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 :C4_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 C4_S1
Complex: 4D0_A_3(4YI3) / Model_40(4YI3/A) = [8.5] Download1013.012.88MLSLQEFVQNRYNKTIAECSNEELYLALLNYSKLASSQKPVNTGKKKVYYISAEFLIGKLLSNNLINLGLYDDVKKELAAAGKDLIEVEEVELEPSLGNGGLGRLAACFIDSIATLGLNGDGVGLNYHFGLFQQVLKNNQQETIPNAWLTEQNWLVRSSRSYQVPFADFTLTSTLYDIDVTGYETATKNRLRLFDLDSVDSSIIKDGINFDKTDIARNLTLFLYPDDSDRQGELLRIFQQYFMVSNGAQLIIDEAIEKGSNLHDLADYAVVQINDTHPSMVIPELIRLLTARGIELDEAISIVRSMTAYTNHTILAEALEKWPLEFLQEVVPHLVPIIEELDRRVKAEYKDPAVQIIDESGRVHMAHMDIHYGYSVNGVAALHTEILKNSELKAFYDLYPEKFNNKTNGITFRRWLMHANPRLSHYLDEILGDGWHHEADELEKLLSYEDKAAVKEKLESIKAHNKRKLARHLKEHQGVEINPNSIFDIQIKRLHEYKRQQMNALYVIHKYLDIKAGNIPARPITIFFGGKAAPAYTIAQDIIHLILCMSEVIANDPAVAPHLQVVMVENYNVTAASFLIPACDISEQISLASKEASGTGNMKFMLNGALTLGTMDGANVEIAELVGEENIYIFGEDSETVIDLYAKAAYKSSEFYAREAIKPLVDFIVSDAVLAAGNKERLERLYNELINKDWFMTLLDLEDYIKVKEQMLADYEDRDAWLDKVIVNISKAGFFSSDRTIAQYNEDIWHLN
Complex: 6NE_A_3(5JTU) / Model_36(5JTU/A) = [8.2] Download813.188.16MLSLQEFVQNRYNKTIAECSNEELYLALLNYSKLASSQKPVNTGKKKVYYISAEFLIGKLLSNNLINLGLYDDVKKELAAAGKDLIEVEEVELEPSLGNGGLGRLAACFIDSIATLGLNGDGVGLNYHFGLFQQVLKNNQQETIPNAWLTEQNWLVRSSRSYQVPFADFTLTSTLYDIDVTGYETATKNRLRLFDLDSVDSSIIKDGINFDKTDIARNLTLFLYPDDSDRQGELLRIFQQYFMVSNGAQLIIDEAIEKGSNLHDLADYAVVQINDTHPSMVIPELIRLLTARGIELDEAISIVRSMTAYTNHTILAEALEKWPLEFLQEVVPHLVPIIEELDRRVKAEYKDPAVQIIDESGRVHMAHMDIHYGYSVNGVAALHTEILKNSELKAFYDLYPEKFNNKTNGITFRRWLMHANPRLSHYLDEILGDGWHHEADELEKLLSYEDKAAVKEKLESIKAHNKRKLARHLKEHQGVEINPNSIFDIQIKRLHEYKRQQMNALYVIHKYLDIKAGNIPARPITIFFGGKAAPAYTIAQDIIHLILCMSEVIANDPAVAPHLQVVMVENYNVTAASFLIPACDISEQISLASKEASGTGNMKFMLNGALTLGTMDGANVEIAELVGEENIYIFGEDSETVIDLYAKAAYKSSEFYAREAIKPLVDFIVSDAVLAAGNKERLERLYNELINKDWFMTLLDLEDYIKVKEQMLADYEDRDAWLDKVIVNISKAGFFSSDRTIAQYNEDIWHLN
Complex: M8P_A_4(4CTN) / Model_20(4CTN/A) = [8.0] Download857.303.48MLSLQEFVQNRYNKTIAECSNEELYLALLNYSKLASSQKPVNTGKKKVYYISAEFLIGKLLSNNLINLGLYDDVKKELAAAGKDLIEVEEVELEPSLGNGGLGRLAACFIDSIATLGLNGDGVGLNYHFGLFQQVLKNNQQETIPNAWLTEQNWLVRSSRSYQVPFADFTLTSTLYDIDVTGYETATKNRLRLFDLDSVDSSIIKDGINFDKTDIARNLTLFLYPDDSDRQGELLRIFQQYFMVSNGAQLIIDEAIEKGSNLHDLADYAVVQINDTHPSMVIPELIRLLTARGIELDEAISIVRSMTAYTNHTILAEALEKWPLEFLQEVVPHLVPIIEELDRRVKAEYKDPAVQIIDESGRVHMAHMDIHYGYSVNGVAALHTEILKNSELKAFYDLYPEKFNNKTNGITFRRWLMHANPRLSHYLDEILGDGWHHEADELEKLLSYEDKAAVKEKLESIKAHNKRKLARHLKEHQGVEINPNSIFDIQIKRLHEYKRQQMNALYVIHKYLDIKAGNIPARPITIFFGGKAAPAYTIAQDIIHLILCMSEVIANDPAVAPHLQVVMVENYNVTAASFLIPACDISEQISLASKEASGTGNMKFMLNGALTLGTMDGANVEIAELVGEENIYIFGEDSETVIDLYAKAAYKSSEFYAREAIKPLVDFIVSDAVLAAGNKERLERLYNELINKDWFMTLLDLEDYIKVKEQMLADYEDRDAWLDKVIVNISKAGFFSSDRTIAQYNEDIWHLN
Complex: KS3_A_2(5LRE) / Model_48(5LRE/A) = [7.9] Download859.248.16MLSLQEFVQNRYNKTIAECSNEELYLALLNYSKLASSQKPVNTGKKKVYYISAEFLIGKLLSNNLINLGLYDDVKKELAAAGKDLIEVEEVELEPSLGNGGLGRLAACFIDSIATLGLNGDGVGLNYHFGLFQQVLKNNQQETIPNAWLTEQNWLVRSSRSYQVPFADFTLTSTLYDIDVTGYETATKNRLRLFDLDSVDSSIIKDGINFDKTDIARNLTLFLYPDDSDRQGELLRIFQQYFMVSNGAQLIIDEAIEKGSNLHDLADYAVVQINDTHPSMVIPELIRLLTARGIELDEAISIVRSMTAYTNHTILAEALEKWPLEFLQEVVPHLVPIIEELDRRVKAEYKDPAVQIIDESGRVHMAHMDIHYGYSVNGVAALHTEILKNSELKAFYDLYPEKFNNKTNGITFRRWLMHANPRLSHYLDEILGDGWHHEADELEKLLSYEDKAAVKEKLESIKAHNKRKLARHLKEHQGVEINPNSIFDIQIKRLHEYKRQQMNALYVIHKYLDIKAGNIPARPITIFFGGKAAPAYTIAQDIIHLILCMSEVIANDPAVAPHLQVVMVENYNVTAASFLIPACDISEQISLASKEASGTGNMKFMLNGALTLGTMDGANVEIAELVGEENIYIFGEDSETVIDLYAKAAYKSSEFYAREAIKPLVDFIVSDAVLAAGNKERLERLYNELINKDWFMTLLDLEDYIKVKEQMLADYEDRDAWLDKVIVNISKAGFFSSDRTIAQYNEDIWHLN
Complex: KS2_A_2(5LRD) / Model_35(5LRD/A) = [7.8] Download749.138.16MLSLQEFVQNRYNKTIAECSNEELYLALLNYSKLASSQKPVNTGKKKVYYISAEFLIGKLLSNNLINLGLYDDVKKELAAAGKDLIEVEEVELEPSLGNGGLGRLAACFIDSIATLGLNGDGVGLNYHFGLFQQVLKNNQQETIPNAWLTEQNWLVRSSRSYQVPFADFTLTSTLYDIDVTGYETATKNRLRLFDLDSVDSSIIKDGINFDKTDIARNLTLFLYPDDSDRQGELLRIFQQYFMVSNGAQLIIDEAIEKGSNLHDLADYAVVQINDTHPSMVIPELIRLLTARGIELDEAISIVRSMTAYTNHTILAEALEKWPLEFLQEVVPHLVPIIEELDRRVKAEYKDPAVQIIDESGRVHMAHMDIHYGYSVNGVAALHTEILKNSELKAFYDLYPEKFNNKTNGITFRRWLMHANPRLSHYLDEILGDGWHHEADELEKLLSYEDKAAVKEKLESIKAHNKRKLARHLKEHQGVEINPNSIFDIQIKRLHEYKRQQMNALYVIHKYLDIKAGNIPARPITIFFGGKAAPAYTIAQDIIHLILCMSEVIANDPAVAPHLQVVMVENYNVTAASFLIPACDISEQISLASKEASGTGNMKFMLNGALTLGTMDGANVEIAELVGEENIYIFGEDSETVIDLYAKAAYKSSEFYAREAIKPLVDFIVSDAVLAAGNKERLERLYNELINKDWFMTLLDLEDYIKVKEQMLADYEDRDAWLDKVIVNISKAGFFSSDRTIAQYNEDIWHLN
