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] : 5 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: 38R_A_3(4BGQ) / Model_33(4BGQ/A) = [8.0] Download913.1129.33MSSFGRATARSGDAGTRDSLDRYNRLDVLGEGTYGVVYRAVDKITGQYVALKKVRLDRTEEGIPQTALREVSILQEFDHPNIVNLLDVICSDGKLYLVFEYVEADLKKAIEKQEGGYSGMDLKRLIYQLLDGLYFCHRHRIIHRDLKPANILLTSGNVLKLADFGLARAFQVPMHTYTHEVVTLWYRAPEILLGEKHYTPAVDMWSVGCIFAELARRKVLFRGDSEIGQLFEIFQVLGTPTDTEGSWPGVSRLPDYRDVFPKWTAKRLGQVLPELHPDAIDLLSKMLKYDPRERISAKEALQHPWFSDLRW
Complex: X0A_A_6(3QQH) / Model_11(3QQH/A) = [7.1] Download690.5825.92MSSFGRATARSGDAGTRDSLDRYNRLDVLGEGTYGVVYRAVDKITGQYVALKKVRLDRTEEGIPQTALREVSILQEFDHPNIVNLLDVICSDGKLYLVFEYVEADLKKAIEKQEGGYSGMDLKRLIYQLLDGLYFCHRHRIIHRDLKPANILLTSGNVLKLADFGLARAFQVPMHTYTHEVVTLWYRAPEILLGEKHYTPAVDMWSVGCIFAELARRKVLFRGDSEIGQLFEIFQVLGTPTDTEGSWPGVSRLPDYRDVFPKWTAKRLGQVLPELHPDAIDLLSKMLKYDPRERISAKEALQHPWFSDLRW
Complex: ADP_A_9(3QHW) / Model_30(3QHW/A) = [7.0] Download851.8321.48MSSFGRATARSGDAGTRDSLDRYNRLDVLGEGTYGVVYRAVDKITGQYVALKKVRLDRTEEGIPQTALREVSILQEFDHPNIVNLLDVICSDGKLYLVFEYVEADLKKAIEKQEGGYSGMDLKRLIYQLLDGLYFCHRHRIIHRDLKPANILLTSGNVLKLADFGLARAFQVPMHTYTHEVVTLWYRAPEILLGEKHYTPAVDMWSVGCIFAELARRKVLFRGDSEIGQLFEIFQVLGTPTDTEGSWPGVSRLPDYRDVFPKWTAKRLGQVLPELHPDAIDLLSKMLKYDPRERISAKEALQHPWFSDLRW
Complex: RRC_A_5(1UNL) / Model_27(1UNL/A) = [6.7] Download891.0925.72MSSFGRATARSGDAGTRDSLDRYNRLDVLGEGTYGVVYRAVDKITGQYVALKKVRLDRTEEGIPQTALREVSILQEFDHPNIVNLLDVICSDGKLYLVFEYVEADLKKAIEKQEGGYSGMDLKRLIYQLLDGLYFCHRHRIIHRDLKPANILLTSGNVLKLADFGLARAFQVPMHTYTHEVVTLWYRAPEILLGEKHYTPAVDMWSVGCIFAELARRKVLFRGDSEIGQLFEIFQVLGTPTDTEGSWPGVSRLPDYRDVFPKWTAKRLGQVLPELHPDAIDLLSKMLKYDPRERISAKEALQHPWFSDLRW
Complex: X14_A_4(3QRT) / Model_14(3QRT/A) = [6.0] Download1299.8627.83MSSFGRATARSGDAGTRDSLDRYNRLDVLGEGTYGVVYRAVDKITGQYVALKKVRLDRTEEGIPQTALREVSILQEFDHPNIVNLLDVICSDGKLYLVFEYVEADLKKAIEKQEGGYSGMDLKRLIYQLLDGLYFCHRHRIIHRDLKPANILLTSGNVLKLADFGLARAFQVPMHTYTHEVVTLWYRAPEILLGEKHYTPAVDMWSVGCIFAELARRKVLFRGDSEIGQLFEIFQVLGTPTDTEGSWPGVSRLPDYRDVFPKWTAKRLGQVLPELHPDAIDLLSKMLKYDPRERISAKEALQHPWFSDLRW
Consensus
[pKd Mean = 6.96]		-929
(s=201)		26
(s=2)		MSSFGRATARSGDAGTRDSLDRYNRLDVLGEGTYGVVYRAVDKITGQYVALKKVRLDRTEEGIPQTALREVSILQEFDHPNIVNLLDVICSDGKLYLVFEYVEADLKKAIEKQEGGYSGMDLKRLIYQLLDGLYFCHRHRIIHRDLKPANILLTSGNVLKLADFGLARAFQVPMHTYTHEVVTLWYRAPEILLGEKHYTPAVDMWSVGCIFAELARRKVLFRGDSEIGQLFEIFQVLGTPTDTEGSWPGVSRLPDYRDVFPKWTAKRLGQVLPELHPDAIDLLSKMLKYDPRERISAKEALQHPWFSDLRW



