Binding Site Information :
Doc...
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] : 5 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: PPE_D_4(1WKH) / Model_31(1WKH/B) = [6.8] Download1205.486.28MTDITLAPVQPDQPTHLMATYGRQAISFVRGRGAYLYTQDGTEYLDALTGIAVCGLGHTHPTIAEAIAEQAATLVHTSNLFEIPWQTAAAQKLAEVSGMEEIFFSNSGAESNEGAIKIARKFGTQQGISLPKIIVAEQSFHGRTLATLSATGNKKVQDGFAPLVEGFIRVPFGDIEAIQEAALQHPDIVAILIEPIQGEGGINTAPQGFSYLEEVRQICNQHNWLMMLDEIQTGNGRTGKYFAYQHTNIIPDVLTTAKGLGNGFPVGAVMTQGKAVGLLGPGSHGSTYGGTVLGSRVVYTVIDTIQKENAVENAAVVGNYIVDQLRAQLSDKNVQVRGFGMMIGIQLPKDCAELVAIARDEYKLIINVTAGSVVRLLPPINMTQAQADILLECLVALITNYL
Complex: PXG_B_6(4JEV) / Model_102(4JEV/B) = [6.1] Download1224.9112.15MTDITLAPVQPDQPTHLMATYGRQAISFVRGRGAYLYTQDGTEYLDALTGIAVCGLGHTHPTIAEAIAEQAATLVHTSNLFEIPWQTAAAQKLAEVSGMEEIFFSNSGAESNEGAIKIARKFGTQQGISLPKIIVAEQSFHGRTLATLSATGNKKVQDGFAPLVEGFIRVPFGDIEAIQEAALQHPDIVAILIEPIQGEGGINTAPQGFSYLEEVRQICNQHNWLMMLDEIQTGNGRTGKYFAYQHTNIIPDVLTTAKGLGNGFPVGAVMTQGKAVGLLGPGSHGSTYGGTVLGSRVVYTVIDTIQKENAVENAAVVGNYIVDQLRAQLSDKNVQVRGFGMMIGIQLPKDCAELVAIARDEYKLIINVTAGSVVRLLPPINMTQAQADILLECLVALITNYL
Complex: POI_C_3(1WKG) / Model_10(1WKG/A) = [6.1] Download1250.637.04MTDITLAPVQPDQPTHLMATYGRQAISFVRGRGAYLYTQDGTEYLDALTGIAVCGLGHTHPTIAEAIAEQAATLVHTSNLFEIPWQTAAAQKLAEVSGMEEIFFSNSGAESNEGAIKIARKFGTQQGISLPKIIVAEQSFHGRTLATLSATGNKKVQDGFAPLVEGFIRVPFGDIEAIQEAALQHPDIVAILIEPIQGEGGINTAPQGFSYLEEVRQICNQHNWLMMLDEIQTGNGRTGKYFAYQHTNIIPDVLTTAKGLGNGFPVGAVMTQGKAVGLLGPGSHGSTYGGTVLGSRVVYTVIDTIQKENAVENAAVVGNYIVDQLRAQLSDKNVQVRGFGMMIGIQLPKDCAELVAIARDEYKLIINVTAGSVVRLLPPINMTQAQADILLECLVALITNYL
Complex: PLP_A_3(2PB2) / Model_16(2PB2/A) = [4.4] Download879.349.74MTDITLAPVQPDQPTHLMATYGRQAISFVRGRGAYLYTQDGTEYLDALTGIAVCGLGHTHPTIAEAIAEQAATLVHTSNLFEIPWQTAAAQKLAEVSGMEEIFFSNSGAESNEGAIKIARKFGTQQGISLPKIIVAEQSFHGRTLATLSATGNKKVQDGFAPLVEGFIRVPFGDIEAIQEAALQHPDIVAILIEPIQGEGGINTAPQGFSYLEEVRQICNQHNWLMMLDEIQTGNGRTGKYFAYQHTNIIPDVLTTAKGLGNGFPVGAVMTQGKAVGLLGPGSHGSTYGGTVLGSRVVYTVIDTIQKENAVENAAVVGNYIVDQLRAQLSDKNVQVRGFGMMIGIQLPKDCAELVAIARDEYKLIINVTAGSVVRLLPPINMTQAQADILLECLVALITNYL
Complex: P00_A_13(4JEZ) / Model_18(4JEZ/A) = [3.5] Download949.128.92MTDITLAPVQPDQPTHLMATYGRQAISFVRGRGAYLYTQDGTEYLDALTGIAVCGLGHTHPTIAEAIAEQAATLVHTSNLFEIPWQTAAAQKLAEVSGMEEIFFSNSGAESNEGAIKIARKFGTQQGISLPKIIVAEQSFHGRTLATLSATGNKKVQDGFAPLVEGFIRVPFGDIEAIQEAALQHPDIVAILIEPIQGEGGINTAPQGFSYLEEVRQICNQHNWLMMLDEIQTGNGRTGKYFAYQHTNIIPDVLTTAKGLGNGFPVGAVMTQGKAVGLLGPGSHGSTYGGTVLGSRVVYTVIDTIQKENAVENAAVVGNYIVDQLRAQLSDKNVQVRGFGMMIGIQLPKDCAELVAIARDEYKLIINVTAGSVVRLLPPINMTQAQADILLECLVALITNYL
