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] : 1 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: NAD_A_5(4KUG) / Model_20(4KUG/A) = [9.8] Download2031.8724.34MIHAGNAITVQMLADGIAEFRFDLQGESVNKFNRATIEDFKAAIAAVKANNDIKGLVVTSGKSTFIVGADITEFGQNFAQGEKAIVDWLMPVHEIFNSFEDLDLPKVAAINGIALGGGFEMCLVCDYRVMSEAAQVGLPEIKLGIYPGFGGSVRLSRLIGIDNAVEWMAMATPKKPAAALKDGAVDAVVAADKLLDAATDLVKQAISGRLNWKAKRQEKLEAVKLNPLEQMMAFNTAKGAVLAKANPAQYPAPKLLLDSLQAGASLARDEALKAEAEGFAKAAVTPQAEALIGLFINDQVVKKASKQHEKGAHPVNQAAVLGAGIMGGGIAYQAASKGTPIIMKDIGNPQLALGMKEANNLLTKQVERKKMKPAQMGETLARIRPTLSYEEFKEVDIVIEAVTENPKVKEIVLAETEKNVRENTIIASNTSTISITRLAKALQRPENFVGMHFFNPVHMMPLVEVIRGEKTSEEAIATTVVLAQKMGKTPIVVNDCPGFLVNRVLFPYFGAFDLLVKDGADFQQIDNVMSKFGWPMGPAYLIDVVGIDTGVHGAEVMAEGFPDRMKPDYKGAIEAMYEAKRLGQKNDVGFYKYELDKKGKKAKTVDPTAYEVIAPFVTGEKREFDNQEIIDRMMLALCNETARCLEDNIVATASEADMAMIMGIGFPPFRGGPCRYIDQTGVAEYVALCDKYAHLGKAYEAPQMLRDMAANNKKFYG
Consensus
[pKd Mean = 9.80]		-2031
(s=0)		24
(s=0)		MIHAGNAITVQMLADGIAEFRFDLQGESVNKFNRATIEDFKAAIAAVKANNDIKGLVVTSGKSTFIVGADITEFGQNFAQGEKAIVDWLMPVHEIFNSFEDLDLPKVAAINGIALGGGFEMCLVCDYRVMSEAAQVGLPEIKLGIYPGFGGSVRLSRLIGIDNAVEWMAMATPKKPAAALKDGAVDAVVAADKLLDAATDLVKQAISGRLNWKAKRQEKLEAVKLNPLEQMMAFNTAKGAVLAKANPAQYPAPKLLLDSLQAGASLARDEALKAEAEGFAKAAVTPQAEALIGLFINDQVVKKASKQHEKGAHPVNQAAVLGAGIMGGGIAYQAASKGTPIIMKDIGNPQLALGMKEANNLLTKQVERKKMKPAQMGETLARIRPTLSYEEFKEVDIVIEAVTENPKVKEIVLAETEKNVRENTIIASNTSTISITRLAKALQRPENFVGMHFFNPVHMMPLVEVIRGEKTSEEAIATTVVLAQKMGKTPIVVNDCPGFLVNRVLFPYFGAFDLLVKDGADFQQIDNVMSKFGWPMGPAYLIDVVGIDTGVHGAEVMAEGFPDRMKPDYKGAIEAMYEAKRLGQKNDVGFYKYELDKKGKKAKTVDPTAYEVIAPFVTGEKREFDNQEIIDRMMLALCNETARCLEDNIVATASEADMAMIMGIGFPPFRGGPCRYIDQTGVAEYVALCDKYAHLGKAYEAPQMLRDMAANNKKFYG



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]
LEU321CD2613[C], 3[N],
LEU321O714[C], 1[O], 2[N],
LEU321CA412[C], 2[N],
LEU321N111[C],
LEU321CB612[N], 4[C],
LEU321C711[O], 3[N], 3[C],
LEU321CG412[C], 2[N],
LEU321CD1111[C],
GLY322CA1513[N], 4[O], 8[C],
GLY322O211[C], 1[O],
GLY322C1113[O], 1[N], 7[C],
GLY322N1013[N], 1[O], 6[C],
ALA323C613[O], 3[C],
ALA323O212[O],
ALA323CA311[O], 2[C],
ALA323CB111[O],
ALA323N1015[C], 4[O], 1[N],
