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] : 1 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C3_S1
Complex: NAD_A_3(3JU8) / Model_83(3JU8/A) = [7.5] Download1299.7821.39MSNSLFINGVWLQGSGTTFVKTNPVDNQTVWSGAEATASDVEKACQAARTAFPAWARLAFAERVAIVEKFAALLEENKKHLAEVISQETSKPFWETLTEVQSMIGKVAISIRAYHQRTGESSTEMADGVASLRHRPHGVLAVFGPYNFPGHLPNGHIVPALLAGNTVVFKPSELTPWTAEETVKLWQQAGLPNGVMNLVQGGRTTGEALAASHEIDGLLFTGSANTGYHLHKQMAGAPEKILALEMGGNNALIIDEIENMDAVVNLTIQSAFVSAGQRCTCARRILVKNGAQGDAFIQRFVEVAKNLKVGRWNDEQQPFMGGVISSAAATNMMNAQQKLLELGAKSLLPMTRPQEDSSLLTPGIIDVTGVAGIPDEEYFGPLTTIQRYDSFDEALKIANATRFGLSVGLVSPKRELFDDLLIEARAGIVNWNKPLTGASSAAPFGGVGASGNHRASAFYAADYCAWPMASLESESLTLPEKLSPGIVLP
Consensus
[pKd Mean = 7.50]		-1299
(s=0)		21
(s=0)		MSNSLFINGVWLQGSGTTFVKTNPVDNQTVWSGAEATASDVEKACQAARTAFPAWARLAFAERVAIVEKFAALLEENKKHLAEVISQETSKPFWETLTEVQSMIGKVAISIRAYHQRTGESSTEMADGVASLRHRPHGVLAVFGPYNFPGHLPNGHIVPALLAGNTVVFKPSELTPWTAEETVKLWQQAGLPNGVMNLVQGGRTTGEALAASHEIDGLLFTGSANTGYHLHKQMAGAPEKILALEMGGNNALIIDEIENMDAVVNLTIQSAFVSAGQRCTCARRILVKNGAQGDAFIQRFVEVAKNLKVGRWNDEQQPFMGGVISSAAATNMMNAQQKLLELGAKSLLPMTRPQEDSSLLTPGIIDVTGVAGIPDEEYFGPLTTIQRYDSFDEALKIANATRFGLSVGLVSPKRELFDDLLIEARAGIVNWNKPLTGASSAAPFGGVGASGNHRASAFYAADYCAWPMASLESESLTLPEKLSPGIVLP



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]
PHE19CZ111[O],
PHE19CE1111[O],
VAL142O513[C], 2[O],
VAL142C513[C], 2[O],
VAL142CG1111[O],
VAL142CA111[O],
PHE143C1215[C], 5[O], 1[P], 1[N],
PHE143CE11814[N], 4[O], 10[C],
PHE143CG1814[O], 4[N], 10[C],
PHE143CZ1519[C], 3[O], 3[N],
PHE143O1215[C], 1[N], 1[P], 5[O],
PHE143CA1214[O], 2[N], 6[C],
PHE143CD21212[N], 3[O], 7[C],
PHE143CB1719[C], 5[O], 1[P], 2[N],
PHE143N712[O], 5[C],
PHE143CE21216[C], 3[O], 3[N],
PHE143CD119110[C], 5[O], 4[N],
GLY144O2218[C], 1[N], 2[P], 11[O],
GLY144CA1215[O], 2[P], 5[C],
GLY144N1215[O], 1[P], 1[N], 5[C],
GLY144C20111[O], 2[P], 1[N], 6[C],
PRO145O1415[C], 7[O], 2[P],
PRO145CA27113[C], 1[N], 2[P], 11[O],
PRO145CB31115[C], 13[O], 2[P], 1[N],
PRO145C2311[N], 2[P], 11[O], 9[C],
PRO145CG2511[N], 2[P], 8[O], 14[C],
PRO145CD22112[C], 7[O], 2[P], 1[N],
PRO145N24110[C], 11[O], 2[P], 1[N],
TYR146CE21716[C], 9[O], 2[P],
TYR146CZ1515[C], 8[O], 2[P],