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]
ASP27CA6211[S], 1[O], 3[N],
ASP27CG20211[S], 3[O], 6[N], 9[C],
ASP27C13211[S], 1[O], 6[N], 4[C],
ASP27OD19211[S], 2[O], 4[N], 1[C],
ASP27O16211[O], 7[N], 7[C],
ASP27N1211[N],
ASP27CB21211[S], 3[O], 7[N], 9[C],
ASP27OD224211[S], 3[O], 7[N], 12[C],
VAL28CG16211[O], 1[N], 4[C],
VAL28CB1211[N],
VAL28C85213[S], 10[O], 45[C], 23[N],
VAL28CA12211[S], 1[O], 4[N], 5[C],
VAL28N11211[S], 1[O], 5[N], 3[C],
VAL28O78213[S], 10[O], 41[C], 23[N],
LEU29CD1389214[S], 40[O], 246[C], 94[N],
LEU29CB380214[S], 42[O], 240[C], 89[N],
LEU29CG364214[S], 39[O], 224[C], 92[N],
LEU29C299214[S], 29[O], 191[C], 70[N],
LEU29CD2313215[S], 31[O], 186[C], 86[N],
LEU29N222214[S], 18[O], 135[C], 61[N],
LEU29CA301214[S], 29[O], 192[C], 71[N],
LEU29O298215[S], 29[O], 187[C], 72[N],
GLY30N263214[S], 28[O], 168[C], 59[N],
GLY30C152212[S], 31[O], 82[C], 31[N], 3[P],
GLY30O128211[S], 26[O], 24[N], 71[C], 3[P],
GLY30CA214214[S], 32[O], 126[C], 46[N], 3[P],
GLU31C103211[S], 29[O], 12[N], 55[C], 3[P],
GLU31CG14214[O], 8[C], 1[P],
GLU31CB282110[O], 15[C], 2[P],
GLU31OE24214[C],
GLU31OE15212[O], 3[C],
GLU31O95211[S], 25[O], 13[N], 50[C], 3[P],
GLU31CD4211[O], 3[C],
GLU31N115211[S], 25[O], 20[N], 63[C], 3[P],
GLU31CA75211[S], 23[O], 35[C], 10[N], 3[P],
GLY32N115211[S], 30[O], 14[N], 63[C], 3[P],
GLY32O422117[O], 2[N], 17[C], 3[P],
GLY32CA122211[S], 31[O], 12[N], 70[C], 3[P],
GLY32C772126[O], 8[N], 37[C], 3[P],
THR33O9216[O], 1[N], 1[C], 1[P],
THR33CG2242110[O], 2[N], 8[C], 2[P],
THR33CB242112[O], 1[N], 9[C], 2[P],
THR33CA252113[O], 1[N], 8[C], 2[P],
THR33N712123[O], 8[N], 34[C], 3[P],
THR33OG1372117[O], 3[N], 14[C], 2[P],
THR33C15219[O], 1[N], 3[C], 2[P],
TYR34CE117212[O], 12[C], 3[N],
TYR34CB22218[O], 1[N], 11[C], 2[P],
TYR34C15216[O], 1[N], 6[C], 2[P],
TYR34CG19215[O], 2[N], 11[C], 1[P],
TYR34CZ18212[O], 11[C], 4[N], 1[P],
TYR34O9214[O], 1[N], 3[C], 1[P],
TYR34CD117213[O], 2[N], 11[C], 1[P],
TYR34CD2282110[O], 2[N], 13[C], 3[P],
TYR34CA16217[O], 1[N], 6[C], 2[P],
TYR34N302115[O], 1[N], 11[C], 3[P],
TYR34CE218214[O], 2[N], 11[C], 1[P],
GLY35C452122[O], 6[N], 15[C], 2[P],
GLY35O732126[O], 8[N], 31[C], 3[P],
