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 :C7_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 C7_S1
Complex: LAD_B_2(1E1T) / Model_5(1E1T/A) = [8.6] Download823.95-5.21MTQQNAQSTSEPTISENDLIAQRHAKLKQIQDVAKETGKSPWPNTFKREHYAADLQEQFKDQSKEQIESAEHVYVKVAGRVMLNRGSFMVIQDMTGRIQLYVDRKGLPKDTLETIKGLDLGDIIAAEGYIGRSGKGDLYVHLEGFELLTKSLRPLPDKFHGLNDTEVKYRKRYLDLIVNEETRKTFEIRAKVVAGIRAFLTNERFMEVETPMMHVIPGGASARPFETHHNALDMPLFLRIAPELYLKRLVVGGFERVFEINRNFRNEGVSTRHNPEFTMIEFYQAYADYKDLMALTENMLEKLALDILGTTDVPYQGEVFSFKGPFKKISMFDAILENNPQFTPENVGDREFLAKFVREELKEEVKPGFGLGKLQTIVFEETVETKLRQPTFITEYPAETSPLARRNDDNPHITDRFEFFIGGRELANGFSELNDPIDQAERFQAQVAEKDAGDDEAMHYDAEFVEALEYGLPPTAGEGIGIDRLVMLFADAPSIRDVILFPHMRRKEG
Complex: ACP_A_3(1E22) / Model_6(1E22/A) = [7.1] Download1134.35-8.79MTQQNAQSTSEPTISENDLIAQRHAKLKQIQDVAKETGKSPWPNTFKREHYAADLQEQFKDQSKEQIESAEHVYVKVAGRVMLNRGSFMVIQDMTGRIQLYVDRKGLPKDTLETIKGLDLGDIIAAEGYIGRSGKGDLYVHLEGFELLTKSLRPLPDKFHGLNDTEVKYRKRYLDLIVNEETRKTFEIRAKVVAGIRAFLTNERFMEVETPMMHVIPGGASARPFETHHNALDMPLFLRIAPELYLKRLVVGGFERVFEINRNFRNEGVSTRHNPEFTMIEFYQAYADYKDLMALTENMLEKLALDILGTTDVPYQGEVFSFKGPFKKISMFDAILENNPQFTPENVGDREFLAKFVREELKEEVKPGFGLGKLQTIVFEETVETKLRQPTFITEYPAETSPLARRNDDNPHITDRFEFFIGGRELANGFSELNDPIDQAERFQAQVAEKDAGDDEAMHYDAEFVEALEYGLPPTAGEGIGIDRLVMLFADAPSIRDVILFPHMRRKEG
Complex: ATP_A_3(1E24) / Model_7(1E24/A) = [7.0] Download1169.71-9.10MTQQNAQSTSEPTISENDLIAQRHAKLKQIQDVAKETGKSPWPNTFKREHYAADLQEQFKDQSKEQIESAEHVYVKVAGRVMLNRGSFMVIQDMTGRIQLYVDRKGLPKDTLETIKGLDLGDIIAAEGYIGRSGKGDLYVHLEGFELLTKSLRPLPDKFHGLNDTEVKYRKRYLDLIVNEETRKTFEIRAKVVAGIRAFLTNERFMEVETPMMHVIPGGASARPFETHHNALDMPLFLRIAPELYLKRLVVGGFERVFEINRNFRNEGVSTRHNPEFTMIEFYQAYADYKDLMALTENMLEKLALDILGTTDVPYQGEVFSFKGPFKKISMFDAILENNPQFTPENVGDREFLAKFVREELKEEVKPGFGLGKLQTIVFEETVETKLRQPTFITEYPAETSPLARRNDDNPHITDRFEFFIGGRELANGFSELNDPIDQAERFQAQVAEKDAGDDEAMHYDAEFVEALEYGLPPTAGEGIGIDRLVMLFADAPSIRDVILFPHMRRKEG
Consensus
[pKd Mean = 7.57]		-1042
(s=155)		-7
