Binding Site Information :
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Information extracted from the bests complexes created by comparative docking.



Prediction Binding Site :


Binding Site Prediction
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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: VGK_A_2(2WQO) / Model_5(2WQO/A) = [6.6] Download993.2830.75MATPVTDPPKIIGRELHLDRLIGSGGFGEVYLAVRTKLATNPKHNFTFPAECVVKVMRRGLCTEEDVAAMNREVATLSSMDHPYIVAYIGAWVEAARGKFFGCYCLAMKYCEGGDLHGFIAQCIKAHRLPPVDVAVRIMAQVFSALNYSHSRRLIHRDIKPGNVFLTLQKSGVPDKAMVGDYGLVRSLEATRQLVKTRVGTPTYISPEIAAGEAYSTKTDIFSAGTMFYELLSLHRPFWKRMMTDQQLFREVLHRDPMPQFRAYTSSVYGTALADVIEACLTKHEANRATAYDALVRLTSPITAYVLKYAIPVYPEKDALTTSPPRPPAASSAPDGHASAADADGDAATARQRLERLFLVRKGTAVGARLTRLLSHNAELLFQVRVLVACRSDNTDHLENGLAELLWAFPDAEVPFQEVIDLVMSDYRQLAE
Complex: T3M_A_2(2XKD) / Model_12(2XKD/A) = [6.1] Download1361.6830.25MATPVTDPPKIIGRELHLDRLIGSGGFGEVYLAVRTKLATNPKHNFTFPAECVVKVMRRGLCTEEDVAAMNREVATLSSMDHPYIVAYIGAWVEAARGKFFGCYCLAMKYCEGGDLHGFIAQCIKAHRLPPVDVAVRIMAQVFSALNYSHSRRLIHRDIKPGNVFLTLQKSGVPDKAMVGDYGLVRSLEATRQLVKTRVGTPTYISPEIAAGEAYSTKTDIFSAGTMFYELLSLHRPFWKRMMTDQQLFREVLHRDPMPQFRAYTSSVYGTALADVIEACLTKHEANRATAYDALVRLTSPITAYVLKYAIPVYPEKDALTTSPPRPPAASSAPDGHASAADADGDAATARQRLERLFLVRKGTAVGARLTRLLSHNAELLFQVRVLVACRSDNTDHLENGLAELLWAFPDAEVPFQEVIDLVMSDYRQLAE
Complex: WGZ_A_2(2XNM) / Model_15(2XNM/A) = [6.1] Download1038.7429.57MATPVTDPPKIIGRELHLDRLIGSGGFGEVYLAVRTKLATNPKHNFTFPAECVVKVMRRGLCTEEDVAAMNREVATLSSMDHPYIVAYIGAWVEAARGKFFGCYCLAMKYCEGGDLHGFIAQCIKAHRLPPVDVAVRIMAQVFSALNYSHSRRLIHRDIKPGNVFLTLQKSGVPDKAMVGDYGLVRSLEATRQLVKTRVGTPTYISPEIAAGEAYSTKTDIFSAGTMFYELLSLHRPFWKRMMTDQQLFREVLHRDPMPQFRAYTSSVYGTALADVIEACLTKHEANRATAYDALVRLTSPITAYVLKYAIPVYPEKDALTTSPPRPPAASSAPDGHASAADADGDAATARQRLERLFLVRKGTAVGARLTRLLSHNAELLFQVRVLVACRSDNTDHLENGLAELLWAFPDAEVPFQEVIDLVMSDYRQLAE
Complex: XK3_A_2(2XK3) / Model_6(2XK3/A) = [6.0] Download824.4525.95MATPVTDPPKIIGRELHLDRLIGSGGFGEVYLAVRTKLATNPKHNFTFPAECVVKVMRRGLCTEEDVAAMNREVATLSSMDHPYIVAYIGAWVEAARGKFFGCYCLAMKYCEGGDLHGFIAQCIKAHRLPPVDVAVRIMAQVFSALNYSHSRRLIHRDIKPGNVFLTLQKSGVPDKAMVGDYGLVRSLEATRQLVKTRVGTPTYISPEIAAGEAYSTKTDIFSAGTMFYELLSLHRPFWKRMMTDQQLFREVLHRDPMPQFRAYTSSVYGTALADVIEACLTKHEANRATAYDALVRLTSPITAYVLKYAIPVYPEKDALTTSPPRPPAASSAPDGHASAADADGDAATARQRLERLFLVRKGTAVGARLTRLLSHNAELLFQVRVLVACRSDNTDHLENGLAELLWAFPDAEVPFQEVIDLVMSDYRQLAE
