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 :C3_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 C3_S1
Complex: YZ6_A_4(4FLL) / Model_80(4FLL/A) = [7.7] Download1200.3910.70MRIAGRLAAEVLDMIKPHIKAGVSTLELDTICRNHIENVQHAIPACVGYGGAPGRPAFQHSICTSVNHVVCHGIPSENKILKNGDILNIDVTVIKDGYHGDTNMMYIVGGETSILANRLCKVAQEAMYRGMATVRDGSYLGDIGHAIQKHVESERFSVVREYCGHGIGTVFHDEPQVLHYGQAGTGMRLEAGMTFTIEPMVNAGVWQTKLLGDKWTVVTKDHKLSAQYEHTILVTKTGIEVLTARPEEDLSRFNQ
Complex: Y02_A_4(3PKA) / Model_97(3PKA/A) = [7.4] Download979.109.36MRIAGRLAAEVLDMIKPHIKAGVSTLELDTICRNHIENVQHAIPACVGYGGAPGRPAFQHSICTSVNHVVCHGIPSENKILKNGDILNIDVTVIKDGYHGDTNMMYIVGGETSILANRLCKVAQEAMYRGMATVRDGSYLGDIGHAIQKHVESERFSVVREYCGHGIGTVFHDEPQVLHYGQAGTGMRLEAGMTFTIEPMVNAGVWQTKLLGDKWTVVTKDHKLSAQYEHTILVTKTGIEVLTARPEEDLSRFNQ
Complex: Y10_A_4(3PKD) / Model_94(3PKD/A) = [7.4] Download889.909.36MRIAGRLAAEVLDMIKPHIKAGVSTLELDTICRNHIENVQHAIPACVGYGGAPGRPAFQHSICTSVNHVVCHGIPSENKILKNGDILNIDVTVIKDGYHGDTNMMYIVGGETSILANRLCKVAQEAMYRGMATVRDGSYLGDIGHAIQKHVESERFSVVREYCGHGIGTVFHDEPQVLHYGQAGTGMRLEAGMTFTIEPMVNAGVWQTKLLGDKWTVVTKDHKLSAQYEHTILVTKTGIEVLTARPEEDLSRFNQ
Complex: Y08_A_4(3PKC) / Model_95(3PKC/A) = [6.4] Download987.1212.73MRIAGRLAAEVLDMIKPHIKAGVSTLELDTICRNHIENVQHAIPACVGYGGAPGRPAFQHSICTSVNHVVCHGIPSENKILKNGDILNIDVTVIKDGYHGDTNMMYIVGGETSILANRLCKVAQEAMYRGMATVRDGSYLGDIGHAIQKHVESERFSVVREYCGHGIGTVFHDEPQVLHYGQAGTGMRLEAGMTFTIEPMVNAGVWQTKLLGDKWTVVTKDHKLSAQYEHTILVTKTGIEVLTARPEEDLSRFNQ
Complex: U16_A_5(2GG9) / Model_49(2GG9/A) = [5.8] Download1245.346.35MRIAGRLAAEVLDMIKPHIKAGVSTLELDTICRNHIENVQHAIPACVGYGGAPGRPAFQHSICTSVNHVVCHGIPSENKILKNGDILNIDVTVIKDGYHGDTNMMYIVGGETSILANRLCKVAQEAMYRGMATVRDGSYLGDIGHAIQKHVESERFSVVREYCGHGIGTVFHDEPQVLHYGQAGTGMRLEAGMTFTIEPMVNAGVWQTKLLGDKWTVVTKDHKLSAQYEHTILVTKTGIEVLTARPEEDLSRFNQ
Consensus
[pKd Mean = 6.94]
-1060
(s=137)
9
(s=2)
MRIAGRLAAEVLDMIKPHIKAGVSTLELDTICRNHIENVQHAIPACVGYGGAPGRPAFQHSICTSVNHVVCHGIPSENKILKNGDILNIDVTVIKDGYHGDTNMMYIVGGETSILANRLCKVAQEAMYRGMATVRDGSYLGDIGHAIQKHVESERFSVVREYCGHGIGTVFHDEPQVLHYGQAGTGMRLEAGMTFTIEPMVNAGVWQTKLLGDKWTVVTKDHKLSAQYEHTILVTKTGIEVLTARPEEDLSRFNQ



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]
CYS46SG43434282[C], 8[P], 76[O], 47[N], 4[S], 14[F],
VAL47CG24343[F], 1[O],
TYR49CD2442344[S], 17[F], 38[N], 51[O], 4[P], 324[C],
TYR49CZ4393417[F], 3[S], 25[N], 58[O], 1[P], 331[C],
TYR49CG3413417[F], 3[S], 15[N], 21[O], 281[C],
TYR49CD12963420[O], 240[C], 17[F], 3[S], 13[N],
TYR49CE249234350[C], 8[P], 69[O], 17[F], 4[S], 40[N],