(s=1)		MTQQNAQSTSEPTISENDLIAQRHAKLKQIQDVAKETGKSPWPNTFKREHYAADLQEQFKDQSKEQIESAEHVYVKVAGRVMLNRGSFMVIQDMTGRIQLYVDRKGLPKDTLETIKGLDLGDIIAAEGYIGRSGKGDLYVHLEGFELLTKSLRPLPDKFHGLNDTEVKYRKRYLDLIVNEETRKTFEIRAKVVAGIRAFLTNERFMEVETPMMHVIPGGASARPFETHHNALDMPLFLRIAPELYLKRLVVGGFERVFEINRNFRNEGVSTRHNPEFTMIEFYQAYADYKDLMALTENMLEKLALDILGTTDVPYQGEVFSFKGPFKKISMFDAILENNPQFTPENVGDREFLAKFVREELKEEVKPGFGLGKLQTIVFEETVETKLRQPTFITEYPAETSPLARRNDDNPHITDRFEFFIGGRELANGFSELNDPIDQAERFQAQVAEKDAGDDEAMHYDAEFVEALEYGLPPTAGEGIGIDRLVMLFADAPSIRDVILFPHMRRKEG



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]
GLY218C431[N], 2[C], 1[O],
GLY218O432[C], 1[N], 1[O],
GLY219CA1033[O], 2[N], 5[C],
GLY219N431[O], 2[C], 1[N],
GLY219O2539[C], 2[N], 11[O], 3[P],
GLY219C1836[C], 2[N], 2[P], 8[O],
ALA220CB3139[C], 1[N], 16[O], 5[P],
ALA220CA2638[C], 1[N], 3[P], 14[O],
ALA220C1731[N], 2[C], 3[P], 11[O],
ALA220N1731[N], 5[C], 3[P], 8[O],
ALA220O835[O], 2[C], 1[N],
SER221CB835[O], 3[P],
SER221O2632[N], 1[C], 5[P], 18[O],
SER221N2331[N], 2[C], 15[O], 5[P],
SER221C1335[P], 8[O],
SER221CA1133[P], 7[O], 1[C],
SER221OG736[O], 1[P],
ALA222CA535[O],
ALA222N535[O],
ALA222CB2134[N], 3[C], 5[P], 9[O],
ILE240C1232[C], 1[N], 1[P], 8[O],
ILE240CD1434[O],
ILE240CB534[O], 1[C],
ILE240N131[O],
ILE240CG1531[N], 1[C], 3[O],
ILE240CA332[O], 1[C],
ILE240O3633[P], 14[O], 13[C], 6[N],
ALA241N731[N], 2[C], 4[O],
ALA241C531[O], 1[N], 3[C],
ALA241CB2031[N], 8[C], 3[P], 8[O],
ALA241O432[C], 1[N], 1[O],
ALA241CA1231[P], 5[O], 1[N], 5[C],
PRO242C531[O], 1[N], 3[C],
PRO242O131[N],
PRO242CG634[C], 1[N], 1[O],
PRO242CB131[N],
PRO242CD731[N], 4[C], 2[O],
PRO242CA231[O], 1[N],
PRO242N631[O], 1[N], 4[C],
GLU243CA931[O], 2[N], 6[C],
GLU243C732[N], 5[C],
GLU243CD1036[C], 2[N], 2[O],
GLU243OE21036[C], 2[N], 2[O],
GLU243N932[N], 6[C], 1[O],
GLU243OE11233[O], 1[P], 6[C], 2[N],
GLU243CG931[O], 6[C], 2[N],
GLU243O432[N], 2[C],
GLU243CB1032[O], 6[C], 2[N],
LEU244CD2232[N],
LEU244CG131[N],
LEU244N232[N],
LEU244CA131[N],
LEU246CD1231[N], 1[C],
LYS247CG231[C], 1[N],
LYS247CB131[N],
LYS247NZ533[C], 2[N],
LYS247CE532[N], 3[C],
LYS247CD231[C], 1[N],
ASN263ND22034[N], 9[C], 1[P], 6[O],
ASN263CB41313[N], 21[C], 7[O],
ASN263O24313[C], 11[N],
ASN263OD11735[O], 1[P], 3[N], 8[C],
ASN263CG2437[O], 5[N], 12[C],
ASN263C1337[N], 6[C],
PHE264N333[N],
PHE264O131[N],
PHE264CA431[C], 3[N],
PHE264C1034[C], 6[N],