TYR146CE11211[P], 6[O], 5[C],
TYR146CD1811[P], 5[O], 2[C],
TYR146C911[P], 5[O], 3[C],
TYR146CA1417[O], 2[P], 5[C],
TYR146CG1213[C], 7[O], 2[P],
TYR146CB1217[O], 2[P], 3[C],
TYR146CD21817[C], 9[O], 2[P],
TYR146O513[O], 1[P], 1[C],
TYR146N22110[O], 2[P], 1[N], 9[C],
ASN147CB17110[C], 5[O], 1[P], 1[N],
ASN147C412[O], 2[C],
ASN147CA1216[C], 1[N], 1[P], 4[O],
ASN147O212[C],
ASN147OD12211[N], 1[P], 8[O], 12[C],
ASN147ND219111[C], 6[O], 1[P], 1[N],
ASN147N1417[C], 5[O], 1[P], 1[N],
ASN147CG2111[N], 1[P], 8[O], 11[C],
PHE148CB313[C],
PHE148N813[O], 1[N], 4[C],
PHE148CG313[C],
PHE148CE2511[N], 4[C],
PHE148CD2811[N], 1[O], 6[C],
PHE148CZ313[C],
PHE148O212[C],
PHE148CD1111[C],
PHE148CE1111[C],
PHE148CA313[C],
PHE148C111[C],
HIS151CD2212[C],
LEU152CD21012[N], 1[O], 7[C],
LEU152C111[O],
LEU152CG1112[O], 2[N], 7[C],
LEU152CA514[C], 1[O],
LEU152O111[O],
LEU152N212[C],
LEU152CD11514[O], 2[N], 9[C],
LEU152CB916[C], 1[N], 2[O],
PRO153CG111[O],
HIS156NE2311[O], 2[C],
HIS156CE1211[C], 1[O],
PHE169CD1111[O],
PHE169O111[O],
PHE169CG111[O],
PHE169C111[O],
PHE169CZ111[O],
PHE169CE1211[C], 1[O],
LYS170NZ17110[C], 3[N], 4[O],
LYS170N412[O], 2[C],
LYS170O1115[C], 2[N], 4[O],
LYS170C815[C], 3[O],
LYS170CB1015[C], 3[O], 2[N],
LYS170CG1113[O], 2[N], 6[C],
LYS170CA714[C], 3[O],
LYS170CD1519[C], 3[N], 3[O],
LYS170CE1418[C], 3[O], 3[N],
PRO171CD412[O], 2[C],
PRO171CA813[O], 5[C],
PRO171O1215[O], 1[N], 6[C],
PRO171C1111[N], 5[O], 5[C],
PRO171CG211[O], 1[C],
PRO171CB412[O], 2[C],
PRO171N714[C], 3[O],
SER172N1416[C], 5[O], 2[P], 1[N],
SER172C1315[O], 1[N], 1[P], 6[C],
SER172CB1816[C], 9[O], 2[P], 1[N],
SER172OG1919[O], 2[P], 1[N], 7[C],
SER172O613[O], 3[C],
SER172CA1816[C], 9[O], 2[P], 1[N],
GLU173OE21212[O], 3[N], 7[C],
GLU173C412[O], 2[C],
GLU173N1311[N], 6[O], 6[C],
GLU173CD612[N], 1[O], 3[C],
GLU173CG1114[C], 2[N], 5[O],
GLU173OE1111[O],
GLU173CA412[C], 2[O],
GLU173CB612[O], 4[C],
GLU173O111[O],
LEU174CD1911[C], 2[P], 6[O],
LEU174N614[O], 2[C],
LEU174CA111[O],
LEU174CB311[P], 2[O],
LEU174CG514[O], 1[P],
LEU174CD2111[O],
THR175OG1212[O],
THR175CG2111[O],
VAL199O111[O],
GLY201O714[C], 2[O], 1[N],
GLY201CA111[O],
GLY201C311[C], 2[O],
GLY201N111[O],