TYR49CE13243416[F], 3[S], 17[N], 23[O], 261[C],
PRO53CD47341[N], 7[F], 36[C], 2[O],
PRO53CG2341[F], 1[O],
ARG55CG14343[O], 9[C], 1[N],
ARG55CZ8341[N], 5[C], 2[O],
ARG55NE11346[C], 3[O], 1[N],
ARG55CD11341[N], 3[O], 6[C],
PRO56CD18343[O], 13[C], 1[N],
PRO56CG213415[C], 4[O], 1[N],
PHE58CE1783475[C], 1[F], 1[S],
PHE58CD1803475[C], 1[O], 1[N], 1[F], 1[S],
PHE58CE2743471[C], 1[F], 1[S],
PHE58CG81341[O], 76[C], 1[F], 1[S], 1[N],
PHE58CZ77341[F], 1[S], 74[C],
PHE58CD277341[S], 1[F], 74[C],
CYS63SG4763479[O], 322[C], 8[P], 14[F], 4[S], 45[N],
SER65OG1341[S],
VAL70CG110345[O], 5[C],
CYS71SG3073457[O], 8[P], 212[C], 3[F], 2[S], 25[N],
HIS72CD25733458[N], 4[S], 17[F], 8[P], 369[C], 113[O],
HIS72ND15333481[O], 373[C], 8[P], 46[N], 4[S], 17[F],
HIS72NE25873417[F], 4[S], 59[N], 114[O], 8[P], 381[C],
HIS72CE15863417[F], 4[S], 56[N], 8[P], 383[C], 114[O],
HIS72CG5353483[O], 367[C], 8[P], 52[N], 4[S], 17[F],
ILE74CG121341[O], 18[C], 2[F],
ILE74CD12342[C],
ASN88ND22342[N],
ASN88OD177341[S], 22[N], 32[O], 22[C],
ASP90CG4003448[N], 3[S], 7[F], 88[O], 8[P], 242[C],
ASP90OD24533498[O], 8[P], 282[C], 7[F], 3[S], 51[N],
ASP90OD136834215[C], 8[P], 86[O], 7[F], 3[S], 47[N],
VAL91CG19342[O], 7[N],
VAL91CG26345[N], 1[O],
THR92OG1396348[P], 240[C], 84[O], 48[N], 3[S], 9[F],
THR92CG2295346[F], 3[S], 41[N], 8[P], 161[C], 74[O],
HIS99CG3343[C],
HIS99ND16346[C],
HIS99CD21341[C],
HIS99NE22342[C],
HIS99CE14344[C],
ASP101OD23673448[N], 3[S], 4[F], 88[O], 215[C], 8[P],
ASP101CG3423486[O], 8[P], 191[C], 50[N], 2[S], 4[F],
ASP101OD13763451[N], 3[S], 4[F], 90[O], 8[P], 219[C],
THR102CG21341[N],
THR102OG11341[N],
ASN103ND2210348[P], 103[C], 67[O], 31[N], 1[S],
ASN103OD1543433[O], 6[C], 15[N],
ASN103CG1393430[N], 1[S], 56[C], 8[P], 44[O],
VAL159CG16341[O], 5[C],
GLU161CD4344[C],
GLU161CG14347[C], 7[O],
GLU161OE13343[C],
TYR162CD22783457[O], 194[C], 3[F], 1[S], 23[N],
TYR162CZ157342[F], 1[S], 15[N], 36[O], 103[C],
TYR162CG212341[F], 1[S], 24[N], 49[O], 8[P], 129[C],
TYR162CD11853451[O], 8[P], 102[C], 2[F], 1[S], 21[N],
TYR162CE11483414[N], 1[S], 3[F], 7[P], 90[C], 33[O],
TYR162CE2235344[F], 1[S], 20[N], 167[C], 43[O],
CYS163SG963418[O], 63[C], 15[N],
HIS165CD238634102[O], 8[P], 217[C], 58[N], 1[S],
HIS165CE13613495[O], 8[P], 202[C], 55[N], 1[S],
HIS165ND13103494[O], 160[C], 8[P], 48[N],
HIS165CG3193451[N], 97[O], 163[C], 8[P],
HIS165NE24103458[N], 1[S], 100[O], 243[C], 8[P],
ILE167CD11243463[O], 34[C], 6[P], 21[N],
ILE167CG124341[C], 23[O],
VAL170CG21341[C],
