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 :C8_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 C8_S1
Complex: H78_A_3(3WYJ) / Model_37(3WYJ/A) = [8.5] Download2004.8435.54MFGFFKKDKAVEVEVPTQVPAHIGIIMDGNGRWAKKRMQPRVFGHKAGMEALQTVTKAANKLGVKVITVYAFSTENWTRPDQEVKFIMNLPVEFYDNYVPELHANNVKIQMIGETDRLPKQTFEALTKAEELTKNNTGLILNFALNYGGRAEITQALKLISQDVLDAKINPGDITEELIGNYLFTQHLPKDLRDPDLIIRTSGELRLSNFLPWQGAYSELYFTDTLWPDFDEAALQEAILAYNRRHRRFGGV
Complex: FPS_C_3(1X08) / Model_54(1X08/A) = [7.5] Download1026.0121.16MFGFFKKDKAVEVEVPTQVPAHIGIIMDGNGRWAKKRMQPRVFGHKAGMEALQTVTKAANKLGVKVITVYAFSTENWTRPDQEVKFIMNLPVEFYDNYVPELHANNVKIQMIGETDRLPKQTFEALTKAEELTKNNTGLILNFALNYGGRAEITQALKLISQDVLDAKINPGDITEELIGNYLFTQHLPKDLRDPDLIIRTSGELRLSNFLPWQGAYSELYFTDTLWPDFDEAALQEAILAYNRRHRRFGGV
Complex: GPP_A_6(2VG3) / Model_60(2VG3/A) = [7.4] Download920.3817.31MFGFFKKDKAVEVEVPTQVPAHIGIIMDGNGRWAKKRMQPRVFGHKAGMEALQTVTKAANKLGVKVITVYAFSTENWTRPDQEVKFIMNLPVEFYDNYVPELHANNVKIQMIGETDRLPKQTFEALTKAEELTKNNTGLILNFALNYGGRAEITQALKLISQDVLDAKINPGDITEELIGNYLFTQHLPKDLRDPDLIIRTSGELRLSNFLPWQGAYSELYFTDTLWPDFDEAALQEAILAYNRRHRRFGGV
Complex: FPP_B_4(5KH4) / Model_22(5KH4/B) = [6.3] Download1231.3623.00MFGFFKKDKAVEVEVPTQVPAHIGIIMDGNGRWAKKRMQPRVFGHKAGMEALQTVTKAANKLGVKVITVYAFSTENWTRPDQEVKFIMNLPVEFYDNYVPELHANNVKIQMIGETDRLPKQTFEALTKAEELTKNNTGLILNFALNYGGRAEITQALKLISQDVLDAKINPGDITEELIGNYLFTQHLPKDLRDPDLIIRTSGELRLSNFLPWQGAYSELYFTDTLWPDFDEAALQEAILAYNRRHRRFGGV
Complex: IPE_A_4(1X07) / Model_13(1X07/A) = [5.9] Download600.02-0.05MFGFFKKDKAVEVEVPTQVPAHIGIIMDGNGRWAKKRMQPRVFGHKAGMEALQTVTKAANKLGVKVITVYAFSTENWTRPDQEVKFIMNLPVEFYDNYVPELHANNVKIQMIGETDRLPKQTFEALTKAEELTKNNTGLILNFALNYGGRAEITQALKLISQDVLDAKINPGDITEELIGNYLFTQHLPKDLRDPDLIIRTSGELRLSNFLPWQGAYSELYFTDTLWPDFDEAALQEAILAYNRRHRRFGGV
Consensus
[pKd Mean = 7.12]		-1156
(s=470)		19
(s=11)		MFGFFKKDKAVEVEVPTQVPAHIGIIMDGNGRWAKKRMQPRVFGHKAGMEALQTVTKAANKLGVKVITVYAFSTENWTRPDQEVKFIMNLPVEFYDNYVPELHANNVKIQMIGETDRLPKQTFEALTKAEELTKNNTGLILNFALNYGGRAEITQALKLISQDVLDAKINPGDITEELIGNYLFTQHLPKDLRDPDLIIRTSGELRLSNFLPWQGAYSELYFTDTLWPDFDEAALQEAILAYNRRHRRFGGV



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]
ILE26CG2341423[C], 9[O], 2[S],
MET27CE135141[S], 3[N], 11[O], 120[C],
MET27SD120147[O], 110[C], 1[S], 2[N],
MET27CG107142[N], 2[S], 91[C], 12[O],
ASP28OD1180143[S], 25[P], 1[N], 83[O], 68[C],
ASP28CG157141[N], 3[S], 23[P], 53[C], 77[O],
ASP28OD2112143[S], 18[P], 63[O], 28[C],
ASN30CG22414107[C], 88[O], 1[N], 3[S], 25[P],
