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] : 3 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: CDM_A_3(1INI) / Model_55(1INI/A) = [7.8] Download1229.5919.36MRHLHHQTSQTKLWAVIPAAGSGSRFSKTELKQYQYIQDATVIEHTVKRLSQLPLTGYVLAIGKQDTFASTLSFQDKHKAHFCNGGVERVHSVLNALNYLSQIADEDDWVLVHDAARPCVTFECLNTLVKNAIETNQSAILAIPVRDTLKQVNQEQQIEKTVSRELLWQAQTPQIAKIGILKKAIETALKNNLTITDEASALESIGESVQVVMGRSDNIKITYPDDLELARLILQSQN
Complex: CTP_A_5(4ZDQ) / Model_2(4ZDQ/A) = [7.3] Download897.8314.87MRHLHHQTSQTKLWAVIPAAGSGSRFSKTELKQYQYIQDATVIEHTVKRLSQLPLTGYVLAIGKQDTFASTLSFQDKHKAHFCNGGVERVHSVLNALNYLSQIADEDDWVLVHDAARPCVTFECLNTLVKNAIETNQSAILAIPVRDTLKQVNQEQQIEKTVSRELLWQAQTPQIAKIGILKKAIETALKNNLTITDEASALESIGESVQVVMGRSDNIKITYPDDLELARLILQSQN
Complex: C5P_A_3(2XWM) / Model_15(2XWM/A) = [5.5] Download871.0314.32MRHLHHQTSQTKLWAVIPAAGSGSRFSKTELKQYQYIQDATVIEHTVKRLSQLPLTGYVLAIGKQDTFASTLSFQDKHKAHFCNGGVERVHSVLNALNYLSQIADEDDWVLVHDAARPCVTFECLNTLVKNAIETNQSAILAIPVRDTLKQVNQEQQIEKTVSRELLWQAQTPQIAKIGILKKAIETALKNNLTITDEASALESIGESVQVVMGRSDNIKITYPDDLELARLILQSQN
Consensus
[pKd Mean = 6.87]		-999
(s=163)		16
(s=2)		MRHLHHQTSQTKLWAVIPAAGSGSRFSKTELKQYQYIQDATVIEHTVKRLSQLPLTGYVLAIGKQDTFASTLSFQDKHKAHFCNGGVERVHSVLNALNYLSQIADEDDWVLVHDAARPCVTFECLNTLVKNAIETNQSAILAIPVRDTLKQVNQEQQIEKTVSRELLWQAQTPQIAKIGILKKAIETALKNNLTITDEASALESIGESVQVVMGRSDNIKITYPDDLELARLILQSQN



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]
ILE17C3235[N], 12[O], 15[C],
ILE17CA1636[C], 10[O],
ILE17O3235[N], 15[C], 12[O],
ILE17CB333[O],
ILE17N131[O],
ILE17CG222310[O], 12[C],
PRO18CG51316[O], 29[C], 6[N],
PRO18C51316[O], 27[C], 8[N],
PRO18CB5139[N], 27[C], 15[O],
PRO18CD4036[N], 21[C], 13[O],
PRO18O57327[C], 4[P], 20[O], 6[N],
PRO18CA5038[N], 27[C], 15[O],
PRO18N39321[C], 12[O], 6[N],
ALA19CB35317[C], 12[O], 6[N],
ALA19C5039[N], 26[C], 15[O],
ALA19N5139[N], 15[O], 27[C],
ALA19O4538[N], 24[C], 13[O],
ALA19CA5238[N], 27[C], 17[O],
ALA20O4839[N], 16[O], 1[P], 22[C],
ALA20CB4339[N], 13[O], 21[C],
ALA20CA49324[C], 1[P], 15[O], 9[N],
ALA20C54319[O], 1[P], 25[C], 9[N],
ALA20N55327[C], 1[P], 18[O], 9[N],
GLY21CA7039[N], 27[C], 5[P], 29[O],
GLY21N64327[C], 4[P], 24[O], 9[N],
GLY21O59322[O], 4[P], 24[C], 9[N],
GLY21C6839[N], 28[O], 5[P], 26[C],
SER22CA4139[N], 16[C], 4[P], 12[O],
SER22CB2238[C], 2[P], 9[O], 3[N],
SER22N6339[N], 24[C], 4[P], 26[O],
SER22OG2238[C], 3[P], 9[O], 2[N],
SER22C3031[N], 15[O], 4[P], 10[C],