GLY202O1515[N], 2[O], 8[C],
GLY202N211[O], 1[C],
GLY202CA815[C], 2[N], 1[O],
GLY202C1515[N], 2[O], 8[C],
ARG203NE814[N], 4[C],
ARG203CD1216[C], 5[N], 1[O],
ARG203CB1317[C], 5[N], 1[O],
ARG203N1317[C], 5[N], 1[O],
ARG203CG1311[O], 5[N], 7[C],
ARG203O1317[C], 1[O], 5[N],
ARG203CA1315[N], 1[O], 7[C],
ARG203C1317[C], 1[O], 5[N],
ARG203CZ513[N], 2[C],
THR204O211[C], 1[N],
THR204C211[C], 1[N],
THR204N914[N], 1[O], 4[C],
THR205CB111[O],
THR205CA111[O],
THR205CG2111[O],
THR205C911[O], 3[N], 5[C],
THR205O512[N], 1[O], 2[C],
THR205N211[O], 1[C],
GLY206C1615[N], 3[O], 8[C],
GLY206CA1719[C], 3[O], 5[N],
GLY206O1412[O], 5[N], 7[C],
GLY206N1613[O], 5[N], 8[C],
GLU207OE2814[N], 4[C],
GLU207CG1015[N], 5[C],
GLU207OE1613[N], 3[C],
GLU207CA915[N], 4[C],
GLU207N1315[N], 1[O], 7[C],
GLU207C612[N], 4[C],
GLU207O412[N], 2[C],
GLU207CB814[N], 4[C],
GLU207CD814[N], 4[C],
ALA208N311[C], 2[N],
LEU209CB211[N], 1[C],
LEU209CA111[C],
LEU209N211[N], 1[C],
LEU209C211[C], 1[N],
ALA210CB714[C], 3[N],
ALA210C211[C], 1[N],
ALA210N312[N], 1[C],
ALA210CA312[N], 1[C],
ALA211N111[C],
LEU218CD1211[N], 1[C],
LEU218CD2311[C], 1[O], 1[N],
LEU219O311[C], 2[O],
PHE220O1012[O], 2[N], 6[C],
PHE220CG1615[O], 1[P], 2[N], 8[C],
PHE220CD21517[C], 5[O], 1[P], 2[N],
PHE220N211[C], 1[O],
PHE220CA614[C], 2[O],
PHE220CB914[C], 1[N], 4[O],
PHE220CE127111[C], 10[O], 2[P], 4[N],
PHE220CZ33112[O], 2[P], 4[N], 15[C],
PHE220CE228114[C], 3[N], 2[P], 9[O],
PHE220CD12418[O], 2[P], 4[N], 10[C],
PHE220C1412[N], 6[O], 6[C],
THR221CA2812[N], 2[P], 9[O], 15[C],
THR221N2318[O], 1[P], 2[N], 12[C],
THR221CB27114[C], 9[O], 2[P], 2[N],
THR221C33116[C], 13[O], 2[P], 2[N],
THR221OG11319[C], 2[N], 2[O],
THR221CG225113[C], 2[N], 2[P], 8[O],
THR221O3513[N], 2[P], 13[O], 17[C],
GLY222CA3513[N], 2[P], 13[O], 17[C],
GLY222C32112[O], 2[N], 2[P], 16[C],
GLY222O29113[C], 12[O], 2[P], 2[N],
GLY222N33113[O], 2[P], 2[N], 16[C],
SER223O2118[C], 1[N], 2[P], 10[O],
SER223CA24110[C], 11[O], 2[P], 1[N],
SER223N30111[O], 2[P], 3[N], 14[C],
SER223C20110[O], 2[P], 1[N], 7[C],
SER223OG26111[O], 2[P], 2[N], 11[C],
SER223CB24111[O], 2[P], 2[N], 9[C],
ALA224O212[O],
ALA224CA814[O], 4[C],
ALA224N1617[O], 2[P], 1[N], 6[C],