ASN30ND2223142[N], 3[S], 24[P], 114[C], 80[O],
ASN30OD121614110[C], 77[O], 1[N], 3[S], 25[P],
ARG32CZ72141[S], 13[P], 7[C], 51[O],
ARG32CG751416[P], 2[S], 53[O], 4[C],
ARG32CD661415[P], 1[S], 46[O], 4[C],
ARG32NE78146[C], 54[O], 16[P], 2[S],
TRP33CG3143[O],
LYS35CE2142[O],
LYS35CG1141[O],
LYS35NZ2142[O],
LYS35CD9148[O], 1[P],
LYS36NZ2142[O],
LYS36CE2142[O],
LYS36CD1141[O],
PRO40CG1141[O],
ARG41CG1261425[C], 74[O], 1[N], 1[S], 25[P],
ARG41NE1461440[C], 81[O], 1[N], 1[S], 23[P],
ARG41CZ1361436[C], 76[O], 1[N], 22[P], 1[S],
ARG41CD133141[S], 25[P], 1[N], 77[O], 29[C],
VAL42CG216147[C], 7[O], 2[P],
VAL42CG19142[P], 5[O], 2[C],
HIS45NE225514131[C], 91[O], 2[N], 3[S], 28[P],
HIS45CD2237142[N], 25[P], 3[S], 130[C], 77[O],
HIS45CG22514130[C], 69[O], 2[N], 3[S], 21[P],
HIS45ND12201469[O], 122[C], 24[P], 3[S], 2[N],
HIS45CE124214121[C], 88[O], 2[N], 28[P], 3[S],
LYS46CD6145[C], 1[O],
LYS46CG4143[C], 1[O],
MET49CG93144[O], 86[C], 1[S], 2[N],
MET49SD78141[N], 1[S], 72[C], 4[O],
MET49CE59142[O], 56[C], 1[N],
LEU52CG82144[O], 76[C], 1[S], 1[N],
LEU52CD1801474[C], 4[O], 1[N], 1[S],
LEU52CD2891483[C], 4[O], 1[N], 1[S],
GLN53NE23143[C],
GLN53CG6141[N], 5[C],
GLN53CD2142[C],
THR56CG21141[C],
THR56OG17147[C],
VAL69CG241141[S], 1[N], 3[O], 36[C],
VAL69CG161144[O], 55[C], 1[S], 1[N],
TYR70CD1181416[C], 2[O],
TYR70CE210141[S], 2[O], 7[C],
TYR70CZ7147[C],
TYR70CD2171414[C], 2[O], 1[S],
TYR70CG20141[O], 19[C],
TYR70CE18147[C], 1[O],
PHE72CE251141[N], 5[P], 24[C], 21[O],
PHE72CZ221411[O], 10[C], 1[P],
PHE72CE126147[O], 19[C],
PHE72CD2731440[C], 24[O], 1[N], 8[P],
PHE72CD144148[O], 32[C], 3[P], 1[N],
PHE72CG781423[O], 49[C], 5[P], 1[N],
SER73OG931410[P], 1[N], 36[O], 46[C],
THR74OG127146[C], 15[O], 6[P],
THR74CG219146[P], 1[C], 12[O],
GLU75CG2142[C],
ASN76CG591434[C], 15[O], 7[P], 3[S],
ASN76ND2641434[C], 19[O], 3[S], 8[P],
ASN76OD160147[P], 3[S], 34[C], 16[O],
THR78OG13143[C],
ARG79CZ1071435[C], 53[O], 16[P], 3[S],
ARG79CD761427[C], 35[O], 11[P], 3[S],
ARG79NE951431[C], 45[O], 16[P], 3[S],
ARG79CG481420[C], 17[O], 9[P], 2[S],
GLU83CD541417[C], 28[O], 1[S], 8[P],
GLU83OE2731424[C], 35[O], 12[P], 2[S],
GLU83OE148141[S], 10[P], 8[C], 29[O],
GLU83CG261411[C], 10[O], 5[P],
VAL84CG21141[C],
VAL84CG11141[O],
PHE86CZ11142[P], 4[C], 5[O],
PHE86CG4142[O], 1[C], 1[P],
PHE86CD15143[C], 2[O],
PHE86CE17141[P], 4[C], 2[O],
PHE86CE214142[P], 7[C], 5[O],
PHE86CD212141[P], 7[C], 4[O],
ILE87CD1921424[O], 58[C], 7[P], 2[S], 1[N],