Consensus
[pKd Mean = 5.38]		-1101
(s=155)		8
(s=2)		MTDITLAPVQPDQPTHLMATYGRQAISFVRGRGAYLYTQDGTEYLDALTGIAVCGLGHTHPTIAEAIAEQAATLVHTSNLFEIPWQTAAAQKLAEVSGMEEIFFSNSGAESNEGAIKIARKFGTQQGISLPKIIVAEQSFHGRTLATLSATGNKKVQDGFAPLVEGFIRVPFGDIEAIQEAALQHPDIVAILIEPIQGEGGINTAPQGFSYLEEVRQICNQHNWLMMLDEIQTGNGRTGKYFAYQHTNIIPDVLTTAKGLGNGFPVGAVMTQGKAVGLLGPGSHGSTYGGTVLGSRVVYTVIDTIQKENAVENAAVVGNYIVDQLRAQLSDKNVQVRGFGMMIGIQLPKDCAELVAIARDEYKLIINVTAGSVVRLLPPINMTQAQADILLECLVALITNYL



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]
TYR21CE11153[O], 7[C], 1[N],
TYR21CE21351[N], 7[C], 5[O],
TYR21N351[O], 2[C],
TYR21CG954[C], 4[O], 1[N],
TYR21CD21155[O], 5[C], 1[N],
TYR21CB452[C], 1[O], 1[N],
TYR21CZ1251[N], 6[C], 5[O],
TYR21C151[C],
TYR21CA352[C], 1[O],
TYR21CD1553[C], 1[O], 1[N],
GLY22N252[C],
GLY22O151[C],
GLY22C151[C],
GLY22CA151[C],
LEU48CD1252[O],
GLY50C1251[N], 9[C], 2[O],
GLY50O2252[N], 16[C], 4[O],
ILE51CG14656[N], 28[C], 12[O],
ILE51CD156530[C], 18[O], 6[N], 2[P],
ILE51CG26952[P], 6[N], 41[C], 20[O],
ILE51O52533[C], 14[O], 5[N],
ILE51C3354[N], 10[O], 19[C],
ILE51N1651[N], 11[C], 4[O],
ILE51CB54531[C], 17[O], 6[N],
ILE51CA3655[N], 8[O], 23[C],
ALA52CB2053[N], 8[O], 9[C],
ALA52CA251[O], 1[C],
ALA52N1254[O], 7[C], 1[N],
VAL53CB151[O],
VAL53CG1252[O],
VAL53CG22352[P], 3[N], 11[O], 7[C],
SER105OG151[O],
ASN106C19514[O], 5[P],
ASN106CA656[O],
ASN106O2255[P], 17[O],
ASN106CB252[O],
SER107CB35510[C], 20[O], 5[P],
SER107N2755[P], 2[C], 20[O],
SER107C50520[O], 24[C], 5[P], 1[N],
SER107CA35520[O], 10[C], 5[P],
SER107O4055[P], 15[C], 20[O],
SER107OG35510[C], 20[O], 5[P],
GLY108N6755[P], 7[N], 20[O], 35[C],
GLY108C74523[O], 39[C], 5[P], 7[N],
GLY108CA7959[N], 5[P], 40[C], 25[O],
GLY108O7055[P], 6[N], 39[C], 20[O],
ALA109N7055[P], 9[N], 20[O], 36[C],
ALA109CB5756[N], 5[P], 21[O], 25[C],
ALA109C4555[P], 5[N], 15[C], 20[O],
ALA109O3954[N], 5[P], 15[C], 15[O],
ALA109CA6656[N], 5[P], 20[O], 35[C],
GLU110N4055[P], 15[C], 20[O],
GLU110C858[O],
GLU110CD555[O],
GLU110CB1555[P], 10[O],
GLU110CG1058[O], 2[P],
GLU110OE1353[O],
GLU110CA2555[P], 5[C], 15[O],
SER111N3055[P], 15[O], 10[C],
SER111CB26515[O], 8[C], 2[N], 1[P],
SER111CA655[O], 1[C],
SER111C555[C],
SER111OG1851[P], 15[O], 2[C],
ASN112CA1851[O], 12[C], 5[N],
ASN112CG5055[N], 2[P], 8[O], 35[C],
ASN112N3055[N], 10[O], 15[C],
ASN112C252[C],
ASN112OD14757[O], 33[C], 6[N], 1[P],
ASN112CB3755[N], 24[C], 8[O],
ASN112ND264539[C], 16[O], 4[P], 5[N],
SER139CA757[C],
SER139CB555[C],
SER139C2355[N], 17[C], 1[O],