Complex: EQH_A_2(2XK6) / Model_8(2XK6/A) = [5.9] Download1109.4027.16MATPVTDPPKIIGRELHLDRLIGSGGFGEVYLAVRTKLATNPKHNFTFPAECVVKVMRRGLCTEEDVAAMNREVATLSSMDHPYIVAYIGAWVEAARGKFFGCYCLAMKYCEGGDLHGFIAQCIKAHRLPPVDVAVRIMAQVFSALNYSHSRRLIHRDIKPGNVFLTLQKSGVPDKAMVGDYGLVRSLEATRQLVKTRVGTPTYISPEIAAGEAYSTKTDIFSAGTMFYELLSLHRPFWKRMMTDQQLFREVLHRDPMPQFRAYTSSVYGTALADVIEACLTKHEANRATAYDALVRLTSPITAYVLKYAIPVYPEKDALTTSPPRPPAASSAPDGHASAADADGDAATARQRLERLFLVRKGTAVGARLTRLLSHNAELLFQVRVLVACRSDNTDHLENGLAELLWAFPDAEVPFQEVIDLVMSDYRQLAE
Consensus
[pKd Mean = 6.14]		-1065
(s=175)		28
(s=1)		MATPVTDPPKIIGRELHLDRLIGSGGFGEVYLAVRTKLATNPKHNFTFPAECVVKVMRRGLCTEEDVAAMNREVATLSSMDHPYIVAYIGAWVEAARGKFFGCYCLAMKYCEGGDLHGFIAQCIKAHRLPPVDVAVRIMAQVFSALNYSHSRRLIHRDIKPGNVFLTLQKSGVPDKAMVGDYGLVRSLEATRQLVKTRVGTPTYISPEIAAGEAYSTKTDIFSAGTMFYELLSLHRPFWKRMMTDQQLFREVLHRDPMPQFRAYTSSVYGTALADVIEACLTKHEANRATAYDALVRLTSPITAYVLKYAIPVYPEKDALTTSPPRPPAASSAPDGHASAADADGDAATARQRLERLFLVRKGTAVGARLTRLLSHNAELLFQVRVLVACRSDNTDHLENGLAELLWAFPDAEVPFQEVIDLVMSDYRQLAE



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]
VAL53CB187123[F], 3[S], 3[O], 37[N], 141[C],
VAL53N911233[N], 58[C],
VAL53CG2221123[F], 5[S], 16[O], 39[N], 158[C],
VAL53C96123[S], 28[N], 65[C],
VAL53CG1203123[F], 5[S], 5[O], 37[N], 153[C],
VAL53CA120123[S], 1[O], 37[N], 79[C],
VAL53O70122[S], 40[C], 28[N],
VAL54O88125[F], 6[O], 14[N], 63[C],
VAL54C74122[F], 3[O], 12[N], 57[C],
VAL54CA391213[N], 26[C],
VAL54CG21121[C],
VAL54CB1121[C],
VAL54N751248[C], 27[N],
LYS55CG131126[F], 3[S], 24[O], 11[N], 87[C],
LYS55O5123[O], 2[C],
LYS55CD157128[F], 3[S], 24[O], 14[N], 108[C],
LYS55CA86124[F], 19[O], 5[N], 58[C],
LYS55C14124[O], 10[C],
LYS55CE174129[F], 3[S], 25[O], 16[N], 121[C],
LYS55NZ185129[F], 3[S], 26[O], 17[N], 130[C],
LYS55CB111121[S], 3[F], 20[O], 8[N], 79[C],
LYS55N821216[O], 55[C], 11[N],
VAL56O1121[O],
VAL56N5122[O], 3[C],
MET57SD1121[O],
MET57CE3122[O], 1[C],
MET57CG1121[O],
LEU77CD1171211[O], 2[N], 4[C],
LEU77CG151210[O], 2[N], 3[C],
LEU77CB3123[O],
LEU77CD2281214[O], 3[N], 11[C],
MET80CE1121[O],
ILE85C3122[O], 1[C],
ILE85O1121[C],
ILE85CA1121[C],
ILE85CG23122[O], 1[C],
VAL86CG1178123[S], 21[O], 39[N], 115[C],
VAL86CB157123[S], 19[O], 98[C], 37[N],
VAL86O48123[S], 11[O], 24[C], 10[N],