SER22O2335[C], 3[P], 14[O], 1[N],
GLY23CA28316[O], 4[P], 8[C],
GLY23O937[O], 2[P],
GLY23C15312[O], 3[P],
GLY23N3733[N], 17[O], 4[P], 13[C],
SER24O534[O], 1[P],
SER24N14311[O], 3[P],
SER24CB937[O], 2[P],
SER24OG1038[O], 2[P],
SER24CA932[P], 7[O],
SER24C832[P], 6[O],
ARG25CA832[P], 6[O],
ARG25N1233[P], 9[O],
ARG25NE25319[O], 6[P],
ARG25C531[P], 4[O],
ARG25O433[O], 1[P],
ARG25CB1834[P], 14[O],
ARG25CD1734[P], 13[O],
ARG25CZ2833[C], 6[P], 19[O],
ARG25CG13310[O], 3[P],
PHE26CA431[P], 3[O],
PHE26C131[O],
PHE26CB735[O], 2[P],
PHE26CD11731[C], 4[P], 12[O],
PHE26CG1033[P], 7[O],
PHE26CE12334[C], 4[P], 15[O],
PHE26CE21037[O], 3[P],
PHE26CD2632[P], 4[O],
PHE26N832[P], 6[O],
PHE26CZ19313[O], 4[P], 2[C],
SER27N131[O],
LEU31CG434[O],
LEU31C232[O],
LEU31CD1434[O],
LEU31CD21636[O], 1[P], 7[C], 2[N],
LEU31CB434[O],
LEU31O131[O],
LEU31CA232[O],
LYS32CG39321[O], 5[P], 13[C],
LYS32C932[C], 7[O],
LYS32CA932[C], 7[O],
LYS32CB2332[P], 14[O], 7[C],
LYS32N1132[C], 1[P], 8[O],
LYS32CE5633[N], 27[O], 6[P], 20[C],
LYS32O232[O],
LYS32CD43313[C], 5[P], 25[O],
LYS32NZ6133[N], 22[C], 6[P], 30[O],
GLN33C333[O],
GLN33CG1437[O], 7[C],
GLN33CD32315[C], 1[P], 13[O], 3[N],
GLN33CB18310[C], 8[O],
GLN33NE23434[N], 16[C], 1[P], 13[O],
GLN33CA1336[C], 7[O],
GLN33OE13534[N], 14[O], 2[P], 15[C],
GLN33N1537[C], 8[O],
VAL42CG1431[C], 3[O],
ILE43CD1535[O],
ILE43CG1535[O],
THR46CG2232[O],
THR46CB232[O],
THR46OG1333[O],
LEU60C232[O],
LEU60CD1333[O],
ALA61CB1436[C], 3[O], 5[N],
ALA61N532[O], 2[C], 1[N],
ALA61C1335[C], 4[O], 4[N],
ALA61CA832[C], 3[O], 3[N],
ALA61O2434[N], 8[O], 12[C],
ILE62C933[N], 3[O], 3[C],
ILE62O833[C], 2[O], 3[N],
ILE62CA832[N], 2[C], 4[O],
ILE62CG2131[O],
ILE62N732[C], 3[O], 2[N],
ILE62CB232[O],
GLY63CA833[N], 3[C], 2[O],
GLY63N1033[C], 4[O], 3[N],
PHE74CB532[N], 1[O], 2[C],
PHE74N231[O], 1[C],
PHE74CD1131[O],
PHE74CG231[O], 1[C],
PHE74CA331[C], 1[O], 1[N],
PHE74C632[C], 2[O], 2[N],
PHE74CD2131[O],
PHE74O1132[N], 5[C], 4[O],
GLN75O331[N], 1[C], 1[O],
GLN75N331[N], 1[C], 1[O],
GLN75CA431[C], 2[O], 1[N],
GLN75C331[O], 1[C], 1[N],
GLN75CB131[O],
ASP76N531[O], 2[C], 2[N],
ASP76CG932[O], 4[C], 3[N],
ASP76OD21034[C], 3[O], 3[N],
ASP76CB532[N], 1[O], 2[C],
ASP76OD1933[N], 4[C], 2[O],
ASP76CA531[O], 2[C], 2[N],
LYS79NZ232[O],
LYS79CE131[O],
CYS83O231[N], 1[O],
ASN84C231[N], 1[O],
GLY85O1436[N], 3[O], 5[C],
GLY85C1733[O], 8[C], 6[N],
GLY85CA1733[O], 6[C], 8[N],