GLY35N252115[O], 1[N], 7[C], 2[P],
GLY35CA172110[O], 1[N], 4[C], 2[P],
VAL36O602120[O], 8[N], 27[C],
VAL36C80211[S], 22[O], 9[N], 41[C], 2[P],
VAL36CG24211[O], 3[C],
VAL36N262112[O], 1[N], 11[C], 2[P],
VAL36CA392117[O], 14[C], 5[N], 2[P],
VAL36CB3211[O], 2[C],
VAL36CG11211[C],
VAL37CB351212[S], 47[O], 220[C], 74[N], 3[P],
VAL37N166211[S], 26[O], 27[N], 104[C], 3[P],
VAL37O206211[S], 25[O], 132[C], 44[N],
VAL37CG2318211[S], 42[O], 208[C], 59[N], 3[P],
VAL37C228211[S], 23[O], 158[C], 41[N],
VAL37CA246211[S], 28[O], 40[N], 169[C], 3[P],
VAL37CG1390212[S], 46[O], 248[C], 87[N], 2[P],
TYR38CA73211[S], 10[O], 44[C], 15[N],
TYR38N183211[S], 18[O], 33[N], 126[C],
TYR38O249211[S], 30[O], 60[N], 153[C],
TYR38C201211[S], 25[O], 43[N], 131[C],
ARG39C1211[C],
ARG39CG136212[S], 17[O], 71[C], 45[N],
ARG39CB176212[S], 17[O], 103[C], 53[N],
ARG39N151211[S], 17[O], 95[C], 37[N],
ARG39CA147211[S], 16[O], 86[C], 43[N],
ARG39CD124212[S], 17[O], 58[C], 46[N],
ARG39NE80212[S], 14[O], 38[C], 25[N],
ARG39CZ49211[S], 1[O], 27[C], 19[N],
TYR48O14219[O], 5[N],
TYR48C7215[O], 2[N],
VAL49CB29216[O], 15[N], 8[C],
VAL49O1382113[O], 40[N], 85[C],
VAL49C1522115[O], 41[N], 96[C],
VAL49N212110[O], 1[C], 10[N],
VAL49CA762112[O], 23[N], 41[C],
ALA50N2192122[O], 52[N], 143[C],
ALA50C231211[S], 27[O], 52[N], 149[C],
ALA50CB337212[S], 34[O], 214[C], 82[N],
ALA50CA282212[S], 31[O], 176[C], 68[N],
ALA50O1992124[O], 37[N], 136[C],
LEU51O133211[S], 18[O], 15[N], 94[C],
LEU51CG1211[C],
LEU51N2042125[O], 39[N], 138[C],
LEU51C1292113[O], 17[N], 97[C],
LEU51CB5213[O], 2[C],
LEU51CA1142110[O], 22[N], 80[C],
LYS52CG156211[S], 25[O], 22[N], 100[C], 3[P],
LYS52N1162116[O], 12[N], 86[C],
LYS52CD173211[S], 28[O], 21[N], 115[C], 3[P],
LYS52O16217[O], 3[N], 5[C],
LYS52CB1502122[O], 14[N], 107[C], 2[P],
LYS52C292112[O], 7[N], 8[C],
LYS52CA1122118[O], 12[N], 78[C], 1[P],
LYS52NZ176211[S], 30[O], 24[N], 113[C], 3[P],
LYS52CE170211[S], 28[O], 24[N], 109[C], 3[P],
LYS53O1211[O],
LYS53N17219[O], 3[N], 5[C],
ARG55CZ1211[O],
THR66CB1211[O],
THR66OG11211[O],
GLU70OE119215[O], 1[N], 11[C], 2[P],
GLU70CG6212[O], 4[C],
GLU70CD17214[O], 1[N], 10[C], 2[P],
GLU70OE225217[O], 2[N], 14[C], 2[P],
LEU74CD23213[C],
LEU74CG2212[C],
LEU74CD15211[O], 4[C],
VAL83CB1662115[O], 28[N], 121[C],
VAL83O482112[N], 34[C],