VAL86CG2182123[S], 22[O], 39[N], 118[C],
VAL86C49123[S], 10[O], 25[C], 11[N],
VAL86N47123[S], 11[O], 23[C], 10[N],
VAL86CA93123[S], 11[O], 16[N], 63[C],
ALA87N31123[S], 4[O], 15[C], 9[N],
ALA87CA8121[O], 1[C], 6[N],
ALA87C14122[O], 3[C], 9[N],
ALA87O32123[S], 2[O], 17[C], 10[N],
TYR88CB7126[O], 1[C],
TYR88CD2371210[O], 26[C], 1[N],
TYR88CE2521214[O], 34[C], 4[N],
TYR88CA1121[C],
TYR88CZ711215[O], 47[C], 9[N],
TYR88CD1601215[O], 8[N], 37[C],
TYR88CG331211[O], 22[C],
TYR88CE1761215[O], 52[C], 9[N],
TYR88N1121[C],
LEU106CD111127[O], 4[C],
LEU106CG361215[O], 2[N], 19[C],
LEU106C2122[C],
LEU106CA1121[C],
LEU106CD2621219[O], 3[N], 40[C],
LEU106N1121[C],
LEU106CB241213[O], 1[N], 10[C],
LEU106O38129[O], 21[C], 8[N],
ALA107N1121[C],
ALA107C11122[C], 9[N],
MET108SD173123[S], 22[O], 35[N], 113[C],
MET108CG177123[S], 23[O], 36[N], 115[C],
MET108CB144123[S], 15[O], 95[C], 31[N],
MET108N34123[S], 12[N], 19[C],
MET108O79123[S], 28[N], 48[C],
MET108CA95123[S], 6[O], 58[C], 28[N],
MET108CE155123[S], 23[O], 95[C], 34[N],
MET108C86123[S], 1[O], 54[C], 28[N],
LYS109C126123[S], 37[N], 86[C],
LYS109CA84123[S], 27[N], 54[C],
LYS109N86123[S], 2[O], 53[C], 28[N],
LYS109CB64123[S], 36[C], 25[N],
LYS109CE7127[N],
LYS109CD21127[C], 14[N],
LYS109O175123[S], 4[O], 38[N], 130[C],
LYS109CG39122[S], 17[C], 20[N],
TYR110CE2102126[O], 16[N], 80[C],
TYR110CD2110126[O], 26[N], 78[C],
TYR110CG139126[O], 34[N], 99[C],
TYR110CB1201234[N], 86[C],
TYR110CE1188122[S], 15[O], 38[N], 133[C],
TYR110CA145123[S], 1[O], 37[N], 104[C],
TYR110N107123[S], 37[N], 67[C],
TYR110CD1184122[S], 9[O], 37[N], 136[C],
TYR110C145123[S], 37[N], 105[C],
TYR110CZ154127[O], 32[N], 115[C],
TYR110O1021234[N], 68[C],
CYS111CB212125[S], 10[O], 37[N], 160[C],
CYS111SG180125[S], 4[O], 37[N], 134[C],
CYS111CA182125[S], 9[O], 37[N], 131[C],
CYS111C190124[S], 10[O], 37[N], 139[C],
CYS111O221125[S], 20[O], 38[N], 158[C],
CYS111N189125[S], 9[O], 37[N], 138[C],
GLU112O136122[S], 13[O], 14[N], 107[C],
GLU112CA139122[S], 6[O], 25[N], 106[C],
GLU112CD8128[C],
GLU112N151122[S], 6[O], 33[N], 110[C],
GLU112CB79126[O], 13[N], 60[C],
GLU112CG35126[O], 1[N], 28[C],
GLU112OE22122[C],
GLU112OE14124[C],
GLU112C149122[S], 12[O], 20[N], 115[C],
GLY113N144122[S], 12[O], 20[N], 110[C],
GLY113C155122[S], 18[O], 24[N], 111[C],