GLY85N1335[N], 3[O], 5[C],
GLY86C24312[C], 3[O], 9[N],
GLY86O2539[N], 13[C], 3[O],
GLY86N2339[N], 3[O], 11[C],
GLY86CA1836[N], 9[C], 3[O],
VAL87O24312[C], 3[O], 9[N],
VAL87CG1935[C], 4[N],
VAL87C2433[O], 12[C], 9[N],
VAL87CA16310[C], 6[N],
VAL87N1832[O], 10[C], 6[N],
VAL87CG2533[N], 2[C],
VAL87CB1135[C], 6[N],
GLU88N2433[O], 12[C], 9[N],
GLU88CA3238[O], 15[C], 9[N],
GLU88OE128310[C], 1[P], 8[O], 9[N],
GLU88CG1536[N], 9[C],
GLU88C37318[C], 10[O], 9[N],
GLU88CD17310[C], 7[N],
GLU88CB2332[O], 12[C], 9[N],
GLU88O33318[C], 6[O], 9[N],
GLU88OE21338[C], 5[N],
ARG89CB75330[O], 5[P], 31[C], 9[N],
ARG89CA6539[N], 23[O], 5[P], 28[C],
ARG89N58326[C], 4[P], 19[O], 9[N],
ARG89NE7336[N], 31[O], 4[P], 32[C],
ARG89CZ56328[C], 3[P], 22[O], 3[N],
ARG89C4339[N], 24[C], 10[O],
ARG89CD7739[N], 32[C], 5[P], 31[O],
ARG89CG7539[N], 31[C], 5[P], 30[O],
ARG89O4039[N], 22[C], 9[O],
VAL90C1636[N], 7[C], 3[O],
VAL90N3139[N], 15[C], 7[O],
VAL90CG1131[N],
VAL90O232[N],
VAL90CA2439[N], 4[O], 11[C],
HIS91ND1131[N],
HIS91O1336[N], 4[C], 3[O],
HIS91CB1235[C], 1[O], 6[N],
HIS91CA1532[O], 7[C], 6[N],
HIS91CG634[N], 2[C],
HIS91C1737[C], 3[O], 7[N],
HIS91CD2432[C], 2[N],
HIS91NE2131[N],
HIS91N20310[C], 3[O], 7[N],
SER92N2834[O], 15[C], 9[N],
SER92OG3739[N], 19[C], 9[O],
SER92CB3839[O], 20[C], 9[N],
SER92C2534[O], 12[C], 9[N],
SER92CA30315[C], 6[O], 9[N],
SER92O1334[N], 6[C], 3[O],
VAL93CA1034[N], 3[O], 3[C],
VAL93CB932[N], 3[C], 4[O],
VAL93N2639[N], 11[C], 6[O],
VAL93C131[O],
VAL93CG22536[O], 13[C], 6[N],
VAL112CB131[C],
VAL112C131[C],
VAL112CG1432[C], 2[O],
VAL112O131[C],
HIS113CD2131[O],
HIS113ND1131[O],
HIS113O25315[C], 10[O],
HIS113N231[C], 1[O],
HIS113CA834[O], 4[C],
HIS113C22315[C], 7[O],
ASP114N29318[C], 11[O],
ASP114CA4633[N], 21[O], 3[P], 19[C],
ASP114OD250325[O], 4[P], 20[C], 1[N],
ASP114CG5833[N], 23[C], 4[P], 28[O],
ASP114C3532[N], 16[O], 1[P], 16[C],
ASP114CB5133[N], 24[O], 4[P], 20[C],
ASP114OD16333[N], 26[C], 4[P], 30[O],
ASP114O26315[C], 11[O],
ALA115CA29313[O], 15[C], 1[N],
ALA115O18311[C], 7[O],
ALA115N41318[C], 1[P], 19[O], 3[N],
ALA115CB33314[O], 16[C], 3[N],
ALA115C31315[C], 16[O],
ALA116C28312[C], 3[P], 13[O],
ALA116O1839[C], 1[P], 8[O],
ALA116CA37318[O], 4[P], 15[C],
ALA116N3732[N], 3[P], 17[O], 15[C],
ALA116CB4632[N], 4[P], 25[O], 15[C],
ARG117CZ1637[O], 1[P], 8[C],
ARG117CB632[C], 4[O],
ARG117CA531[C], 4[O],
ARG117N1737[O], 10[C],
ARG117C131[O],
