VAL60N5741[S], 7[O], 6[N], 41[C], 2[P],
VAL61C2144[N], 17[C],
VAL61CA641[O], 5[C],
VAL61N3941[S], 1[O], 6[N], 31[C],
VAL61O3248[N], 24[C],
LEU62CB1142[N], 9[C],
LEU62CG242[C],
LEU62N1141[N], 10[C],
LEU62CA1244[N], 8[C],
LEU62CD2141[C],
LEU62CD11244[N], 8[C],
TYR72O2247[N], 15[C],
TYR72C2847[N], 21[C],
TYR72CB242[N],
TYR72N141[N],
TYR72CA1447[N], 7[C],
ALA73O4241[S], 9[N], 32[C],
ALA73C4541[S], 11[N], 33[C],
ALA73CA4641[S], 11[N], 34[C],
ALA73N3749[N], 28[C],
ALA73CB5741[S], 1[O], 11[N], 44[C],
MET74CA2245[N], 17[C],
MET74N4141[S], 10[N], 30[C],
MET74O2541[S], 2[N], 22[C],
MET74C3441[S], 5[N], 28[C],
LYS75CE5741[S], 13[O], 7[N], 33[C], 3[P],
LYS75C1241[N], 11[C],
LYS75CB5741[S], 7[O], 8[N], 39[C], 2[P],
LYS75NZ6041[S], 13[O], 8[N], 35[C], 3[P],
LYS75CG5341[S], 9[O], 7[N], 34[C], 2[P],
LYS75O444[C],
LYS75CD6241[S], 10[O], 8[N], 40[C], 3[P],
LYS75N4641[S], 2[O], 6[N], 37[C],
LYS75CA4741[S], 5[O], 4[N], 37[C],
VAL76CB242[C],
VAL76CA343[C],
VAL76N841[N], 7[C],
VAL76O741[O], 6[C],
VAL76C444[C],
ILE77C242[C],
ILE77CG1741[N], 6[C],
ILE77CA444[C],
ILE77CG2343[C],
ILE77N444[C],
ILE77CB444[C],
ILE77CD1841[O], 1[N], 6[C],
ASN78N242[C],
GLU94OE1841[O], 1[N], 6[C],
GLU94CB141[N],
GLU94CG241[N], 1[C],
GLU94CD941[O], 1[N], 7[C],
GLU94OE21441[S], 1[O], 1[N], 11[C],
LEU98CG141[C],
LEU98CD2242[C],
LEU98CD1241[N], 1[C],
LEU106C141[C],
LEU107CG4841[S], 12[N], 35[C],
LEU107CB4041[S], 10[N], 29[C],
LEU107C943[N], 6[C],
LEU107N843[N], 5[C],
LEU107CD26241[S], 3[O], 12[N], 46[C],
LEU107CA2146[N], 15[C],
LEU107O743[N], 4[C],
LEU107CD14541[S], 11[N], 33[C],
LYS108C743[N], 4[C],
LYS108N1044[N], 6[C],
LYS108O1144[N], 7[C],
LYS108CA442[N], 2[C],
TYR110CE1241[N], 1[C],
PHE121CG241[N], 1[C],
PHE121C141[C],
PHE121CE1241[N], 1[C],
PHE121O1143[N], 8[C],
PHE121CD1341[N], 2[C],
PHE121CB841[N], 7[C],
VAL122O342[N], 1[C],
VAL122C843[N], 5[C],
VAL122CA141[C],
MET123CA2648[N], 18[C],
MET123O2848[N], 20[C],
MET123C2948[N], 21[C],
MET123CG3841[S], 9[N], 28[C],
MET123CB4541[S], 11[N], 33[C],
MET123SD5641[S], 5[O], 12[N], 38[C],
MET123N1946[N], 13[C],
MET123CE5941[S], 6[O], 12[N], 39[C], 1[P],
ASP124CA2548[N], 17[C],
ASP124OD1642[C], 4[N],
ASP124C3449[N], 25[C],
ASP124N2648[N], 18[C],
ASP124O4441[S], 11[N], 32[C],
ASP124OD2443[N], 1[C],
ASP124CG1045[N], 5[C],
ASP124CB2147[N], 14[C],
TYR125CG3448[N], 26[C],
TYR125N3249[N], 23[C],
TYR125CD22448[N], 16[C],
TYR125O3148[N], 23[C],
TYR125C3449[N], 25[C],