GLY113CA124122[S], 12[O], 12[N], 98[C],
GLY113O131122[S], 18[O], 4[N], 107[C],
GLY114N190122[S], 19[O], 28[N], 141[C],
GLY114O220124[S], 19[O], 34[N], 163[C],
GLY114C229123[S], 20[O], 30[N], 176[C],
GLY114CA220121[F], 2[S], 20[O], 31[N], 166[C],
ASP115OD2146123[F], 2[S], 14[O], 9[N], 118[C],
ASP115O99122[S], 16[O], 3[N], 78[C],
ASP115OD1175127[F], 2[S], 19[O], 11[N], 136[C],
ASP115CB235126[F], 5[S], 22[O], 19[N], 183[C],
ASP115C104122[S], 12[O], 4[N], 86[C],
ASP115CA201123[S], 20[O], 18[N], 160[C],
ASP115CG177126[F], 2[S], 20[O], 12[N], 137[C],
ASP115N236122[F], 3[S], 20[O], 30[N], 181[C],
LEU116N40122[S], 6[O], 32[C],
LEU116C1121[C],
LEU116CA1121[C],
HIS117CA111211[C],
HIS117CB26125[O], 21[C],
HIS117N22123[O], 19[C],
HIS117O2122[C],
HIS117CG111211[C],
HIS117CD217124[O], 13[C],
HIS117C13122[O], 11[C],
GLY118O11122[N], 9[C],
GLY118CA491210[O], 3[N], 36[C],
GLY118C16124[O], 2[N], 10[C],
GLY118N461210[O], 3[N], 33[C],
PHE119N8128[C],
GLN122NE26121[O], 1[N], 4[C],
GLN122CD2122[C],
ARG157NE5124[O], 1[C],
ARG157CZ16128[O], 2[N], 6[C],
LYS160O2122[C],
LYS160NZ4124[C],
LYS160CE5125[C],
PRO161C9129[C],
PRO161O141214[C],
GLY162O196125[F], 5[S], 26[O], 17[N], 143[C],
GLY162C89122[S], 15[O], 2[N], 70[C],
GLY162N121212[C],
GLY162CA36126[O], 1[N], 29[C],
ASN163ND276122[S], 20[O], 3[N], 51[C],
ASN163C78123[S], 14[O], 4[N], 57[C],
ASN163O79123[S], 17[O], 4[N], 55[C],
ASN163OD176121[S], 17[O], 4[N], 54[C],
ASN163CG78123[S], 23[O], 3[N], 49[C],
ASN163N54128[O], 2[N], 44[C],
ASN163CB71121[S], 19[O], 3[N], 48[C],
ASN163CA102123[S], 21[O], 4[N], 74[C],
VAL164N40123[S], 4[O], 1[N], 32[C],
VAL164C44125[S], 3[O], 5[N], 31[C],
VAL164CA21121[S], 3[O], 17[C],
VAL164O62123[S], 2[O], 7[N], 50[C],
PHE165CD1267125[S], 31[O], 40[N], 191[C],
PHE165CA170125[S], 4[O], 37[N], 124[C],
PHE165CE1277123[F], 5[S], 33[O], 40[N], 196[C],
PHE165N100125[S], 5[O], 18[N], 72[C],
PHE165CZ305129[F], 5[S], 31[O], 41[N], 219[C],
PHE165C97124[S], 27[N], 66[C],
PHE165CG288123[F], 5[S], 28[O], 41[N], 211[C],
PHE165CB229125[S], 9[O], 37[N], 178[C],
PHE165CD2321126[F], 5[S], 39[O], 41[N], 230[C],
PHE165CE2326129[F], 5[S], 41[O], 42[N], 229[C],
LEU166N113122[S], 26[N], 85[C],
LEU166O137122[S], 6[O], 31[N], 98[C],
LEU166C571213[N], 44[C],
LEU166CA17127[N], 10[C],
THR167CG216124[C], 12[N],