ALA224C312[O], 1[C],
ALA224CB412[O], 2[C],
ASN225ND2111[O],
ASN225CA212[O],
ASN225C712[C], 2[N], 1[P], 2[O],
ASN225CG212[O],
ASN225N611[C], 1[P], 4[O],
ASN225CB411[P], 3[O],
ASN225O612[C], 1[O], 3[N],
THR226N1916[O], 1[P], 5[N], 7[C],
THR226OG128110[O], 2[P], 5[N], 11[C],
THR226O1415[N], 1[P], 2[O], 6[C],
THR226CA1915[N], 1[P], 5[O], 8[C],
THR226C1915[O], 1[P], 5[N], 8[C],
THR226CB26110[C], 5[N], 2[P], 9[O],
THR226CG22518[O], 2[P], 5[N], 10[C],
GLY227C111[O],
GLY227CA511[P], 1[N], 2[O], 1[C],
GLY227N1918[C], 5[O], 1[P], 5[N],
TYR228N111[O],
HIS229CD2814[C], 4[N],
HIS229ND1412[N], 2[C],
HIS229NE2714[C], 3[N],
HIS229N111[N],
HIS229CE1412[C], 2[N],
HIS229CA412[N], 2[C],
HIS229CB814[N], 4[C],
HIS229C412[C], 2[N],
HIS229CG814[C], 4[N],
HIS229O211[N], 1[C],
LEU230CG1216[C], 5[N], 1[O],
LEU230N714[C], 3[N],
LEU230CD11712[O], 5[N], 10[C],
LEU230CA412[N], 2[C],
LEU230CD21115[C], 1[O], 5[N],
LEU230CB612[N], 4[C],
GLN233NE2211[C], 1[N],
GLN233OE1513[N], 2[C],
GLN233CD211[C], 1[N],
LEU244O511[O], 1[N], 3[C],
LEU244C511[O], 1[N], 3[C],
LEU244CA211[C], 1[N],
GLU245CD611[O], 1[N], 4[C],
GLU245OE1311[C], 1[N], 1[O],
GLU245N815[C], 2[N], 1[O],
GLU245C1612[N], 4[O], 10[C],
GLU245O22112[C], 7[O], 1[P], 2[N],
GLU245OE2614[C], 1[N], 1[O],
GLU245CB1112[O], 2[N], 7[C],
GLU245CA1218[C], 2[N], 2[O],
GLU245CG811[O], 2[N], 5[C],
MET246O1714[O], 2[N], 11[C],
MET246CB1519[C], 2[N], 4[O],
MET246C1714[O], 2[N], 11[C],
MET246SD111[N],
MET246N1614[O], 2[N], 10[C],
MET246CA19111[C], 2[N], 6[O],
MET246CG1312[N], 4[O], 7[C],
GLY247CA17111[C], 4[O], 2[N],
GLY247O1414[O], 2[N], 8[C],
GLY247N1916[O], 2[N], 11[C],
GLY247C1614[O], 2[N], 10[C],
GLY248C412[O], 2[C],
GLY248O412[O], 2[C],
GLY248CA814[C], 2[N], 2[O],
GLY248N1513[O], 2[N], 10[C],
ASN249N111[O],
ASN250ND2111[O],
ASN250CG111[O],
ASN250OD1111[O],
GLY276O111[O],
GLN277O15110[C], 4[O], 1[N],
GLN277CB312[C], 1[O],
GLN277C1211[N], 3[O], 8[C],
GLN277CA711[O], 6[C],
ARG278CD111[C],
ARG278CG313[C],
ARG278O1319[C], 3[O], 1[N],
ARG278N715[C], 1[N], 1[O],
ARG278C13110[C], 1[N], 2[O],
ARG278CA1112[O], 1[N], 8[C],
ARG278CB513[C], 1[O], 1[N],
CYS279SG15110[C], 3[O], 2[N],
CYS279CB18111[C], 5[O], 2[N],
