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] : 4 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: NHD_E_5(1DRW) / Model_6(1DRW/A) = [8.7] Download1582.3522.48MSAAPRIGILGAGGRMGRTLIQAVQQAGYQLAAAVERPESSLVGTDAGELAGIGSVGVKVSGSLADVLKDCDVIIDFTAPAATAQHLKLCREAGVAMVIGTTGMSDEQKAELDEAATHIPVVYAANYSVGVNVSIKLLELAAKVFGDTVDIEVIEAHHRHKVDAPSGTALMMGEAIADTLGRNLKEVAVYGREGHTGPRDRQTIGFETIRGGDIVGEHTVMFIGEGERVEVTHKATNRMNFAAGAVRAAAWVVGREARKYDMKDVLGLNDVQV
Complex: NDP_E_5(1DIH) / Model_3(1DIH/A) = [8.5] Download1450.7520.07MSAAPRIGILGAGGRMGRTLIQAVQQAGYQLAAAVERPESSLVGTDAGELAGIGSVGVKVSGSLADVLKDCDVIIDFTAPAATAQHLKLCREAGVAMVIGTTGMSDEQKAELDEAATHIPVVYAANYSVGVNVSIKLLELAAKVFGDTVDIEVIEAHHRHKVDAPSGTALMMGEAIADTLGRNLKEVAVYGREGHTGPRDRQTIGFETIRGGDIVGEHTVMFIGEGERVEVTHKATNRMNFAAGAVRAAAWVVGREARKYDMKDVLGLNDVQV
Complex: NAD_D_12(1ARZ) / Model_22(1ARZ/D) = [7.4] Download1612.4720.30MSAAPRIGILGAGGRMGRTLIQAVQQAGYQLAAAVERPESSLVGTDAGELAGIGSVGVKVSGSLADVLKDCDVIIDFTAPAATAQHLKLCREAGVAMVIGTTGMSDEQKAELDEAATHIPVVYAANYSVGVNVSIKLLELAAKVFGDTVDIEVIEAHHRHKVDAPSGTALMMGEAIADTLGRNLKEVAVYGREGHTGPRDRQTIGFETIRGGDIVGEHTVMFIGEGERVEVTHKATNRMNFAAGAVRAAAWVVGREARKYDMKDVLGLNDVQV
Complex: A3D_E_5(1DRV) / Model_5(1DRV/A) = [6.8] Download1497.3321.78MSAAPRIGILGAGGRMGRTLIQAVQQAGYQLAAAVERPESSLVGTDAGELAGIGSVGVKVSGSLADVLKDCDVIIDFTAPAATAQHLKLCREAGVAMVIGTTGMSDEQKAELDEAATHIPVVYAANYSVGVNVSIKLLELAAKVFGDTVDIEVIEAHHRHKVDAPSGTALMMGEAIADTLGRNLKEVAVYGREGHTGPRDRQTIGFETIRGGDIVGEHTVMFIGEGERVEVTHKATNRMNFAAGAVRAAAWVVGREARKYDMKDVLGLNDVQV
Consensus
[pKd Mean = 7.85]		-1535
(s=64)		21
(s=1)		MSAAPRIGILGAGGRMGRTLIQAVQQAGYQLAAAVERPESSLVGTDAGELAGIGSVGVKVSGSLADVLKDCDVIIDFTAPAATAQHLKLCREAGVAMVIGTTGMSDEQKAELDEAATHIPVVYAANYSVGVNVSIKLLELAAKVFGDTVDIEVIEAHHRHKVDAPSGTALMMGEAIADTLGRNLKEVAVYGREGHTGPRDRQTIGFETIRGGDIVGEHTVMFIGEGERVEVTHKATNRMNFAAGAVRAAAWVVGREARKYDMKDVLGLNDVQV



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]
ILE9O545[O],
ILE9CG2242[O],
ILE9C242[O],
LEU10CB4248[O], 12[N], 22[C],
LEU10C54413[O], 10[N], 31[C],
LEU10N945[O], 1[C], 3[N],
LEU10CD21447[C], 7[N],
LEU10CG1642[O], 7[N], 7[C],
LEU10CA3649[N], 8[O], 19[C],
LEU10O5449[N], 17[O], 28[C],
LEU10CD11848[N], 2[O], 8[C],
GLY11C7946[P], 28[O], 9[N], 36[C],
GLY11N7241[P], 40[C], 15[N], 16[O],