THR167CA191211[N], 8[C],
THR167N181211[N], 7[C],
LEU168CD26126[C],
MET178CG3121[C], 2[N],
MET178SD30121[S], 13[C], 16[N],
MET178O34123[S], 4[O], 3[N], 24[C],
MET178C19122[S], 3[O], 1[N], 13[C],
MET178CE5122[N], 3[C],
MET178CB26122[S], 1[O], 12[C], 11[N],
VAL179CB2121[O], 1[C],
VAL179CG14123[O], 1[C],
VAL179C57123[S], 12[O], 4[N], 38[C],
VAL179N4123[O], 1[C],
VAL179O56123[S], 12[O], 3[N], 38[C],
VAL179CA16124[O], 12[C],
GLY180N89123[S], 19[O], 8[N], 59[C],
GLY180CA129123[S], 23[O], 85[C], 18[N],
GLY180O71123[S], 19[O], 5[N], 44[C],
GLY180C100123[S], 23[O], 8[N], 66[C],
ASP181CG95122[S], 23[O], 8[N], 62[C],
ASP181O91123[S], 23[O], 3[N], 62[C],
ASP181CB90122[S], 22[O], 6[N], 60[C],
ASP181N116123[S], 24[O], 10[N], 79[C],
ASP181OD193121[S], 21[O], 8[N], 63[C],
ASP181C89123[S], 23[O], 3[N], 60[C],
ASP181CA93123[S], 23[O], 6[N], 61[C],
ASP181OD291121[S], 23[O], 8[N], 59[C],
TYR182CD215127[O], 2[N], 6[C],
TYR182CE1331211[O], 1[N], 21[C],
TYR182O361215[O], 3[N], 18[C],
TYR182CG371214[O], 3[N], 20[C],
TYR182CA511217[O], 3[N], 31[C],
TYR182CB451217[O], 3[N], 25[C],
TYR182C411216[O], 3[N], 22[C],
TYR182CE27124[O], 1[N], 2[C],
TYR182CD1471214[O], 2[N], 31[C],
TYR182N551217[O], 3[N], 35[C],
TYR182CZ14127[O], 1[N], 6[C],
GLY183CA13125[O], 2[N], 6[C],
GLY183N16126[O], 2[N], 8[C],
GLY183C13124[O], 2[N], 7[C],
GLY183O12122[O], 2[N], 8[C],
LEU184CD211121[S], 2[O], 1[N], 7[C],
LEU184CA11122[O], 1[N], 8[C],
LEU184N8122[O], 1[N], 5[C],
LEU184C13121[F], 2[O], 1[N], 9[C],
LEU184CG11121[S], 2[O], 1[N], 7[C],
LEU184O11121[F], 2[O], 1[N], 7[C],
LEU184CB13121[S], 2[O], 1[N], 9[C],
LEU184CD18122[O], 1[N], 5[C],
VAL185CG115121[F], 1[O], 1[N], 12[C],
VAL185CB17121[F], 2[O], 1[N], 13[C],
VAL185CA18122[F], 2[O], 1[N], 13[C],
VAL185O7121[F], 1[O], 1[N], 4[C],
VAL185N16121[F], 1[S], 2[O], 1[N], 11[C],
VAL185CG221123[F], 1[S], 2[O], 1[N], 14[C],
VAL185C11121[F], 1[O], 1[N], 8[C],
ARG186C1121[C],
ARG186N5121[O], 1[N], 3[C],
ARG186CA1121[C],
SER187OG2121[N], 1[C],
SER187C1121[C],
SER187N1121[C],
LEU188N2122[C],
LEU188CB7121[F], 1[O], 5[C],
LEU188CD114123[F], 1[O], 1[N], 9[C],
LEU188C1121[C],
LEU188CA3121[F], 2[C],
LEU188O1121[C],
LEU188CG11123[F], 1[O], 7[C],
LEU188CD216123[F], 1[O], 1[N], 11[C],
Total = 250



Download csv file of statistical distribution of contacts