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 :C2_S1
Best Complexes choosen after comparative docking [pKd > 3] : 4 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: AGP_A_6(1MOS) / Model_7(1MOS/A) = [4.5] Download620.2129.38MCGIVGGVAERCVTEILIEGLKRLEYRGYDSAGVALLNNQQILRERRVGKVANLADAVSEHQLTGAIGIAHTRWATHGKPTENNAHPHMSGKVAVVHNGIIENYQELKDDLQALGYVFTSQTDTEVVAHLVAEALKNTDSLLEAVESVVPQLKGAYALGIIHSDYPDELITVREGSPLVIGVGIGENFISSDQLALLPVTNRFIYLEEGDIARLTRTSIEVFVKGERVERPVKELDATVSSASKGEYKHYMLKEIYEQPEAIKQTISQALDGNNLRDDFLKDADADFSKLQSVQIIACGTSYHSGMIAKYWFEQLIGVPCQVEIASEFRYRSPVIVENTLYICISQSGETADTLAALRETQKRAKANNIDIQTLTICNVATSSMVRETDHHLLTLAGPEIGVASTKAFTTQLAALMLLILKIGQVKQRISNVMIEELARELWHSPKVILDTLKNDPEILRLSELFVEKQHCLFLGRGTHYPIALEGALKLKEISYIHAEGYAAGELKHGPLALVDNEMPIVILAPNDEMLDKLKSNMEEVQARGGELFVFADENSGVVEKDRQHVVHTPAVNEWLAPIIYSVPVQLLSYHVAVLRGTDVDQPRNLAKSVTVE
Complex: G6P_A_2(1MOR) / Model_9(1MOR/A) = [4.2] Download699.0629.38MCGIVGGVAERCVTEILIEGLKRLEYRGYDSAGVALLNNQQILRERRVGKVANLADAVSEHQLTGAIGIAHTRWATHGKPTENNAHPHMSGKVAVVHNGIIENYQELKDDLQALGYVFTSQTDTEVVAHLVAEALKNTDSLLEAVESVVPQLKGAYALGIIHSDYPDELITVREGSPLVIGVGIGENFISSDQLALLPVTNRFIYLEEGDIARLTRTSIEVFVKGERVERPVKELDATVSSASKGEYKHYMLKEIYEQPEAIKQTISQALDGNNLRDDFLKDADADFSKLQSVQIIACGTSYHSGMIAKYWFEQLIGVPCQVEIASEFRYRSPVIVENTLYICISQSGETADTLAALRETQKRAKANNIDIQTLTICNVATSSMVRETDHHLLTLAGPEIGVASTKAFTTQLAALMLLILKIGQVKQRISNVMIEELARELWHSPKVILDTLKNDPEILRLSELFVEKQHCLFLGRGTHYPIALEGALKLKEISYIHAEGYAAGELKHGPLALVDNEMPIVILAPNDEMLDKLKSNMEEVQARGGELFVFADENSGVVEKDRQHVVHTPAVNEWLAPIIYSVPVQLLSYHVAVLRGTDVDQPRNLAKSVTVE
Complex: G6Q_A_3(2J6H) / Model_3(2J6H/A) = [3.6] Download600.2422.58MCGIVGGVAERCVTEILIEGLKRLEYRGYDSAGVALLNNQQILRERRVGKVANLADAVSEHQLTGAIGIAHTRWATHGKPTENNAHPHMSGKVAVVHNGIIENYQELKDDLQALGYVFTSQTDTEVVAHLVAEALKNTDSLLEAVESVVPQLKGAYALGIIHSDYPDELITVREGSPLVIGVGIGENFISSDQLALLPVTNRFIYLEEGDIARLTRTSIEVFVKGERVERPVKELDATVSSASKGEYKHYMLKEIYEQPEAIKQTISQALDGNNLRDDFLKDADADFSKLQSVQIIACGTSYHSGMIAKYWFEQLIGVPCQVEIASEFRYRSPVIVENTLYICISQSGETADTLAALRETQKRAKANNIDIQTLTICNVATSSMVRETDHHLLTLAGPEIGVASTKAFTTQLAALMLLILKIGQVKQRISNVMIEELARELWHSPKVILDTLKNDPEILRLSELFVEKQHCLFLGRGTHYPIALEGALKLKEISYIHAEGYAAGELKHGPLALVDNEMPIVILAPNDEMLDKLKSNMEEVQARGGELFVFADENSGVVEKDRQHVVHTPAVNEWLAPIIYSVPVQLLSYHVAVLRGTDVDQPRNLAKSVTVE