VAL83N412113[N], 28[C],
VAL83CG12062121[O], 46[N], 137[C],
VAL83C552115[N], 40[C],
VAL83CA93219[O], 21[N], 61[C],
VAL83CG2204211[S], 15[O], 44[N], 142[C],
ASN84N442115[N], 29[C],
ASN84C362111[N], 25[C],
ASN84CA10214[N], 6[C],
ASN84O632116[N], 47[C],
LEU85CB1211[C],
LEU85N5215[C],
LEU85CA7217[C],
LEU85CD18218[C],
LEU97CB34218[O], 3[N], 21[C],
LEU97N2212[O],
LEU97CG11213[O], 1[N], 5[C],
LEU97O57218[O], 5[N], 42[C],
LEU97C26215[O], 1[N], 18[C],
LEU97CD122217[O], 1[N], 12[C],
LEU97CD23211[O], 2[C],
LEU97CA8213[O], 1[N], 4[C],
VAL98CA16213[O], 13[C],
VAL98C61213[O], 14[N], 42[C],
VAL98N8213[O], 5[C],
VAL98O30217[N], 23[C],
PHE99CG206211[S], 26[O], 36[N], 141[C],
PHE99C1542118[O], 27[N], 107[C],
PHE99CD11812121[O], 34[N], 124[C],
PHE99O1552118[O], 28[N], 107[C],
PHE99CE11462112[O], 25[N], 106[C], 1[P],
PHE99CA1612119[O], 30[N], 110[C],
PHE99CD2216211[S], 28[O], 36[N], 147[C], 1[P],
PHE99CE21842120[O], 29[N], 132[C], 1[P],
PHE99CB221211[S], 26[O], 42[N], 150[C],
PHE99N1422118[O], 28[N], 94[C],
PHE99CZ1552116[O], 26[N], 110[C], 1[P],
GLU100C1912114[O], 47[N], 129[C],
GLU100CD692112[O], 22[N], 35[C],
GLU100OE2302116[N], 14[C],
GLU100CA1192112[O], 24[N], 83[C],
GLU100OE138218[O], 20[N], 10[C],
GLU100CB872112[O], 24[N], 51[C],
GLU100CG992112[O], 24[N], 63[C],
GLU100N1372113[O], 25[N], 97[C],
GLU100O256212[S], 24[O], 164[C], 64[N],
TYR101CZ273213[S], 20[O], 168[C], 80[N],
TYR101CG265211[S], 16[O], 177[C], 71[N],
TYR101CB222211[S], 15[O], 58[N], 148[C],
TYR101CE1321213[S], 22[O], 209[C], 85[N],
TYR101CA252211[S], 16[O], 170[C], 65[N],
TYR101N1802113[O], 46[N], 121[C],
TYR101CD2210211[S], 16[O], 128[C], 64[N],
TYR101C245211[S], 16[O], 160[C], 68[N],
TYR101CE2234212[S], 18[O], 142[C], 70[N],
TYR101O171211[S], 12[O], 50[N], 108[C],
TYR101CD1315212[S], 19[O], 208[C], 85[N],
VAL102N298212[S], 16[O], 207[C], 73[N],
VAL102O339215[S], 24[O], 218[C], 88[N],
VAL102CA274211[S], 17[O], 182[C], 74[N],
VAL102C299213[S], 20[O], 193[C], 81[N],
VAL102CG1228211[S], 16[O], 145[C], 66[N],
VAL102CG2244213[S], 18[O], 165[C], 58[N],
VAL102CB280212[S], 17[O], 188[C], 73[N],
GLU103CD28211[O], 18[C], 9[N],
GLU103O237214[S], 24[O], 138[C], 69[N],
GLU103OE113216[C], 6[N],
GLU103CA236214[S], 23[O], 139[C], 68[N],
GLU103C245214[S], 24[O], 142[C], 73[N],