SER139OG351[N], 2[C],
SER139O856[C], 2[N],
PHE140O67545[C], 13[O], 9[N],
PHE140CG97561[C], 26[O], 10[N],
PHE140CD199526[O], 61[C], 1[P], 11[N],
PHE140C6759[N], 13[O], 45[C],
PHE140CZ114536[O], 62[C], 11[N], 5[P],
PHE140CB80513[O], 58[C], 9[N],
PHE140CE2114536[O], 62[C], 11[N], 5[P],
PHE140CE110855[P], 11[N], 31[O], 61[C],
PHE140CA6359[N], 46[C], 8[O],
PHE140N4458[N], 6[O], 30[C],
PHE140CD2109511[N], 4[P], 61[C], 33[O],
HIS141CD221516[C], 5[N],
HIS141CB4955[N], 8[O], 36[C],
HIS141CG41535[C], 1[O], 5[N],
HIS141N6159[N], 10[O], 42[C],
HIS141C8255[P], 9[N], 26[O], 42[C],
HIS141NE22055[N], 15[C],
HIS141ND139531[C], 3[O], 5[N],
HIS141CE126521[C], 5[N],
HIS141CA6955[P], 9[N], 41[C], 14[O],
HIS141O8055[P], 9[N], 25[O], 41[C],
GLY142O6655[P], 7[N], 18[O], 36[C],
GLY142C8255[P], 9[N], 23[O], 45[C],
GLY142N93551[C], 28[O], 9[N], 5[P],
GLY142CA9959[N], 5[P], 56[C], 29[O],
ARG143NE5651[P], 6[N], 18[O], 31[C],
ARG143CZ48527[C], 15[O], 4[N], 2[P],
ARG143CB43516[C], 20[O], 2[N], 5[P],
ARG143CA4155[P], 1[N], 15[C], 20[O],
ARG143C1357[O], 6[C],
ARG143CG70523[O], 36[C], 6[N], 5[P],
ARG143O252[O],
ARG143N70533[C], 23[O], 5[P], 9[N],
ARG143CD4754[N], 2[P], 23[C], 18[O],
THR144CA252[O],
THR144N1452[P], 7[O], 5[C],
THR144CG2555[O],
THR144CB252[O],
THR144OG1553[O], 2[C],
THR147O555[C],
THR147CB2757[O], 15[C], 5[N],
THR147OG131510[O], 15[C], 2[P], 4[N],
THR147CA454[C],
THR147CG22454[N], 14[C], 6[O],
LEU148CD1151[O],
THR151OG12855[N], 23[C],
VAL156CB151[O],
VAL156CG1351[C], 2[O],
VAL156CG2352[O], 1[C],
LEU192CD2251[N], 1[C],
LEU192CD1151[N],
LEU192CG151[N],
ILE193O651[N], 5[C],
ILE193C555[C],
GLU194N1058[C], 2[N],
GLU194CG4055[O], 30[C], 5[N],
GLU194OE14157[N], 6[O], 28[C],
GLU194C555[C],
GLU194O454[C],
GLU194CA1555[N], 10[C],
GLU194OE24857[O], 35[C], 6[N],
GLU194CB2555[O], 15[C], 5[N],
GLU194CD4356[N], 6[O], 31[C],
PRO195CD555[C],
PRO195N555[C],
ILE196N252[C],
ILE196O1855[O], 13[C],
ILE196C555[C],
GLN197CB555[C],
GLN197N555[C],
GLN197O653[C], 3[O],
GLN197C1657[O], 9[C],
GLN197CG454[C],
GLN197CA1057[C], 3[O],
GLY198C34522[C], 9[O], 3[N],
GLY198O1751[N], 9[O], 7[C],
GLY198CA3559[O], 24[C], 2[N],
GLY198N3154[N], 19[C], 8[O],
GLU199CD69546[C], 16[O], 7[N],
GLU199CG78516[O], 53[C], 9[N],
GLU199N49510[O], 35[C], 4[N],
GLU199C1452[N], 8[O], 4[C],
GLU199OE26657[N], 42[C], 17[O],
GLU199O652[C], 4[O],
GLU199OE16557[N], 42[C], 16[O],
GLU199CA4753[N], 11[O], 33[C],
GLU199CB6456[N], 12[O], 46[C],
GLY200CA151[O],
GLY200N1057[O], 3[C],
GLY201N151[O],
ILE202CD1252[O],