Complex: GLP_X_2(2VF5) / Model_5(2VF5/X) = [3.2] Download647.4726.83MCGIVGGVAERCVTEILIEGLKRLEYRGYDSAGVALLNNQQILRERRVGKVANLADAVSEHQLTGAIGIAHTRWATHGKPTENNAHPHMSGKVAVVHNGIIENYQELKDDLQALGYVFTSQTDTEVVAHLVAEALKNTDSLLEAVESVVPQLKGAYALGIIHSDYPDELITVREGSPLVIGVGIGENFISSDQLALLPVTNRFIYLEEGDIARLTRTSIEVFVKGERVERPVKELDATVSSASKGEYKHYMLKEIYEQPEAIKQTISQALDGNNLRDDFLKDADADFSKLQSVQIIACGTSYHSGMIAKYWFEQLIGVPCQVEIASEFRYRSPVIVENTLYICISQSGETADTLAALRETQKRAKANNIDIQTLTICNVATSSMVRETDHHLLTLAGPEIGVASTKAFTTQLAALMLLILKIGQVKQRISNVMIEELARELWHSPKVILDTLKNDPEILRLSELFVEKQHCLFLGRGTHYPIALEGALKLKEISYIHAEGYAAGELKHGPLALVDNEMPIVILAPNDEMLDKLKSNMEEVQARGGELFVFADENSGVVEKDRQHVVHTPAVNEWLAPIIYSVPVQLLSYHVAVLRGTDVDQPRNLAKSVTVE
Consensus
[pKd Mean = 3.88]		-641
(s=37)		27
(s=2)		MCGIVGGVAERCVTEILIEGLKRLEYRGYDSAGVALLNNQQILRERRVGKVANLADAVSEHQLTGAIGIAHTRWATHGKPTENNAHPHMSGKVAVVHNGIIENYQELKDDLQALGYVFTSQTDTEVVAHLVAEALKNTDSLLEAVESVVPQLKGAYALGIIHSDYPDELITVREGSPLVIGVGIGENFISSDQLALLPVTNRFIYLEEGDIARLTRTSIEVFVKGERVERPVKELDATVSSASKGEYKHYMLKEIYEQPEAIKQTISQALDGNNLRDDFLKDADADFSKLQSVQIIACGTSYHSGMIAKYWFEQLIGVPCQVEIASEFRYRSPVIVENTLYICISQSGETADTLAALRETQKRAKANNIDIQTLTICNVATSSMVRETDHHLLTLAGPEIGVASTKAFTTQLAALMLLILKIGQVKQRISNVMIEELARELWHSPKVILDTLKNDPEILRLSELFVEKQHCLFLGRGTHYPIALEGALKLKEISYIHAEGYAAGELKHGPLALVDNEMPIVILAPNDEMLDKLKSNMEEVQARGGELFVFADENSGVVEKDRQHVVHTPAVNEWLAPIIYSVPVQLLSYHVAVLRGTDVDQPRNLAKSVTVE



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]
TYR26CD2141[O],
TYR26CE2141[O],
MET251CE242[O],
MET251SD141[O],
ILE296C242[O],
ILE296O444[O],
ALA297C31418[O], 9[C], 4[P],
ALA297CB2844[P], 7[C], 17[O],
ALA297O1046[C], 4[O],
ALA297N444[O],
ALA297CA24413[O], 7[C], 4[P],
CYS298CB53421[C], 28[O], 4[P],
CYS298SG3844[P], 21[O], 13[C],
CYS298N44426[O], 14[C], 4[P],
CYS298CA50428[O], 18[C], 4[P],
CYS298O63433[O], 24[C], 4[P], 2[N],
CYS298C6041[N], 4[P], 31[O], 24[C],
GLY299C60430[O], 24[C], 2[N], 4[P],
GLY299N5841[N], 4[P], 24[C], 29[O],
GLY299CA60430[O], 24[C], 2[N], 4[P],
GLY299O4642[P], 24[O], 20[C],
THR300CG24743[P], 1[N], 22[C], 21[O],
THR300C55422[C], 28[O], 4[P], 1[N],
THR300O38417[O], 20[C], 1[P],
THR300N62432[O], 24[C], 2[N], 4[P],
THR300OG15242[N], 26[O], 24[C],
THR300CB5842[N], 4[P], 24[C], 28[O],
THR300CA60430[O], 24[C], 4[P], 2[N],
SER301CA5244[P], 29[O], 19[C],
SER301CB51429[O], 18[C], 4[P],
SER301OG56429[O], 22[C], 4[P], 1[N],
SER301C36419[O], 13[C], 4[P],
SER301N6141[N], 4[P], 24[C], 32[O],
SER301O1944[C], 12[O], 3[P],
TYR302C141[O],
TYR302CB1347[C], 6[O],
TYR302CA1245[C], 7[O],
TYR302N3744[P], 13[C], 20[O],
HIS303CG646[O],
HIS303N545[O],
HIS303NE2343[O],
HIS303CD2242[O],
HIS303CE11043[C], 7[O],
HIS303CB444[O],
HIS303ND11349[O], 4[C],
SER304OG444[O],
ALA325CB141[O],
CYS343SG141[O],
CYS343C444[O],
ILE344CG21541[C], 10[O], 4[P],