TYR125CB3348[N], 25[C],
TYR125CE14249[N], 33[C],
TYR125CE22446[N], 18[C],
TYR125CZ2947[N], 22[C],
TYR125CD142410[N], 32[C],
TYR125CA35410[N], 25[C],
MET126N42411[N], 31[C],
MET126SD3441[S], 9[N], 24[C],
MET126C41410[N], 31[C],
MET126CB4841[S], 1[O], 11[N], 35[C],
MET126CA40410[N], 30[C],
MET126O5041[O], 11[N], 38[C],
MET126CG43411[N], 32[C],
MET126CE2841[S], 1[O], 7[N], 19[C],
PRO127C1545[N], 10[C],
PRO127CG844[N], 4[C],
PRO127CD1847[N], 11[C],
PRO127N3148[N], 23[C],
PRO127CA2045[N], 15[C],
PRO127CB1145[N], 6[C],
PRO127O842[N], 6[C],
GLY128C441[N], 3[C],
GLY128CA141[C],
GLY128N1344[N], 9[C],
GLY129O1641[O], 1[N], 14[C],
GLY129N2143[N], 18[C],
GLY129CA2441[O], 3[N], 20[C],
GLY129C2341[O], 3[N], 19[C],
ASP130CG4041[S], 4[O], 6[N], 29[C],
ASP130CA2042[O], 1[N], 17[C],
ASP130N2542[O], 3[N], 20[C],
ASP130OD24541[S], 4[O], 6[N], 34[C],
ASP130O441[N], 3[C],
ASP130OD15141[S], 4[O], 10[N], 36[C],
ASP130C741[O], 1[N], 5[C],
ASP130CB2742[O], 3[N], 22[C],
LEU131N541[O], 1[N], 3[C],
ASP132CA141[N],
ASP132OD1141[O],
ASP132OD2241[N], 1[C],
ASP132CG141[N],
ASP132CB341[N], 2[C],
ASP132N141[N],
LYS133CA141[C],
LYS133CG444[C],
LYS133NZ747[C],
LYS133CE646[C],
LYS133CB241[N], 1[C],
LYS133N241[N], 1[C],
LYS133CD747[C],
TYR169CZ443[O], 1[P],
TYR169CG141[O],
TYR169O141[O],
TYR169CD1141[O],
TYR169CE2443[O], 1[P],
TYR169CD2141[O],
TYR169CE1141[O],
ASP171CB543[O], 1[N], 1[P],
ASP171CG643[O], 2[N], 1[P],
ASP171CA443[O], 1[P],
ASP171O745[O], 1[N], 1[P],
ASP171OD21143[O], 3[N], 4[C], 1[P],
ASP171OD1844[O], 2[N], 2[P],
ASP171C443[O], 1[P],
ASP171N342[O], 1[P],
LEU172N342[O], 1[P],
LEU172CA242[O],
LEU172C242[O],
LYS173CA342[O], 1[P],
LYS173CE1747[O], 3[N], 4[C], 3[P],
LYS173O444[O],
LYS173CD1145[O], 2[N], 1[C], 3[P],
LYS173N342[O], 1[P],
LYS173CB544[O], 1[P],
LYS173CG745[O], 1[N], 1[P],
LYS173NZ1949[O], 3[N], 4[C], 3[P],
LYS173C242[O],
PRO174C843[O], 1[N], 4[C],
PRO174O842[O], 1[N], 5[C],
GLU175OE14841[S], 15[O], 5[N], 24[C], 3[P],
GLU175O7441[S], 12[O], 9[N], 50[C], 2[P],
GLU175CA3348[O], 5[N], 19[C], 1[P],
GLU175N1144[O], 1[N], 5[C], 1[P],
GLU175CB40412[O], 5[N], 21[C], 2[P],
GLU175CD47415[O], 6[N], 23[C], 3[P],
GLU175C5141[S], 11[O], 7[N], 30[C], 2[P],
GLU175CG4341[S], 13[O], 5[N], 21[C], 3[P],
GLU175OE237414[O], 5[N], 15[C], 3[P],
ASN176N4341[S], 11[O], 7[N], 22[C], 2[P],
ASN176CB4541[S], 13[O], 6[N], 22[C], 3[P],
ASN176CG4741[S], 13[O], 6[N], 24[C], 3[P],
ASN176CA5741[S], 12[O], 9[N], 33[C], 2[P],