GLY11O8949[P], 37[O], 8[N], 35[C],
GLY11CA9346[P], 29[O], 16[N], 42[C],
ALA12CB1246[C], 6[O],
ALA12CA3141[N], 17[C], 13[O],
ALA12N52426[C], 8[N], 17[O], 1[P],
ALA12O1848[O], 10[C],
ALA12C34416[O], 18[C],
GLY13O61420[C], 34[O], 7[P],
GLY13C6348[P], 20[C], 1[N], 34[O],
GLY13N4842[N], 23[O], 20[C], 3[P],
GLY13CA4941[N], 20[C], 24[O], 4[P],
GLY14CA8449[P], 42[O], 4[N], 29[C],
GLY14N7844[N], 40[O], 25[C], 9[P],
GLY14O68422[C], 38[O], 8[P],
GLY14C74425[C], 41[O], 8[P],
ARG15O4148[C], 25[O], 8[P],
ARG15CD4648[P], 28[O], 10[C],
ARG15CZ5448[P], 28[O], 18[C],
ARG15NE60424[C], 28[O], 8[P],
ARG15CG62424[C], 30[O], 8[P],
ARG15CB5548[P], 29[O], 18[C],
ARG15C7048[P], 35[O], 27[C],
ARG15N7548[P], 40[O], 27[C],
ARG15CA5848[P], 32[O], 18[C],
MET16C6841[N], 28[C], 31[O], 8[P],
MET16CA9244[N], 35[O], 45[C], 8[P],
MET16CB11144[N], 55[C], 44[O], 8[P],
MET16N9344[N], 41[C], 40[O], 8[P],
MET16CG11047[N], 42[O], 53[C], 8[P],
MET16SD8547[N], 44[C], 29[O], 5[P],
MET16CE7244[P], 41[C], 7[N], 20[O],
MET16O2944[P], 17[O], 8[C],
GLY17O444[O],
GLY17C1343[C], 10[O],
GLY17N68424[C], 36[O], 8[P],
GLY17CA4848[P], 25[O], 15[C],
ARG18NE545[O],
ARG18CB242[O],
ARG18CA242[O],
ARG18CD646[O],
ARG18CZ141[O],
ARG18N1542[C], 13[O],
ARG18CG444[O],
THR19OG1543[C], 2[O],
THR19N141[O],
THR19CG2141[O],
LEU20CD11948[O], 1[N], 9[C], 1[P],
LEU20CG242[O],
VAL35O3445[N], 11[O], 18[C],
VAL35C29415[C], 5[N], 9[O],
VAL35CG1542[N], 3[C],
VAL35CA541[C], 1[O], 3[N],
VAL35CG22247[N], 6[O], 9[C],
VAL35CB1041[O], 5[N], 4[C],
GLU36C61413[O], 16[N], 31[C], 1[P],
GLU36OE169415[N], 33[C], 19[O], 2[P],
GLU36CB4247[N], 21[C], 13[O], 1[P],
GLU36CA58431[C], 12[N], 14[O], 1[P],
GLU36N36410[N], 17[C], 9[O],
GLU36CD6841[P], 14[N], 35[C], 18[O],
GLU36CG4641[P], 13[O], 6[N], 26[C],
GLU36O48422[C], 14[N], 11[O], 1[P],
GLU36OE27342[P], 12[N], 36[C], 23[O],
ARG37O29411[C], 7[O], 10[N], 1[P],
ARG37CD76417[O], 19[N], 39[C], 1[P],
ARG37N69417[N], 16[O], 35[C], 1[P],
ARG37CB7241[P], 36[C], 19[N], 16[O],
ARG37CG7541[P], 19[N], 17[O], 38[C],
ARG37C4641[P], 14[N], 23[C], 8[O],
ARG37CZ6841[P], 19[N], 34[C], 14[O],
ARG37NE7441[P], 19[N], 16[O], 38[C],
ARG37CA68418[N], 16[O], 33[C], 1[P],
PRO38CA543[C], 2[N],
PRO38CG21410[N], 2[O], 9[C],
PRO38CB341[N], 2[C],