ARG117CD13310[C], 3[O],
ARG117NE23311[C], 2[P], 10[O],
ARG117CG22314[C], 8[O],
ILE140CG1131[C],
ILE140CG2131[C],
ILE140CB131[C],
ILE140CD1331[O], 2[C],
LEU141O231[C], 1[O],
TRP168O131[O],
GLN169CB231[C], 1[O],
GLN169CD231[O], 1[C],
GLN169NE2331[C], 2[O],
GLN169OE1131[O],
GLN169CA231[C], 1[O],
GLN169CG332[O], 1[C],
GLN169N131[O],
GLN169C432[O], 2[C],
GLN169O231[C], 1[O],
ALA170CA734[C], 3[O],
ALA170CB835[C], 3[O],
ALA170O935[C], 4[O],
ALA170N734[C], 3[O],
ALA170C835[C], 3[O],
GLN171N733[O], 4[C],
GLN171CB533[C], 2[O],
GLN171CG432[O], 2[C],
GLN171CA835[C], 3[O],
GLN171CD532[O], 3[C],
GLN171OE1632[O], 4[C],
GLN171O833[O], 5[C],
GLN171NE2533[C], 2[O],
GLN171C833[O], 5[C],
THR172N634[C], 2[O],
THR172O331[O], 2[C],
THR172CB832[O], 6[C],
THR172CG21736[O], 11[C],
THR172CA634[C], 2[O],
THR172C431[O], 3[C],
THR172OG115310[C], 5[O],
PRO173N131[O],
GLN174CB333[C],
GLN174CG532[O], 3[C],
GLN174CD733[O], 4[C],
GLN174OE1734[C], 3[O],
GLN174N131[C],
GLN174NE2835[C], 3[O],
ASN191ND2131[N],
ILE195C331[C], 2[O],
ILE195O733[C], 4[O],
THR196C1737[C], 1[P], 9[O],
THR196CG222310[C], 9[O], 2[P], 1[N],
THR196N935[C], 1[P], 3[O],
THR196O28315[O], 2[P], 11[C],
THR196OG11536[C], 1[P], 8[O],
THR196CB20310[O], 2[P], 8[C],
THR196CA18310[O], 1[P], 7[C],
ASP197OD1835[C], 3[O],
ASP197CB1135[C], 1[P], 5[O],
ASP197N1135[O], 1[P], 5[C],
ASP197CG934[O], 5[C],
ASP197C732[O], 5[C],
ASP197OD2833[O], 5[C],
ASP197CA1135[C], 5[O], 1[P],
ASP197O431[O], 3[C],
GLU198CG131[C],
GLU198CB131[C],
GLU198OE2733[O], 4[C],
GLU198CD431[O], 3[C],
GLU198CA131[C],
GLU198N531[O], 4[C],
GLU198OE1732[O], 5[C],
ALA199N232[C],
ALA199CB131[C],
SER200OG231[C], 1[O],
ASN218O131[O],
ILE219O131[O],
ILE219C131[O],
LYS220CG41322[O], 4[P], 15[C],
LYS220O531[P], 4[O],
LYS220NZ5131[N], 27[O], 5[P], 18[C],
LYS220N434[O],
LYS220CA1334[C], 2[P], 7[O],
LYS220CE49326[O], 5[P], 18[C],
LYS220CD49326[O], 5[P], 18[C],
LYS220CB37314[C], 4[P], 19[O],
LYS220C832[P], 5[O], 1[C],
ILE221CA431[P], 3[O],
ILE221N932[C], 5[O], 2[P],
ILE221C20314[O], 3[P], 3[C],
ILE221O36320[O], 5[P], 11[C],
ILE221CG2131[O],
ILE221CB333[O],
THR222CB2433[C], 16[O], 5[P],
THR222CG22934[C], 19[O], 6[P],
THR222C1239[O], 3[P],
THR222CA2233[C], 14[O], 5[P],
THR222N1433[P], 11[O],
THR222OG13136[C], 6[P], 19[O],
THR222O17312[O], 5[P],
TYR223N333[O],
TYR223CA131[O],
ASP226OD2131[O],
Total = 324



Download csv file of statistical distribution of contacts