ASN176OD14941[S], 12[O], 7[N], 26[C], 3[P],
ASN176O3941[S], 6[O], 4[N], 27[C], 1[P],
ASN176C3241[S], 8[O], 5[N], 17[C], 1[P],
ASN176ND246415[O], 7[N], 21[C], 3[P],
ILE177N1044[O], 1[N], 5[C],
ILE177C641[O], 1[N], 4[C],
ILE177O741[O], 1[N], 5[C],
ILE177CA441[O], 2[C], 1[N],
LEU178C541[O], 1[N], 3[C],
LEU178CB6141[S], 1[O], 13[N], 46[C],
LEU178CA4041[S], 1[O], 9[N], 29[C],
LEU178CG7541[S], 6[O], 14[N], 54[C],
LEU178CD17941[S], 6[O], 15[N], 57[C],
LEU178N1941[S], 1[O], 3[N], 14[C],
LEU178CD27841[S], 7[O], 14[N], 56[C],
LEU179C241[N], 1[C],
LEU179O1245[N], 7[C],
LEU179N541[N], 4[C],
ASP180CA141[N],
ALA186O2141[S], 1[O], 5[N], 14[C],
ALA186C341[N], 2[C],
ALA186CB1646[N], 10[C],
ALA186CA241[N], 1[C],
LEU187O2741[O], 4[N], 22[C],
LEU187C3041[S], 1[O], 5[N], 23[C],
ALA188CB8841[S], 12[O], 16[N], 56[C], 3[P],
ALA188N5541[S], 8[O], 7[N], 38[C], 1[P],
ALA188O6341[S], 12[O], 11[N], 36[C], 3[P],
ALA188CA7241[S], 11[O], 14[N], 44[C], 2[P],
ALA188C6341[S], 10[O], 10[N], 39[C], 3[P],
ASP189C2241[S], 4[O], 4[N], 13[C],
ASP189O1444[O], 2[N], 8[C],
ASP189CA4741[S], 10[O], 7[N], 26[C], 3[P],
ASP189N5741[S], 9[O], 10[N], 34[C], 3[P],
ASP189OD24041[S], 8[O], 7[N], 21[C], 3[P],
ASP189OD12441[S], 2[O], 4[N], 16[C], 1[P],
ASP189CG3341[S], 6[O], 6[N], 19[C], 1[P],
ASP189CB4041[S], 6[O], 7[N], 24[C], 2[P],
PHE190CG1342[O], 3[N], 8[C],
PHE190CD22346[O], 12[C], 4[N], 1[P],
PHE190CA641[O], 1[N], 4[C],
PHE190N1744[O], 2[N], 11[C],
PHE190CE22346[O], 11[C], 4[N], 2[P],
PHE190C341[N], 2[C],
PHE190CE11041[O], 1[N], 8[C],
PHE190CZ1445[O], 7[C], 2[N],
PHE190CB941[O], 2[N], 6[C],
PHE190CD1641[O], 1[N], 4[C],
GLY191N341[N], 2[C],
GLY191CA241[C], 1[N],
LEU192CD1944[O], 3[C], 1[N], 1[P],
LEU192CG442[O], 1[C], 1[N],
LEU192CB443[O], 1[N],
LEU192O141[O],
LYS194CB442[O], 1[N], 1[P],
LYS194CA141[O],
LYS194NZ543[O], 1[N], 1[P],
LYS194CE644[O], 1[N], 1[P],
LYS194CD845[O], 1[N], 2[P],
LYS194CG946[O], 1[N], 2[P],
ASP199OD2643[O], 1[N], 2[P],
ASP199CG242[O],
ASP199CB343[O],
LEU208CD2141[O],
LEU337CD2242[C],
PRO347O343[C],
PRO347C141[C],
SER348CA343[C],
SER348CB444[C],
SER348O141[C],
SER348C141[C],
SER348N141[C],
SER348OG741[N], 6[C],
THR349OG1441[N], 3[C],
THR349CB341[N], 2[C],
THR349N441[N], 3[C],
THR349CA141[C],
LYS352NZ1047[C], 3[N],
LYS352CE543[C], 2[N],
LYS352CB242[C],
LYS352CD543[C], 2[N],
LYS352CG242[C],
ASN353OD1141[C],
Total = 338



Download csv file of statistical distribution of contacts