PRO38CD41416[N], 7[O], 17[C], 1[P],
PRO38N3647[O], 13[N], 15[C], 1[P],
GLU39CA242[O],
GLU39CB342[O], 1[P],
GLU39C242[O],
GLU39CD242[O],
GLU39N242[O],
GLU39OE1443[O], 1[P],
GLU39CG242[O],
SER40C242[O],
SER40CB1141[P], 4[C], 1[N], 5[O],
SER40CA641[P], 5[O],
SER40OG1642[N], 6[O], 8[C],
SER40N541[P], 4[O],
SER41N141[O],
LEU42CD1545[O],
LEU42CB242[O],
LEU42CG242[O],
LEU50CD1141[O],
GLY62O141[C],
ASP76OD165414[N], 12[O], 39[C],
ASP76O4649[O], 7[N], 30[C],
ASP76CB141[O],
ASP76C4044[N], 22[C], 14[O],
ASP76OD21748[N], 9[C],
ASP76CA1247[C], 5[O],
ASP76CG2546[O], 11[C], 8[N],
ASP76N141[O],
PHE77CB11548[P], 57[C], 7[N], 43[O],
PHE77C14448[P], 72[C], 16[N], 48[O],
PHE77CE28044[P], 45[C], 7[N], 24[O],
PHE77CE15447[N], 39[C], 8[O],
PHE77CD28847[N], 45[C], 32[O], 4[P],
PHE77N7544[P], 24[O], 5[N], 42[C],
PHE77CZ5847[N], 42[C], 9[O],
PHE77CG8844[P], 31[O], 7[N], 46[C],
PHE77CA11647[P], 40[O], 9[N], 60[C],
PHE77CD171419[O], 7[N], 45[C],
PHE77O145416[N], 52[O], 69[C], 8[P],
THR78O149423[N], 52[O], 66[C], 8[P],
THR78CB12148[P], 39[O], 19[N], 55[C],
THR78CG210544[P], 19[N], 31[O], 51[C],
THR78OG110644[P], 52[C], 19[N], 31[O],
THR78CA14348[P], 52[O], 23[N], 60[C],
THR78C144423[N], 52[O], 61[C], 8[P],
THR78N14248[P], 46[O], 20[N], 68[C],
ALA79C67438[C], 19[N], 10[O],
ALA79CB9842[P], 19[N], 25[O], 52[C],
ALA79CA107458[C], 19[N], 29[O], 1[P],
ALA79O62419[N], 9[O], 34[C],
ALA79N12848[P], 60[C], 19[N], 41[O],
PRO80N4746[O], 14[N], 27[C],
PRO80CB544[O], 1[N],
PRO80CD36420[C], 9[O], 7[N],
PRO80CG945[O], 1[N], 3[C],
PRO80C2141[O], 10[C], 10[N],
PRO80O1447[C], 1[O], 6[N],
PRO80CA2047[C], 5[O], 8[N],
ALA81C37417[N], 1[O], 19[C],
ALA81CB3141[O], 18[C], 12[N],
ALA81N2841[O], 16[C], 11[N],
ALA81O2841[O], 13[N], 14[C],
ALA81CA30412[N], 1[O], 17[C],
ALA82N44422[C], 19[N], 3[O],
ALA82CB59433[C], 19[N], 7[O],
ALA82O31416[C], 1[O], 14[N],
ALA82CA48419[N], 24[C], 5[O],
ALA82C4041[O], 19[N], 20[C],
THR83C944[C], 5[N],
THR83CB1044[C], 6[N],
THR83N4041[O], 19[N], 20[C],
THR83CA2641[O], 10[N], 15[C],
THR83OG143410[O], 11[N], 22[C],
ALA84N641[C], 5[N],
GLN85C141[N],
GLN85CA645[N], 1[C],
GLN85NE21648[C], 1[O], 7[N],
GLN85CB1641[O], 7[N], 8[C],
GLN85N943[C], 1[O], 5[N],
GLN85OE12741[O], 14[C], 12[N],