ARG265CA1538[N], 7[C],
ARG265N1536[C], 9[N],
ARG265CZ79333[C], 16[N], 25[O], 5[P],
ARG265CB30313[C], 12[N], 5[O],
ARG265NE75333[C], 16[N], 5[P], 21[O],
ARG265CG4434[P], 13[O], 14[C], 13[N],
ARG265CD7235[P], 22[O], 15[N], 30[C],
ARG265C1036[N], 4[C],
ARG265O1536[C], 9[N],
ASN266N333[N],
ASN266C232[N],
GLU267CD4338[O], 4[P], 16[C], 15[N],
GLU267OE140310[O], 5[P], 12[N], 13[C],
GLU267CA333[N],
GLU267CG2734[O], 9[N], 14[C],
GLU267N333[N],
GLU267CB1537[N], 6[C], 2[O],
GLU267O633[C], 3[N],
GLU267C333[N],
GLU267OE259319[O], 6[P], 19[C], 15[N],
GLY268N333[N],
GLY268C532[C], 3[N],
GLY268CA333[N],
GLY268O1136[N], 5[C],
VAL269CA434[N],
VAL269N333[N],
VAL269C333[N],
SER270CA333[N],
SER270N933[C], 6[N],
SER270C333[N],
SER270O1034[C], 6[N],
SER270OG2034[O], 1[P], 9[C], 6[N],
SER270CB933[C], 6[N],
THR271O633[N], 3[C],
THR271C633[N], 3[C],
ARG272CD3939[O], 2[P], 11[N], 17[C],
ARG272O55325[C], 15[N], 2[P], 13[O],
ARG272CZ1032[P], 7[O], 1[C],
ARG272C45322[C], 15[N], 6[O], 2[P],
ARG272N1839[N], 7[C], 2[O],
ARG272NE2131[N], 7[C], 4[P], 9[O],
ARG272CB3732[P], 6[O], 14[N], 15[C],
ARG272CA3134[O], 1[P], 12[C], 14[N],
ARG272CG41317[C], 15[N], 2[P], 7[O],
HIS273N36315[N], 15[C], 4[O], 2[P],
HIS273ND14439[O], 4[P], 15[N], 16[C],
HIS273C30315[C], 15[N],
HIS273CG48320[C], 15[N], 4[P], 9[O],
HIS273O24312[C], 12[N],
HIS273CD26234[P], 18[O], 25[C], 15[N],
HIS273CB38316[C], 15[N], 5[O], 2[P],
HIS273CE150315[N], 18[C], 4[P], 13[O],
HIS273NE26034[P], 16[O], 25[C], 15[N],
HIS273CA41319[C], 15[N], 5[O], 2[P],
ASN274CG1438[N], 6[C],
ASN274O31315[N], 16[C],
ASN274ND21236[N], 6[C],
ASN274C28314[C], 14[N],
ASN274OD11236[N], 6[C],
ASN274CA24312[N], 12[C],
ASN274N30315[N], 15[C],
ASN274CB2139[N], 12[C],
PRO275CA1839[C], 9[N],
PRO275CD1236[N], 6[C],
PRO275O21312[C], 9[N],
PRO275N23312[N], 11[C],
PRO275CG936[N], 3[C],
PRO275CB933[C], 6[N],
PRO275C23312[C], 11[N],
GLU276CA1839[C], 9[N],
GLU276O21312[C], 9[N],
GLU276N19310[C], 9[N],
GLU276C24312[C], 12[N],
PHE277C36315[N], 18[C], 3[O],
PHE277CB4436[O], 15[N], 23[C],
PHE277CD26433[P], 16[O], 30[C], 15[N],
PHE277CE276332[C], 15[N], 24[O], 5[P],
PHE277CA3633[O], 15[N], 18[C],