ILE344CA1544[P], 11[O],
ILE344O3249[C], 19[O], 4[P],
ILE344CG1141[O],
ILE344CB1248[O], 4[P],
ILE344N1148[O], 3[P],
ILE344C2544[P], 4[C], 17[O],
SER345CB3044[P], 9[C], 17[O],
SER345OG3744[P], 11[C], 22[O],
SER345C3444[P], 19[O], 11[C],
SER345CA36420[O], 12[C], 4[P],
SER345O2444[P], 4[C], 16[O],
SER345N2544[P], 17[O], 4[C],
GLN346OE11244[P], 8[O],
GLN346O20416[O], 4[P],
GLN346N4544[P], 27[O], 14[C],
GLN346NE24144[P], 1[N], 22[O], 14[C],
GLN346C2644[P], 17[O], 5[C],
GLN346CD2341[C], 18[O], 4[P],
GLN346CG4144[P], 1[N], 23[O], 13[C],
GLN346CB55423[C], 27[O], 1[N], 4[P],
GLN346CA4044[P], 23[O], 13[C],
SER347CB3844[P], 14[C], 20[O],
SER347C2044[P], 16[O],
SER347OG4244[P], 17[C], 21[O],
SER347N37421[O], 12[C], 4[P],
SER347CA2444[P], 4[C], 16[O],
SER347O17413[O], 4[P],
GLY348N2343[C], 16[O], 4[P],
GLY348CA2044[P], 16[O],
GLY348O848[O],
GLY348C1844[P], 14[O],
GLU349CA1544[P], 11[O],
GLU349CG444[O],
GLU349C1744[P], 12[O], 1[C],
GLU349CB1248[O], 4[P],
GLU349N2044[P], 16[O],
GLU349O1444[P], 10[O],
THR350CB42424[O], 14[C], 4[P],
THR350N3046[C], 20[O], 4[P],
THR350C22414[O], 4[C], 4[P],
THR350CG24644[P], 25[O], 17[C],
THR350O1844[P], 2[C], 12[O],
THR350CA34420[O], 10[C], 4[P],
THR350OG151420[C], 27[O], 4[P],
ALA351N1844[P], 1[C], 13[O],
ASP352CB141[C],
ASP352N444[O],
ASP352C141[O],
ASP352OD2342[C], 1[O],
THR353OG129418[O], 7[C], 4[P],
THR353C444[O],
THR353N541[C], 4[O],
THR353CB2344[C], 15[O], 4[P],
THR353CG223416[O], 3[C], 4[P],
THR353CA444[O],
LEU354N444[O],
ILE376O948[O], 1[P],
CYS377CB242[O],
CYS377SG1543[P], 12[O],
CYS377CA444[O],
ASN378N848[O],
ASN378CB848[O],
VAL379CG2343[O],
VAL379CB141[O],
MET384CE343[O],
MET384CB343[O],
MET384SD444[O],
MET384CG947[O], 2[P],
GLU399OE2544[O], 1[C],
GLU399CG242[O],
GLU399CD844[O], 3[C], 1[N],
GLU399OE13741[N], 4[P], 19[O], 13[C],
GLY401CA241[O], 1[N],
GLY401C1648[C], 6[O], 2[N],
GLY401O1648[C], 6[O], 2[N],
VAL402CG135415[O], 18[C], 2[N],
VAL402O51424[C], 25[O], 2[N],
VAL402CG21347[C], 4[O], 2[N],
VAL402CA2648[O], 16[C], 2[N],
VAL402C3742[N], 17[O], 18[C],
VAL402CB2242[N], 12[C], 8[O],
VAL402N1642[N], 6[O], 8[C],
ALA403CB2642[N], 13[C], 11[O],
ALA403O21411[C], 8[O], 2[N],
ALA403C3342[N], 14[O], 17[C],
ALA403CA3642[N], 16[O], 18[C],
ALA403N3242[N], 16[C], 14[O],
SER404N4142[N], 21[C], 18[O],
SER404CB5842[N], 4[P], 28[O], 24[C],
SER404CA3542[N], 16[O], 17[C],
SER404C23412[C], 10[O], 1[N],
SER404O21410[O], 10[C], 1[N],
SER404OG56424[C], 26[O], 2[N], 4[P],
THR405CG2343[O],
THR405CA343[O],