LEU228C454[C],
ASP229OD25858[N], 40[C], 10[O],
ASP229N15510[C], 5[N],
ASP229CA2755[N], 22[C],
ASP229C3255[N], 5[O], 22[C],
ASP229CB4055[O], 30[C], 5[N],
ASP229CG55540[C], 10[O], 5[N],
ASP229O3055[O], 20[C], 5[N],
ASP229OD158510[O], 40[C], 8[N],
GLU230O2655[N], 17[C], 4[O],
GLU230CB555[C],
GLU230N2555[N], 20[C],
GLU230CA2855[N], 4[O], 19[C],
GLU230C3855[N], 28[C], 5[O],
ILE231C70516[O], 42[C], 9[N], 3[P],
ILE231O7053[P], 9[N], 16[O], 42[C],
ILE231CG290528[O], 48[C], 5[P], 9[N],
ILE231CB8455[P], 9[N], 44[C], 26[O],
ILE231CD178525[O], 40[C], 8[N], 5[P],
ILE231CG179540[C], 25[O], 9[N], 5[P],
ILE231CA69540[C], 15[O], 5[P], 9[N],
ILE231N5555[N], 10[O], 40[C],
GLN232OE151510[O], 37[C], 4[N],
GLN232NE274553[C], 12[O], 9[N],
GLN232O2055[O], 15[C],
GLN232N6559[N], 43[C], 13[O],
GLN232CG59540[C], 10[O], 9[N],
GLN232C32521[C], 6[O], 5[N],
GLN232CD63510[O], 44[C], 9[N],
GLN232CB6759[N], 46[C], 12[O],
GLN232CA59511[O], 39[C], 9[N],
THR233CG21258[C], 4[O],
THR233CA954[O], 5[C],
THR233CB555[C],
THR233N2555[N], 5[O], 15[C],
THR233OG1555[C],
GLY234N252[C],
THR255OG12755[N], 22[C],
THR255O17512[C], 5[N],
THR255CG2452[N], 2[C],
THR255CB1255[N], 7[C],
THR255C651[C], 5[N],
THR256C11510[O], 1[C],
THR256O1051[C], 9[O],
ALA257O656[O],
ALA257N2455[N], 1[P], 8[C], 10[O],
ALA257CA30514[C], 11[O], 5[P],
ALA257C2054[C], 11[O], 5[P],
ALA257CB66521[O], 35[C], 5[N], 5[P],
LYS258CA3055[P], 15[O], 10[C],
LYS258CG94551[C], 28[O], 5[P], 10[N],
LYS258O454[O],
LYS258NZ111562[C], 33[O], 11[N], 5[P],
LYS258C555[O],
LYS258CE107510[N], 5[P], 32[O], 60[C],
LYS258CD99557[C], 27[O], 10[N], 5[P],
LYS258N48523[C], 20[O], 5[P],
LYS258CB5955[P], 4[N], 21[O], 29[C],
PRO265CA353[O],
PRO265CB353[O],
PRO265C353[O],
VAL266C555[O],
VAL266CA151[O],
VAL266O1055[O], 5[P],
VAL266N555[O],
GLY267N555[O],
GLY267CA555[O],
MET342CE1257[O], 5[C],
ASN367CG955[C], 3[O], 1[N],
ASN367C151[O],
ASN367OD1751[N], 3[C], 3[O],
ASN367CB553[O], 2[C],
ASN367ND21552[N], 3[O], 10[C],
ASN367CA151[O],
VAL368CA252[O],
VAL368N252[O],
VAL368C652[C], 4[O],
VAL368CG2352[O], 1[C],
VAL368O954[C], 5[O],
VAL368CB151[O],
THR369C151[O],
THR369CB654[O], 2[C],
THR369OG1351[C], 2[O],
THR369CG2652[C], 4[O],
THR369CA654[O], 2[C],
THR369N453[O], 1[C],
ALA370N151[O],
ARG375CZ3253[N], 18[C], 11[O],
ARG375CG652[C], 4[O],
ARG375NE1651[N], 6[O], 9[C],
ARG375CD854[O], 4[C],
ARG375CB353[O],
LEU377CD2151[O],
LEU377CD11859[O], 7[C], 2[N],
LEU377CG351[C], 2[O],
Total = 261



Download csv file of statistical distribution of contacts