ILE87CG2811473[C], 6[O], 1[N], 1[P],
ILE87CG182141[N], 1[P], 62[C], 18[O],
MET88SD9145[C], 3[O], 1[N],
MET88CG4142[O], 2[C],
MET88CE14141[N], 2[O], 11[C],
LEU90CD1541446[C], 6[O], 2[P],
LEU90CG631454[C], 6[O], 1[N], 2[P],
LEU90CD275142[P], 1[N], 9[O], 63[C],
PRO91CD421439[C], 2[O], 1[N],
PRO91CG48141[S], 1[N], 3[O], 43[C],
VAL92CG27146[C], 1[O],
VAL92CG12142[C],
GLU93CG1141[C],
PHE94CE281146[O], 72[C], 1[P], 1[S], 1[N],
PHE94CD279144[O], 73[C], 1[S], 1[N],
PHE94CD1541453[C], 1[O],
PHE94CZ74145[O], 67[C], 2[P],
PHE94CG67141[N], 1[S], 63[C], 2[O],
PHE94CE158143[O], 55[C],
TYR95CE27147[C],
TYR95CD25145[C],
TYR95CZ201419[C], 1[O],
TYR95CE1221420[C], 2[O],
TYR95CD115142[O], 13[C],
TYR95CG7146[C], 1[O],
ASN97ND21141[C],
TYR98CE2321427[C], 3[O], 1[N], 1[S],
TYR98CD225143[O], 20[C], 1[S], 1[N],
TYR98CG171413[C], 2[O], 1[N], 1[S],
TYR98CD117141[N], 14[C], 2[O],
TYR98CZ30141[N], 1[S], 25[C], 3[O],
TYR98CE124142[O], 20[C], 1[S], 1[N],
VAL99CG23143[C],
LEU102CD23143[C],
LEU102CD14144[C],
LEU102CG3143[C],
ILE109CG23143[C],
ILE109CG12142[C],
ILE109CD12142[C],
MET111CE141410[C], 3[O], 1[S],
MET111SD3142[C], 1[O],
THR122CG23143[C],
LEU126CD13143[C],
LEU126CG3143[C],
LEU126CD24144[C],
LEU141CD110141[O], 9[C],
LEU141CD212141[O], 11[C],
LEU141CG10149[C], 1[O],
PHE143CZ44143[O], 39[C], 1[S], 1[N],
PHE143CD137142[O], 33[C], 1[S], 1[N],
PHE143CD244141[N], 1[S], 38[C], 4[O],
PHE143CG38144[O], 32[C], 1[S], 1[N],
PHE143CE2471441[C], 4[O], 1[N], 1[S],
PHE143CE142141[S], 1[N], 2[O], 38[C],
LEU145CD124141[S], 4[O], 19[C],
LEU145CD227144[O], 20[C], 1[S], 2[N],
LEU145CG20141[S], 1[N], 4[O], 14[C],
ARG200CD1141[O],
ARG200NE13141[P], 1[S], 2[C], 9[O],
ARG200CG1141[O],
ARG200CZ22141[P], 2[S], 13[O], 6[C],
THR201OG1241411[C], 12[O], 1[S],
SER202OG76146[C], 51[O], 3[S], 16[P],
GLU204OE125146[P], 2[C], 17[O],
GLU204OE223144[C], 15[O], 4[P],
GLU204CD28147[P], 4[C], 17[O],
GLU204CG321421[O], 4[C], 7[P],
ARG206NE1141[O],
ARG206CZ2142[O],
SER208OG1141[C],
LEU226CD2371429[O], 8[P],
LEU226CD110148[O], 2[P],
LEU226CG11148[O], 3[P],
TRP227CE2781473[C], 3[O], 2[N],
TRP227CD264141[N], 1[S], 54[C], 8[O],
TRP227CE3171417[C],
TRP227CG1001477[C], 16[O], 1[N], 1[S], 5[P],
TRP227CZ253141[N], 2[O], 50[C],
TRP227CZ39149[C],
TRP227NE1108141[S], 2[N], 11[O], 94[C],
TRP227CD11271418[O], 101[C], 5[P], 1[S], 2[N],
PRO228CG42141[N], 4[P], 11[C], 26[O],
PRO228CD601433[O], 16[C], 1[S], 9[P], 1[N],
Total = 169



Download csv file of statistical distribution of contacts