GLU103CG110211[S], 12[O], 61[C], 34[N],
GLU103N252214[S], 20[O], 152[C], 74[N],
GLU103CB150214[S], 18[O], 77[C], 49[N],
ALA104O286214[S], 23[O], 174[C], 84[N],
ALA104N250214[S], 25[O], 147[C], 72[N],
ALA104CB157214[S], 10[O], 89[C], 52[N],
ALA104C275215[S], 25[O], 169[C], 74[N],
ALA104CA251215[S], 25[O], 150[C], 69[N],
ASP105OD2302215[S], 26[O], 199[C], 66[N], 1[P],
ASP105CA260214[S], 20[O], 173[C], 62[N],
ASP105CB316214[S], 26[O], 213[C], 69[N],
ASP105O105213[S], 7[O], 60[C], 34[N],
ASP105OD1181214[S], 15[O], 111[C], 50[N],
ASP105CG265214[S], 19[O], 175[C], 62[N], 1[P],
ASP105N271215[S], 27[O], 169[C], 68[N],
ASP105C145214[S], 11[O], 82[C], 47[N],
LEU106C5211[S], 2[O], 2[N],
LEU106CA5211[S], 3[O], 1[N],
LEU106O2212[O],
LEU106N81213[S], 6[O], 49[C], 23[N],
LYS107N17212[S], 5[O], 5[C], 5[N],
LYS107NZ4211[N], 3[C],
LYS107CE4212[N], 2[C],
LYS107CA9212[S], 3[O], 2[N], 2[C],
LYS107CD15213[O], 4[N], 8[C],
LYS107O5211[S], 2[O], 2[N],
LYS107CB25212[S], 6[O], 10[C], 7[N],
LYS107CG10211[S], 3[O], 3[N], 3[C],
LYS107C9212[S], 3[O], 3[N], 1[C],
LYS108C11212[S], 4[O], 3[C], 2[N],
LYS108N39213[S], 6[O], 19[C], 11[N],
LYS108CG107214[S], 10[O], 65[C], 27[N],
LYS108NZ163213[S], 18[O], 41[N], 97[C],
LYS108CD145214[S], 14[O], 84[C], 41[N],
LYS108CE141214[S], 15[O], 79[C], 41[N],
LYS108O6212[S], 3[O], 1[N],
LYS108CB100214[S], 8[O], 62[C], 25[N],
LYS108CA30213[S], 5[O], 15[C], 6[N],
ALA109CB2212[O],
ALA109C1211[O],
ALA109N9212[S], 3[O], 2[C], 2[N],
ALA109CA4211[S], 3[O],
GLU111CD2211[O], 1[N],
GLU111OE17212[S], 3[O], 2[N],
GLU111OE23211[O], 2[N],
LYS112CD2211[O], 1[B],
LYS112NZ14211[S], 4[O], 8[C],
LYS112CE5212[O], 2[C], 1[B],
HIS143ND11211[C],
HIS143CE111212[O], 1[N], 7[C],
HIS143NE26212[O], 4[C],
ASP145O3211[O], 2[C],
ASP145OD29216[O], 1[C], 2[P],
ASP145OD11211[O],
ASP145CB3213[O],
ASP145CG4213[O], 1[P],
LYS147O7212[O], 5[C],
LYS147CD13216[O], 6[C], 1[P],
LYS147NZ15217[O], 6[C], 2[P],
LYS147CE23217[O], 14[C], 2[P],
LYS147CG11214[O], 7[C],
PRO148CA1211[O],
PRO148O40211[S], 6[O], 10[N], 23[C],
PRO148C20214[O], 15[C], 1[N],
ALA149N38216[O], 23[C], 8[N], 1[P],
ALA149CB112211[S], 18[O], 19[N], 69[C], 2[P],
ALA149O344214[S], 40[O], 230[C], 62[N], 3[P],
ALA149CA131213[S], 20[O], 81[C], 22[N], 2[P],
ALA149C231212[S], 28[O], 152[C], 42[N], 2[P],