Consensus
[pKd Mean = 8.08]
-858
(s=87)
6
(s=2)
MLSLQEFVQNRYNKTIAECSNEELYLALLNYSKLASSQKPVNTGKKKVYYISAEFLIGKLLSNNLINLGLYDDVKKELAAAGKDLIEVEEVELEPSLGNGGLGRLAACFIDSIATLGLNGDGVGLNYHFGLFQQVLKNNQQETIPNAWLTEQNWLVRSSRSYQVPFADFTLTSTLYDIDVTGYETATKNRLRLFDLDSVDSSIIKDGINFDKTDIARNLTLFLYPDDSDRQGELLRIFQQYFMVSNGAQLIIDEAIEKGSNLHDLADYAVVQINDTHPSMVIPELIRLLTARGIELDEAISIVRSMTAYTNHTILAEALEKWPLEFLQEVVPHLVPIIEELDRRVKAEYKDPAVQIIDESGRVHMAHMDIHYGYSVNGVAALHTEILKNSELKAFYDLYPEKFNNKTNGITFRRWLMHANPRLSHYLDEILGDGWHHEADELEKLLSYEDKAAVKEKLESIKAHNKRKLARHLKEHQGVEINPNSIFDIQIKRLHEYKRQQMNALYVIHKYLDIKAGNIPARPITIFFGGKAAPAYTIAQDIIHLILCMSEVIANDPAVAPHLQVVMVENYNVTAASFLIPACDISEQISLASKEASGTGNMKFMLNGALTLGTMDGANVEIAELVGEENIYIFGEDSETVIDLYAKAAYKSSEFYAREAIKPLVDFIVSDAVLAAGNKERLERLYNELINKDWFMTLLDLEDYIKVKEQMLADYEDRDAWLDKVIVNISKAGFFSSDRTIAQYNEDIWHLN



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]
GLU54OE22983346[N], 1[S], 2[P], 202[C], 3[F], 44[O],
GLU54CG1853321[N], 32[O], 132[C],
GLU54OE1306333[P], 204[C], 54[O], 44[N], 1[S],
GLU54CD2733338[N], 2[P], 190[C], 42[O], 1[F],
LEU56CD22332[O],
ASN99CG2463329[N], 2[P], 172[C], 1[F], 42[O],
ASN99OD11683316[N], 122[C], 30[O],
ASN99ND2264331[P], 189[C], 40[O], 2[F], 32[N],
LEU102CG6223359[N], 4[S], 5[P], 394[C], 160[O],
LEU102CD2506334[S], 60[N], 128[O], 310[C], 4[P],
LEU102CD1636335[P], 408[C], 2[F], 157[O], 60[N], 4[S],
LEU105CD227233103[O], 168[C], 1[N],
LEU105CG20333103[C], 100[O],
LEU105CD12013399[O], 102[C],
PHE109CE2633330[C], 33[O],
PHE109CZ663333[O], 33[C],
PHE109CE1533333[O], 20[C],
LEU223CD29339[C],
LEU223CD148334[O], 44[C],
LEU223CG243324[C],
TYR224CD233331[O], 1[F], 30[C], 1[N],
TYR224CZ143314[C],
TYR224CD1263325[C], 1[F],
TYR224CE1153315[C],
TYR224CG443341[C], 1[O], 1[F], 1[N],
TYR224CE2153315[C],
PRO225CG7337[C],
PRO225CD143314[C],
ASP226OD2893384[C], 3[F], 1[O], 1[N],
ASP226OD1109333[N], 1[O], 3[F], 102[C],
ASP226CG120332[N], 114[C], 3[F], 1[O],
ASP227OD14463396[O], 1[F], 292[C], 4[P], 4[S], 49[N],
ASP227OD247833115[O], 1[F], 296[C], 4[P], 4[S], 58[N],
ASP227CG458333[F], 102[O], 285[C], 4[P], 60[N], 4[S],
SER228OG377334[S], 35[N], 94[O], 2[F], 237[C], 5[P],