THR405CB141[O],
THR405N941[N], 5[O], 3[C],
ALA407O444[O],
ALA407CA444[O],
ALA407C545[O],
ALA407CB1941[C], 14[O], 4[P],
PHE408CA242[O],
PHE408CD1746[O], 1[C],
PHE408N545[O],
PHE408CG242[O],
PHE408CB847[O], 1[C],
GLN411CG444[O],
GLN411OE119413[O], 2[C], 4[P],
GLN411CD19415[O], 4[P],
GLN411NE23147[C], 20[O], 4[P],
GLU485CA141[O],
GLU485OE220411[O], 8[C], 1[N],
GLU485OE123411[O], 12[C],
GLU485O242[O],
GLU485CG441[C], 3[O],
GLU485CD1645[C], 11[O],
GLU485C141[O],
LEU488CB1347[O], 6[C],
LEU488CA644[O], 2[C],
LEU488C944[C], 5[O],
LEU488O944[C], 5[O],
LEU488N141[O],
LEU488CD13042[N], 14[C], 14[O],
LEU488CG27412[O], 14[C], 1[N],
LEU488CD24042[N], 22[C], 16[O],
LYS489CD1041[N], 4[C], 5[O],
LYS489CE2141[N], 10[C], 10[O],
LYS489CB442[O], 2[C],
LYS489N642[C], 4[O],
LYS489CA542[C], 3[O],
LYS489NZ2641[N], 13[C], 12[O],
LYS489CG543[O], 2[C],
LYS489C341[C], 2[O],
LYS489O341[C], 2[O],
GLU492N341[C], 2[O],
GLU492OE242422[C], 18[O], 2[N],
GLU492CD38420[C], 16[O], 2[N],
GLU492CA542[O], 3[C],
GLU492OE131416[C], 13[O], 2[N],
GLU492C341[C], 2[O],
GLU492CG3142[N], 16[C], 13[O],
GLU492CB1748[O], 7[C], 2[N],
ILE493CG2342[O], 1[C],
ILE493N141[O],
PRO602CD341[O], 2[N],
PRO602CG742[N], 2[C], 3[O],
ASN604O242[O],
LEU605CG2047[O], 11[C], 2[N],
LEU605CD12249[O], 11[C], 2[N],
LEU605C1242[N], 4[O], 6[C],
LEU605O841[N], 4[C], 3[O],
LEU605CD21947[O], 10[C], 2[N],
LEU605CB1846[O], 10[C], 2[N],
LEU605N443[O], 1[N],
LEU605CA1045[C], 3[O], 2[N],
ALA606C3742[N], 22[C], 13[O],
ALA606CA1942[N], 8[O], 9[C],
ALA606O52424[O], 24[C], 2[P], 2[N],
ALA606N2042[N], 9[C], 9[O],
ALA606CB1442[N], 6[C], 6[O],
LYS607NZ54422[C], 26[O], 2[N], 4[P],
LYS607CA50421[O], 23[C], 4[P], 2[N],
LYS607CE50419[C], 25[O], 4[P], 2[N],
LYS607C6344[P], 2[N], 33[O], 24[C],
LYS607CG38418[O], 15[C], 3[P], 2[N],
LYS607CD48418[C], 25[O], 3[P], 2[N],
LYS607N3242[N], 13[O], 17[C],
LYS607CB30412[C], 16[O], 2[N],
LYS607O6444[P], 2[N], 34[O], 24[C],
SER608C4542[N], 4[P], 19[O], 20[C],
SER608O2743[P], 1[N], 15[O], 8[C],
SER608CA5844[P], 2[N], 30[O], 22[C],
SER608OG38412[C], 21[O], 4[P], 1[N],
SER608N55422[C], 27[O], 4[P], 2[N],
SER608CB5042[N], 4[P], 19[C], 25[O],
VAL609CG24543[P], 2[N], 22[C], 18[O],
VAL609CA3944[P], 1[N], 19[O], 15[C],
VAL609CB37417[C], 17[O], 2[P], 1[N],
VAL609N51421[C], 24[O], 4[P], 2[N],
VAL609CG11246[C], 6[O],
VAL609O3144[P], 18[O], 9[C],
VAL609C2943[P], 18[O], 8[C],
THR610CG2242[O],
THR610N343[O],
Total = 234



Download csv file of statistical distribution of contacts