ASN150ND2512114[O], 1[N], 31[C], 3[P],
ASN150CG89211[S], 18[O], 7[N], 55[C], 3[P],
ASN150O147211[S], 9[O], 122[C], 12[N], 1[P],
ASN150N156211[S], 20[O], 20[N], 108[C], 2[P],
ASN150C169211[S], 12[O], 19[N], 133[C], 2[P],
ASN150CA214211[S], 25[O], 32[N], 148[C], 3[P],
ASN150CB131211[S], 22[O], 91[C], 12[N], 3[P],
ASN150OD1111211[S], 23[O], 11[N], 70[C], 2[P],
ILE151C140211[S], 9[O], 97[C], 33[N],
ILE151O162213[S], 11[O], 105[C], 43[N],
ILE151N96211[S], 8[O], 10[N], 75[C],
ILE151CA24211[S], 3[O], 1[N], 19[C],
ILE151CB1211[O],
LEU152O16214[O], 5[N], 7[C],
LEU152CD1381212[S], 42[O], 246[C], 84[N], 2[P],
LEU152CG376212[S], 42[O], 243[C], 83[N], 1[P],
LEU152C136211[S], 15[O], 76[C], 44[N],
LEU152CB323212[S], 22[O], 221[C], 76[N],
LEU152CA277212[S], 20[O], 181[C], 74[N],
LEU152CD2414214[S], 47[O], 263[C], 93[N], 2[P],
LEU152N226212[S], 19[O], 150[C], 55[N],
LEU153O110211[S], 14[O], 60[C], 35[N],
LEU153CB2212[C],
LEU153CD21211[O],
LEU153N124211[S], 17[O], 67[C], 39[N],
LEU153CD15211[O], 4[C],
LEU153CA12211[S], 3[N], 8[C],
LEU153C28211[S], 2[O], 11[C], 14[N],
LEU153CG5211[O], 4[C],
THR154CG22212[O],
LYS160O17211[N], 16[C],
LYS160CB3211[N], 2[C],
LYS160CD4213[N], 1[C],
LEU161O51212[O], 5[N], 42[C],
LEU161C52212[O], 2[N], 46[C],
LEU161CA1211[C],
ALA162CB296211[S], 39[O], 188[C], 61[N], 2[P],
ALA162CA184211[S], 17[O], 29[N], 134[C], 1[P],
ALA162O87211[S], 13[O], 4[N], 66[C], 1[P],
ALA162C154211[S], 21[O], 21[N], 108[C], 1[P],
ALA162N105211[S], 5[O], 13[N], 84[C],
ASP163OD2181211[S], 28[O], 20[N], 125[C], 3[P],
ASP163CA120211[S], 21[O], 15[N], 79[C], 2[P],
ASP163C532110[O], 3[N], 36[C], 2[P],
ASP163CG166211[S], 28[O], 20[N], 109[C], 3[P],
ASP163N160211[S], 22[O], 24[N], 109[C], 2[P],
ASP163O38219[O], 2[N], 23[C], 2[P],
ASP163OD1173211[S], 25[O], 18[N], 121[C], 3[P],
ASP163CB141211[S], 25[O], 14[N], 95[C], 3[P],
PHE164O1211[O],
PHE164CD12212[C],
PHE164CB2211[O], 1[N],
PHE164CD21211[O],
PHE164CA6213[O], 1[C], 1[N], 1[P],
PHE164C2212[O],
PHE164N32216[O], 2[N], 20[C], 2[P],
GLY165CA8216[O], 2[P],
GLY165N7215[O], 2[P],
GLY165O1211[O],
GLY165C1211[O],
LEU166CA1211[O],
LEU166N1211[O],
LEU166CD1212110[O], 3[N], 6[C],
LEU166CG2211[N], 1[C],
LEU166CB1211[O],
GLU180OE12211[O], 1[C],
GLU180OE22212[O],
Total = 332



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