ASP229OD147331[N], 38[C], 1[P], 3[F], 4[O],
ASP229CG47333[O], 1[F], 1[P], 42[C],
ASP229OD27335[C], 1[O], 1[F],
ARG230CD85333[F], 1[O], 78[C], 3[N],
ARG230NE74331[O], 3[F], 68[C], 2[N],
ARG230CG96332[N], 90[C], 3[F], 1[O],
ARG230CZ71336[N], 62[C], 1[O], 2[F],
GLN231OE15335[C],
GLN231NE24334[C],
GLN231CG183316[C], 2[F],
GLN231CD8336[C], 2[F],
GLU233OE14334[C],
GLU233OE23333[C],
GLU233CG8338[C],
GLU233CD4334[C],
ARG236CZ156331[O], 3[F], 146[C], 6[N],
ARG236NE115332[N], 3[F], 1[O], 109[C],
ARG236CD733369[C], 2[F], 1[O], 1[N],
ARG236CG56331[N], 2[F], 1[O], 52[C],
ILE237CG14334[C],
ILE237CD12332[C],
GLN239OE1133313[C],
GLN240CG103310[C],
GLN240OE17337[C],
GLN240NE261331[O], 2[F], 57[C], 1[N],
GLN240CD243321[C], 1[O], 1[F], 1[N],
ASN274ND21063370[O], 36[C],
ASN274CG983365[O], 33[C],
ASN274OD11413369[C], 67[O], 5[N],
ASP275CG3493359[N], 4[S], 1[P], 229[C], 2[F], 54[O],
ASP275OD2414334[S], 59[N], 2[P], 261[C], 85[O], 3[F],
ASP275OD1347332[F], 57[O], 230[C], 1[P], 53[N], 4[S],
THR276OG1673360[C], 2[F], 2[O], 3[N],
THR276CG23332[C], 1[N],
HIS277ND12863327[O], 3[F], 215[C], 1[P], 3[S], 37[N],
HIS277CG2283319[N], 14[O], 3[F], 192[C],
HIS277CD2242331[S], 27[N], 14[O], 3[F], 197[C],
HIS277NE23213355[N], 4[S], 1[P], 228[C], 3[F], 30[O],
HIS277CE1339334[S], 60[N], 1[P], 227[C], 44[O], 3[F],
THR310OG11331[O],
THR310CG2743341[O], 33[C],
ASN311CG21339[N], 1[S], 7[C], 4[O],
ASN311OD1303311[C], 4[O], 11[N], 4[S],
ASN311ND229339[N], 1[S], 5[O], 14[C],
HIS312CG608334[S], 59[N], 217[O], 1[F], 5[P], 322[C],
HIS312NE244033118[O], 262[C], 1[P], 4[S], 55[N],
HIS312CE1496333[P], 271[C], 163[O], 4[S], 55[N],
HIS312CD2525334[S], 59[N], 2[P], 317[C], 143[O],
HIS312ND1577335[P], 293[C], 1[F], 217[O], 57[N], 4[S],
THR313CG2453332[P], 275[C], 110[O], 3[F], 4[S], 59[N],
THR313OG1427333[P], 236[C], 1[F], 124[O], 59[N], 4[S],
LEU315CD1103331[F], 41[O], 40[C], 1[P], 16[N], 4[S],
LEU315CG47339[N], 1[S], 10[C], 1[F], 26[O],
LEU315CD22331[O], 1[C],
GLU317CD2332[C],
GLU317CG7331[F], 6[C],
GLU317OE22332[C],
LEU319CD230334[N], 22[C], 3[O], 1[F],
LEU319CD13333[C],
LEU319CG5331[O], 1[F], 3[C],
GLU320OE2106331[O], 3[F], 99[C], 3[N],