VAL170CG15344[C], 1[O],
PHE171CD1451349[F], 4[S], 54[N], 85[O], 7[P], 288[C],
PHE171CE2502347[P], 334[C], 85[O], 16[F], 4[S], 52[N],
PHE171CG4503481[O], 7[P], 295[C], 11[F], 4[S], 48[N],
PHE171CE14953412[F], 4[S], 56[N], 93[O], 7[P], 319[C],
PHE171CD2480348[P], 319[C], 81[O], 50[N], 4[S], 14[F],
PHE171CZ5173453[N], 4[S], 14[F], 97[O], 338[C], 7[P],
HIS172ND15843460[N], 3[S], 13[F], 110[O], 386[C], 8[P],
HIS172CE160234397[C], 8[P], 112[O], 17[F], 4[S], 60[N],
HIS172CG515348[P], 337[C], 106[O], 6[F], 3[S], 55[N],
HIS172CD2546348[P], 359[C], 108[O], 58[N], 4[S], 6[F],
HIS172NE259834111[O], 8[P], 394[C], 17[F], 4[S], 60[N],
ASP173CG7341[O], 6[C],
ASP173OD112341[O], 11[C],
ASP173OD22342[C],
GLU174CG17342[O], 15[C],
GLU174OE12342[C],
GLU174OE28348[C],
GLU174CD8348[C],
PRO175CD163415[C], 1[O],
PRO175CG5341[O], 4[C],
GLN176CD43342[N], 36[C], 5[O],
GLN176NE245344[O], 39[C], 2[N],
GLN176OE140348[O], 30[C], 2[N],
GLN176CG493442[C], 4[O], 3[N],
VAL177CG22342[C],
LEU178CG3343[C],
LEU178CD11341[C],
LEU178CD27347[C],
HIS179NE213344[N], 8[C], 1[O],
HIS179ND110342[O], 5[C], 3[N],
HIS179CE133345[N], 6[O], 22[C],
HIS179CD22341[N], 1[C],
TYR180CE21341[C],
THR196OG12203437[N], 75[O], 100[C], 8[P],
THR196CG21593431[N], 65[O], 8[P], 55[C],
GLU198OE13813497[O], 8[P], 219[C], 56[N], 1[S],
GLU198CG26634123[C], 8[P], 94[O], 41[N],
GLU198CD3423456[N], 1[S], 180[C], 8[P], 97[O],
GLU198OE235934195[C], 8[P], 98[O], 1[S], 57[N],
MET200CE261346[P], 133[C], 78[O], 42[N], 2[S],
MET200CG223412[O], 10[C],
MET200SD983444[C], 8[P], 36[O], 10[N],
LEU210CD21341[F],
LEU210CD14341[F], 3[C],
LEU210CG1341[F],
TRP215CZ33413436[O], 267[C], 3[P], 11[N], 17[F], 3[S],
TRP215NE11123493[C], 4[O], 1[N], 2[S], 10[F],
TRP215CE2180346[O], 155[C], 2[N], 2[S], 13[F],
TRP215CD2213343[S], 15[F], 2[N], 183[C], 8[O],
TRP215CG136345[O], 115[C], 1[N], 11[F], 2[S],
TRP215CZ221234183[C], 8[O], 15[F], 3[S], 2[N],
TRP215CE329334239[C], 23[O], 7[N], 3[S], 17[F],
TRP215CD1713458[C], 4[O], 9[F],
VAL217CG2273411[O], 14[C], 2[F],
GLN227CG783440[O], 3[P], 21[C], 14[N],
GLN227OE1249341[S], 42[N], 8[P], 122[C], 76[O],
GLN227CD2223467[O], 109[C], 8[P], 1[S], 37[N],
GLN227NE2284348[P], 133[C], 95[O], 47[N], 1[S],
GLU229CG208341[S], 37[N], 8[P], 87[C], 75[O],
GLU229OE2313341[S], 52[N], 8[P], 166[C], 86[O],
GLU229CD2893485[O], 8[P], 148[C], 47[N], 1[S],
GLU229OE13203451[N], 1[F], 1[S], 89[O], 8[P], 170[C],
THR231OG111348[O], 3[N],
Total = 138



Download csv file of statistical distribution of contacts