PHE277CG56330[C], 15[N], 11[O],
PHE277N30315[N], 15[C],
PHE277O3333[O], 14[N], 16[C],
PHE277CD156311[O], 15[N], 30[C],
PHE277CE16935[P], 18[O], 31[C], 15[N],
PHE277CZ77332[C], 15[N], 25[O], 5[P],
THR278O43328[C], 9[N], 6[O],
THR278N2739[N], 15[C], 3[O],
THR278CA1837[N], 9[C], 2[O],
THR278CB331[C], 2[N],
THR278C3136[O], 16[C], 9[N],
MET279CB5431[P], 14[O], 30[C], 9[N],
MET279C1134[O], 7[C],
MET279N2334[O], 6[N], 13[C],
MET279CE5837[N], 26[C], 3[P], 22[O],
MET279CA3436[N], 19[C], 9[O],
MET279CG5932[P], 19[O], 29[C], 9[N],
MET279SD6433[P], 22[O], 10[N], 29[C],
MET279O131[O],
ILE280CA232[C],
ILE280N1037[C], 3[O],
ILE280C535[C],
ILE280O1936[O], 1[N], 12[C],
GLU281OE11132[O], 2[N], 7[C],
GLU281CB1032[N], 7[C], 1[O],
GLU281CD18310[C], 2[N], 5[O], 1[P],
GLU281CA932[N], 6[C], 1[O],
GLU281CG1932[N], 11[C], 5[O], 1[P],
GLU281O131[C],
GLU281C531[N], 4[C],
GLU281OE225310[O], 2[P], 2[N], 11[C],
GLU281N431[N], 3[C],
PHE282CD2333[C],
PHE282CE1131[C],
PHE282CZ232[C],
PHE282CE2434[C],
PHE282CA332[C], 1[N],
PHE282C431[N], 3[C],
PHE282CG232[C],
PHE282CD1131[C],
PHE282O534[C], 1[N],
PHE282N534[C], 1[N],
TYR283CZ732[N], 5[C],
TYR283CB231[C], 1[N],
TYR283CE1732[N], 5[C],
TYR283CA231[C], 1[N],
TYR283N231[C], 1[N],
TYR283CE2735[C], 2[N],
TYR283CD2531[N], 4[C],
TYR283CG431[N], 3[C],
TYR283CD1632[N], 4[C],
LEU292CD2131[C],
LEU292CD1433[C], 1[N],
LEU292CG131[C],
PHE379CE2131[O],
GLU380CB431[P], 3[O],
GLU380CG932[P], 7[O],
GLU380OE11138[O], 3[P],
GLU380CA232[O],
GLU380OE21631[C], 4[P], 11[O],
GLU380O131[O],
GLU380CD1431[C], 3[P], 10[O],
GLU384OE11339[O], 3[P], 1[C],
GLU384CD1431[C], 9[O], 4[P],
GLU384CG735[O], 2[P],
GLU384OE221315[O], 4[P], 2[C],
GLU384CB333[O],
TYR396CE2333[O],
TYR396CZ333[O],
LEU403C331[N], 2[C],
LEU403N131[N],
LEU403CD1932[N], 6[C], 1[O],
LEU403CA331[N], 2[C],
LEU403CG533[C], 2[N],
LEU403CB632[N], 4[C],
LEU403CD2131[N],
LEU403O332[C], 1[N],
ALA404CB331[N], 2[C],
ALA404N331[N], 2[C],
ALA404CA332[C], 1[N],
ARG416CZ1634[C], 9[O], 3[P],
ARG416CD331[N], 2[C],
ARG416NE1435[O], 2[P], 1[N], 6[C],
ARG416CB232[C],
ARG416CG332[C], 1[N],
PHE417O634[O], 2[C],
GLU418CD41312[C], 7[P], 22[O],