GLU320CD112333[N], 105[C], 1[O], 3[F],
GLU320OE1833376[C], 3[F], 1[O], 3[N],
GLU320CG121333[F], 1[O], 113[C], 4[N],
TRP322CG3333[C],
TRP322CE29339[C],
TRP322NE18338[C],
TRP322CE35335[C],
TRP322CD25335[C],
TRP322CD14334[C],
TRP322CZ2193317[C], 2[F],
TRP322CZ39339[C],
ASN377ND28338[O],
VAL379CG24103324[N], 4[S], 1[F], 167[O], 214[C],
VAL379CG134533132[O], 200[C], 10[N], 3[S],
HIS383NE21473366[C], 70[O], 8[N], 3[S],
HIS383CE193331[S], 8[N], 43[O], 41[C],
HIS383ND1583340[O], 18[C],
HIS383CG653318[C], 47[O],
HIS383CD21143367[O], 47[C],
ASN408CG32833196[C], 132[O],
ASN408OD1376332[S], 18[N], 193[C], 163[O],
ASN408ND228933151[C], 137[O], 1[S],
ILE410CD12332[O],
LYS492CE3333[O],
LYS492CD5331[P], 4[O],
LYS492NZ6331[P], 5[O],
LYS492CG8332[P], 6[O],
ARG493CG1043317[N], 50[O], 33[C], 4[P],
ARG493NE35334[P], 6[C], 25[O],
ARG493CD433335[O], 4[C], 4[P],
ARG493CZ563324[O], 31[C], 1[P],
HIS495CG18333[C], 15[O],
HIS495NE21233339[O], 60[C], 1[P], 23[N],
HIS495CE11243364[C], 37[O], 23[N],
HIS495ND1433317[C], 1[F], 23[O], 2[N],
HIS495CD263338[N], 37[O], 17[C], 1[P],
TYR497CD288331[F], 49[O], 2[P], 36[C],
TYR497CD11333363[C], 1[P], 68[O], 1[F],
TYR497CE2315335[P], 158[C], 97[O], 1[F], 4[S], 50[N],
TYR497CG383336[O], 1[F], 1[C],
TYR497CE12373323[N], 127[C], 4[P], 82[O], 1[F],
TYR497CZ372335[P], 190[C], 1[F], 120[O], 52[N], 4[S],
LYS498NZ421331[F], 169[O], 201[C], 5[P], 42[N], 3[S],
LYS498CG753371[O], 1[F], 3[P],
LYS498CE2853332[N], 142[C], 4[P], 1[F], 106[O],
LYS498CD1173338[C], 4[P], 74[O], 1[F],
SER590OG313331[O],
GLU595OE1461331[F], 180[O], 232[C], 5[P], 42[N], 1[S],
GLU595CD3893327[N], 3[S], 197[C], 4[P], 1[F], 157[O],
GLU595OE2390334[P], 195[C], 159[O], 1[F], 3[S], 28[N],
GLU595CG323335[N], 169[C], 3[P], 1[F], 145[O],
SER597OG31533182[C], 133[O],
THR599OG135933156[O], 200[C], 3[P],
THR599CG234133140[O], 200[C], 1[P],
ASN601ND2643361[O], 3[C],
ASN601OD1673361[O], 6[C],
ASN601CG393339[O],
MET602CE37334[C], 33[O],
MET602SD333333[O],
MET602CG1331[O],
ASP616OD1133313[O],
ASP616OD2213321[O],
ASP616CG9339[O],
Total = 159



Download csv file of statistical distribution of contacts