GLN85CG1446[N], 1[O], 7[C],
GLN85CD1848[N], 1[O], 9[C],
HIS86NE24845[O], 19[N], 24[C],
HIS86CD238419[C], 16[N], 3[O],
HIS86CE13641[O], 17[N], 18[C],
HIS86N844[N], 4[C],
HIS86ND12841[O], 11[N], 16[C],
HIS86CA141[N],
HIS86CG2441[O], 9[N], 14[C],
HIS86CB744[C], 3[N],
ILE99CG2943[O], 3[C], 3[N],
ILE99CA543[N], 1[O], 1[C],
ILE99O3047[O], 6[N], 17[C],
ILE99C32417[C], 7[N], 8[O],
ILE99CB141[N],
ILE99N241[C], 1[N],
GLY100N61442[C], 7[N], 12[O],
GLY100CA6847[N], 16[O], 45[C],
GLY100C72420[O], 7[N], 45[C],
GLY100O7542[P], 7[N], 45[C], 21[O],
THR101CA7241[P], 7[N], 19[O], 45[C],
THR101C6947[N], 43[C], 19[O],
THR101CB5347[N], 16[O], 30[C],
THR101N72445[C], 7[N], 20[O],
THR101CG246425[C], 4[N], 17[O],
THR101O5847[N], 14[O], 37[C],
THR101OG15941[P], 6[N], 31[C], 21[O],
THR102N6847[N], 16[O], 45[C],
THR102O4344[N], 14[O], 25[C],
THR102CA6047[N], 14[O], 39[C],
THR102C40412[O], 6[N], 22[C],
THR102CB7047[N], 44[C], 19[O],
THR102CG27147[N], 19[O], 45[C],
THR102OG16941[P], 7[N], 45[C], 16[O],
GLY103N2441[N], 14[C], 9[O],
GLY103C444[O],
GLY103CA1446[C], 8[O],
GLY103O141[O],
MET104N343[O],
TYR123O141[N],
TYR123CD1341[C], 2[N],
TYR123CA342[N], 1[C],
TYR123C443[N], 1[C],
TYR123CZ241[C], 1[N],
TYR123CE2141[N],
TYR123CE1443[N], 1[C],
ALA124N1244[O], 3[N], 5[C],
ALA124CB1444[O], 3[N], 7[C],
ALA124C2544[O], 5[N], 16[C],
ALA124O3647[O], 7[N], 22[C],
ALA124CA1649[C], 3[N], 4[O],
ALA125O49432[C], 7[N], 10[O],
ALA125CB25416[C], 5[N], 4[O],
ALA125N24416[C], 4[N], 4[O],
ALA125CA3245[O], 6[N], 21[C],
ALA125C42429[C], 6[O], 7[N],
ASN126CB2644[O], 4[N], 18[C],
ASN126ND22643[N], 19[C], 4[O],
ASN126C29421[C], 4[N], 4[O],
ASN126CA35424[C], 4[O], 7[N],
ASN126OD12744[N], 19[C], 4[O],
ASN126CG2744[O], 4[N], 19[C],
ASN126O2144[O], 3[N], 14[C],
ASN126N3347[N], 4[O], 22[C],
TYR127CE22945[N], 5[O], 19[C],
TYR127C2043[N], 4[O], 13[C],
TYR127CA28421[C], 3[N], 4[O],
TYR127CD227419[C], 4[N], 4[O],
TYR127CZ4047[N], 25[C], 8[O],
TYR127O2043[N], 13[C], 4[O],
TYR127CD14247[N], 28[C], 7[O],
TYR127N3544[O], 7[N], 24[C],
TYR127CB3544[O], 24[C], 7[N],
TYR127CG3747[N], 4[O], 26[C],
TYR127CE14748[O], 7[N], 32[C],
SER128N2043[N], 4[O], 13[C],
SER128CA1045[C], 1[N], 4[O],
SER128O444[O],
SER128OG544[O], 1[C],
SER128C444[O],
SER128CB844[O], 4[C],