GLU418CB1338[O], 1[P], 4[C],
GLU418CA636[O],
GLU418OE13436[C], 21[O], 7[P],
GLU418C333[O],
GLU418OE252317[C], 7[P], 28[O],
GLU418CG2636[C], 15[O], 5[P],
PHE419CA333[O],
PHE419CG333[O],
PHE419CE2535[O],
PHE419CD1434[O],
PHE419C535[O],
PHE419O1236[O], 6[C],
PHE419N333[O],
PHE419CE1636[O],
PHE419CZ636[O],
PHE420CE1131[O],
PHE420CE21331[C], 10[O], 2[P],
PHE420CG131[O],
PHE420CZ1031[P], 9[O],
PHE420CD2937[O], 2[P],
GLY423O232[O],
GLY423C131[O],
ARG424C2032[P], 11[O], 7[C],
ARG424CB1136[O], 2[P], 3[C],
ARG424CD232[O],
ARG424CA1032[P], 8[O],
ARG424O1339[O], 4[C],
ARG424NE131[O],
ARG424N232[O],
ARG424CG232[O],
GLU425N30311[C], 4[P], 15[O],
GLU425OE165332[O], 7[P], 6[N], 20[C],
GLU425CA45314[C], 3[N], 23[O], 5[P],
GLU425OE27337[P], 33[O], 27[C], 6[N],
GLU425CG6137[P], 32[O], 19[C], 3[N],
GLU425CD68323[C], 6[N], 32[O], 7[P],
GLU425C5835[P], 25[O], 6[N], 22[C],
GLU425CB6134[N], 22[C], 28[O], 7[P],
GLU425O69328[C], 9[N], 6[P], 26[O],
LEU426C4533[P], 17[O], 6[N], 19[C],
LEU426O49322[C], 6[N], 18[O], 3[P],
LEU426CG18312[C], 6[O],
LEU426N41320[O], 2[P], 3[N], 16[C],
LEU426CA35316[C], 6[N], 13[O],
LEU426CB1836[O], 12[C],
LEU426CD119312[C], 7[O],
LEU426CD2333[O],
ALA427N3933[N], 15[C], 18[O], 3[P],
ALA427CA39318[C], 1[N], 3[P], 17[O],
ALA427CB29314[O], 15[C],
ALA427O41317[C], 4[P], 20[O],
ALA427C44321[O], 3[P], 20[C],
ASN428CG44316[C], 2[N], 5[P], 21[O],
ASN428O33315[C], 2[N], 13[O], 3[P],
ASN428CB5435[P], 25[O], 2[N], 22[C],
ASN428OD13833[P], 18[O], 2[N], 15[C],
ASN428N49321[C], 1[N], 3[P], 24[O],
ASN428ND24732[N], 17[C], 23[O], 5[P],
ASN428CA4732[N], 18[C], 3[P], 24[O],
ASN428C32312[O], 3[P], 2[N], 15[C],
GLY429O531[N], 4[C],
GLY429CA932[N], 6[C], 1[O],
GLY429N1939[C], 2[N], 1[P], 7[O],
GLY429C631[N], 5[C],
PHE430CA431[N], 3[C],
PHE430CB433[C], 1[N],
PHE430CE21334[O], 1[P], 2[N], 6[C],
PHE430O431[N], 3[C],
PHE430CD1735[C], 2[N],
PHE430N631[N], 5[C],
PHE430CD2931[O], 2[N], 6[C],
PHE430CZ1032[O], 2[N], 6[C],
PHE430C433[C], 1[N],
PHE430CG732[N], 5[C],
PHE430CE1836[C], 2[N],
SER431O231[N], 1[C],
SER431CA231[N], 1[C],
SER431N331[N], 2[C],
SER431C231[C], 1[N],
GLU432C131[N],
GLU432CB231[C], 1[N],