CYS279C1612[N], 4[O], 10[C],
CYS279O1519[C], 2[N], 4[O],
CYS279CA1714[O], 2[N], 11[C],
CYS279N17111[C], 4[O], 2[N],
THR280CB414[C],
THR280C211[O], 1[C],
THR280OG1414[C],
THR280CG2711[N], 1[O], 5[C],
THR280N1212[N], 2[O], 8[C],
THR280CA1016[C], 2[N], 2[O],
CYS281N311[O], 2[C],
ARG283CZ312[C], 1[O],
ARG283CD111[O],
ARG283NE211[C], 1[O],
ILE324CG2511[C], 1[P], 3[O],
ILE324CB111[O],
ILE324CG1212[O],
GLU377C312[O], 1[C],
GLU377N111[O],
GLU377CB612[O], 4[C],
GLU377CD1214[O], 1[N], 7[C],
GLU377OE21517[C], 6[O], 1[P], 1[N],
GLU377O311[C], 2[O],
GLU377CA412[C], 2[O],
GLU377CG915[C], 3[O], 1[N],
GLU377OE117111[C], 2[N], 4[O],
TYR378C212[O],
TYR378N111[O],
TYR378O111[O],
PHE379CE21819[C], 7[O], 1[P], 1[N],
PHE379O111[C],
PHE379CB1115[O], 1[P], 5[C],
PHE379CA612[O], 4[C],
PHE379CG1516[O], 1[P], 1[N], 7[C],
PHE379CD11719[C], 6[O], 1[P], 1[N],
PHE379CZ19110[C], 1[N], 1[P], 7[O],
PHE379CE118110[C], 6[O], 1[P], 1[N],
PHE379C312[C], 1[O],
PHE379CD21617[C], 7[O], 1[P], 1[N],
PHE379N612[O], 4[C],
PHE403CD2212[O],
PHE403CE2412[O], 2[C],
PHE403CZ212[O],
LEU405CD21218[C], 2[O], 2[N],
LEU405CB812[N], 2[O], 4[C],
LEU405N111[N],
LEU405CD11012[O], 2[N], 6[C],
LEU405O111[N],
LEU405C111[N],
LEU405CG1016[C], 2[N], 2[O],
LEU405CA211[C], 1[N],
ILE428CD1211[N], 1[O],
PHE444CE2912[N], 1[O], 6[C],
PHE444CZ916[C], 2[N], 1[O],
PHE444N111[O],
PHE444CB511[N], 1[O], 3[C],
PHE444CD1614[C], 1[N], 1[O],
PHE444CG614[C], 1[N], 1[O],
PHE444O511[O], 1[N], 3[C],
PHE444C311[N], 1[O], 1[C],
PHE444CA311[N], 1[O], 1[C],
PHE444CD2911[O], 2[N], 6[C],
PHE444CE1811[N], 1[O], 6[C],
GLY445O111[N],
GLY445C311[O], 1[N], 1[C],
GLY445CA311[C], 1[N], 1[O],
GLY445N311[C], 1[N], 1[O],
GLY446C111[N],
GLY446N411[O], 1[N], 2[C],
GLY446O111[N],
GLY446CA311[C], 1[O], 1[N],
VAL447N111[N],
ALA449O111[N],
SER450OG411[O], 1[N], 2[C],
SER450O814[C], 2[O], 2[N],
SER450CB611[N], 2[O], 3[C],
SER450CA413[C], 1[N],
SER450N111[N],
SER450C511[O], 1[N], 3[C],
GLY451CA211[C], 1[N],
GLY451C111[N],
GLY451N211[N], 1[C],
SER456CA111[O],
SER456N311[N], 1[O], 1[C],
SER456C111[O],
SER456CB311[N], 1[O], 1[C],
SER456OG211[C], 1[O],
ALA457N111[O],
Total = 371



Download csv file of statistical distribution of contacts