VAL131CG2141[O],
VAL131CB141[O],
ASN132ND2544[O], 1[N],
HIS157CG141[O],
HIS157NE2841[N], 1[O], 6[C],
HIS157ND1141[O],
HIS157CB141[O],
HIS157CD2644[C], 1[N], 1[O],
HIS157CE1141[O],
HIS158ND1544[O], 1[P],
HIS158CE11342[P], 7[O], 4[C],
HIS158CD2641[P], 3[O], 2[C],
HIS158NE21441[N], 6[O], 5[C], 2[P],
HIS158CG141[O],
HIS160ND1242[O],
HIS160CA141[O],
HIS160NE2141[O],
HIS160CB644[O], 2[P],
HIS160O644[O], 2[P],
HIS160CD2141[O],
HIS160CE1141[O],
HIS160C441[P], 3[O],
HIS160CG241[O], 1[P],
LYS161CD1046[C], 1[N], 3[O],
LYS161CG1041[N], 5[C], 4[O],
LYS161C342[C], 1[O],
LYS161CA942[C], 6[O], 1[P],
LYS161CE1441[N], 4[O], 9[C],
LYS161CB644[O], 2[C],
LYS161N545[O],
LYS161NZ1942[N], 11[C], 5[O], 1[P],
VAL162N644[O], 2[C],
VAL162CG1141[O],
VAL162CA242[O],
VAL162CB141[O],
VAL162C242[O],
VAL162CG2642[C], 4[O],
ASP163CA242[O],
ASP163CG843[O], 1[N], 4[C],
ASP163OD21041[N], 3[O], 6[C],
ASP163CB442[O], 2[C],
ASP163C141[O],
ASP163OD11141[N], 4[O], 6[C],
ASP163O141[O],
ASP163N442[C], 2[O],
SER166CA141[O],
SER166C141[O],
SER166CB141[O],
GLY167CA441[N], 2[C], 1[O],
GLY167C241[O], 1[N],
GLY167N742[N], 3[C], 2[O],
THR168CG2341[N], 1[O], 1[C],
THR168CA241[N], 1[C],
THR168OG11247[C], 2[N], 3[O],
THR168CB541[O], 1[N], 3[C],
THR168N541[N], 1[O], 3[C],
VAL215C141[C],
VAL215CG1242[C],
VAL215O343[C],
ARG238N242[C],
ARG238CB22414[C], 7[O], 1[N],
ARG238CG3442[P], 18[C], 11[O], 3[N],
ARG238C949[C],
ARG238CA11411[C],
ARG238O20416[C], 4[O],
ARG238NE4545[P], 22[C], 2[N], 16[O],
ARG238CD39418[C], 13[O], 4[N], 4[P],
ARG238CZ6443[N], 27[C], 27[O], 7[P],
ASN240C1044[O], 6[C],
ASN240O444[O],
PHE241C3144[O], 23[C], 4[N],
PHE241CD24047[N], 5[O], 28[C],
PHE241CE13644[O], 7[N], 25[C],
PHE241CE237426[C], 4[O], 7[N],
PHE241CB4147[N], 6[O], 28[C],
PHE241O29422[C], 3[N], 4[O],
PHE241N2244[O], 1[N], 17[C],
PHE241CZ36425[C], 4[O], 7[N],
PHE241CD13644[O], 25[C], 7[N],
PHE241CG4045[O], 7[N], 28[C],
PHE241CA3544[O], 25[C], 6[N],
ALA242N2144[O], 17[C],
ALA242CA843[O], 5[C],
GLY244N242[O],
GLY244CA343[O],
GLY244C343[O],
ALA245CA343[O],
ALA245CB1443[N], 7[C], 4[O],
ALA245N541[C], 4[O],
MET262CE342[O], 1[N],
MET262CG543[O], 1[N], 1[C],
MET262SD242[O],
Total = 341



Download csv file of statistical distribution of contacts