GLU432N231[N], 1[C],
GLU432CG431[N], 3[C],
GLU432CD634[C], 2[N],
GLU432CA231[C], 1[N],
GLU432OE2732[N], 5[C],
GLU432OE1732[N], 5[C],
LEU433N131[N],
GLU456OE2232[O],
GLU456OE1232[O],
GLU456CD232[O],
MET458CE431[O], 2[C], 1[N],
THR475CG2131[N],
THR475O131[N],
THR475C131[N],
ALA476CA231[N], 1[C],
ALA476C431[N], 3[C],
ALA476O231[C], 1[N],
ALA476N231[N], 1[C],
ALA476CB131[C],
GLY477C732[N], 5[C],
GLY477CA534[C], 1[N],
GLY477N431[N], 3[C],
GLY477O732[N], 5[C],
GLU478C1432[O], 2[N], 10[C],
GLU478CA931[O], 6[C], 2[N],
GLU478N732[N], 5[C],
GLU478OE22131[N], 14[C], 6[O],
GLU478O1137[C], 2[N], 2[O],
GLU478CD731[O], 1[N], 5[C],
GLU478OE1534[C], 1[N],
GLU478CB531[N], 4[C],
GLU478CG534[C], 1[N],
GLY479CA4332[P], 18[O], 2[N], 21[C],
GLY479N3032[N], 14[C], 13[O], 1[P],
GLY479O4532[N], 21[C], 19[O], 3[P],
GLY479C44321[C], 2[N], 3[P], 18[O],
ILE480O3836[N], 20[C], 12[O],
ILE480CA36314[O], 1[P], 18[C], 3[N],
ILE480N40321[C], 2[N], 16[O], 1[P],
ILE480CB24315[C], 9[O],
ILE480CG11237[O], 5[C],
ILE480CG22239[O], 13[C],
ILE480C43322[C], 6[N], 14[O], 1[P],
GLY481CA57312[N], 30[C], 1[P], 14[O],
GLY481O34319[C], 6[N], 9[O],
GLY481C4538[N], 27[C], 10[O],
GLY481N54328[C], 7[N], 17[O], 2[P],
ILE482C1334[O], 3[N], 6[C],
ILE482O432[N], 2[O],
ILE482N3539[O], 6[N], 20[C],
ILE482CA1936[O], 10[C], 3[N],
ASP483OD11136[N], 5[C],
ASP483CG24315[C], 9[N],
ASP483OD24136[O], 14[N], 21[C],
ASP483CA1836[N], 9[C], 3[O],
ASP483CB2739[N], 15[C], 3[O],
ASP483O633[N], 3[C],
ASP483N2635[O], 12[C], 9[N],
ASP483C1833[O], 9[C], 6[N],
ARG484CD6433[P], 17[O], 29[C], 15[N],
ARG484N2939[N], 14[C], 6[O],
ARG484CA2433[O], 9[N], 12[C],
ARG484CG57315[N], 28[C], 12[O], 2[P],
ARG484CZ79331[C], 15[N], 6[P], 27[O],
ARG484C1236[C], 3[N], 3[O],
ARG484O333[O],
ARG484NE69321[O], 4[P], 29[C], 15[N],
ARG484CB47311[O], 27[C], 9[N],
LEU485CA333[O],
LEU485N1033[O], 3[N], 4[C],
LEU485CB333[O],
MET487SD532[N], 3[C],
ILE495CD139321[C], 15[N], 3[O],
ILE495CB1738[N], 9[C],
ILE495CG21539[N], 6[C],
ILE495CG12139[N], 12[C],
ILE495CA633[C], 3[N],
ILE499CG1633[N], 3[C],
ILE499CD11236[C], 6[N],
Total = 393



Download csv file of statistical distribution of contacts