GLY324O413[O], 1[P],
GLY324N1211[P], 6[O], 5[C],
GLY324C912[C], 5[O], 2[P],
GLY324CA1212[P], 7[O], 3[C],
ILE325CA816[O], 2[P],
ILE325N911[C], 2[P], 6[O],
ILE325CB1016[O], 2[P], 1[N], 1[C],
ILE325CG1715[O], 2[P],
ILE325CG2711[N], 1[P], 4[O], 1[C],
ILE325C514[O], 1[P],
ILE325CD11012[P], 1[N], 6[O], 1[C],
ILE325O111[O],
MET326O111[O],
MET326SD1314[O], 1[P], 2[N], 6[C],
MET326CG19110[C], 2[N], 1[P], 6[O],
MET326CB1819[C], 2[N], 1[P], 6[O],
MET326CE1117[C], 2[O], 2[N],
MET326CA1014[C], 1[P], 5[O],
MET326N1112[C], 7[O], 2[P],
MET326C211[P], 1[O],
GLY327N311[O], 1[P], 1[C],
GLY327CA111[O],
LYS344CD211[C], 1[N],
LYS344O513[C], 2[N],
LYS344CG211[C], 1[N],
LYS344C412[N], 2[C],
LYS344CB211[N], 1[C],
LYS344CA111[C],
LYS344CE211[N], 1[C],
ASP345OD11613[O], 4[N], 9[C],
ASP345N412[N], 2[C],
ASP345CA915[C], 1[O], 3[N],
ASP345OD21312[N], 4[O], 7[C],
ASP345C915[C], 3[N], 1[O],
ASP345CG1418[C], 3[O], 3[N],
ASP345CB812[N], 2[O], 4[C],
ASP345O311[C], 2[N],
ILE346CA711[O], 2[N], 4[C],
ILE346CD11111[O], 4[N], 6[C],
ILE346N1217[C], 1[O], 4[N],
ILE346CB1111[O], 5[N], 5[C],
ILE346CG11311[O], 5[N], 7[C],
ILE346CG21115[C], 5[N], 1[O],
GLN350CG412[O], 2[C],
GLN350OE11116[C], 2[N], 3[O],
GLN350CA111[O],
GLN350CD613[C], 2[O], 1[N],
GLN350CB311[C], 2[O],
GLN350NE2612[O], 1[N], 3[C],
GLU400O312[O], 1[C],
GLU400CD111[O],
GLU400C111[C],
GLU400OE2513[C], 2[O],
GLU400OE1111[O],
ALA401CA814[O], 4[C],
ALA401N312[C], 1[O],
ALA401O1917[O], 2[N], 2[P], 8[C],
ALA401C1416[C], 1[N], 1[P], 6[O],
ALA401CB814[C], 1[P], 3[O],
VAL402CB1418[C], 5[N], 1[O],
VAL402O1919[C], 1[P], 1[N], 8[O],
VAL402C20111[C], 6[O], 3[N],
VAL402CG21212[O], 5[N], 5[C],
VAL402CA21113[C], 4[O], 4[N],
VAL402N1519[C], 4[O], 2[N],
VAL402CG11315[N], 1[O], 7[C],
THR403OG1511[O], 2[N], 2[C],
THR403O312[C], 1[O],
THR403CG21515[O], 2[N], 8[C],
THR403CA1317[C], 4[O], 2[N],
THR403CB815[C], 2[N], 1[O],
THR403N20112[C], 3[N], 5[O],
THR403C514[C], 1[O],
GLU404OE2512[O], 3[C],
GLU404C211[O], 1[C],
GLU404CB612[O], 4[C],
GLU404CA512[O], 3[C],
GLU404OE1713[O], 4[C],
GLU404CD714[C], 3[O],
GLU404CG412[O], 2[C],
GLU404N713[O], 4[C],
ASN405N111[O],
VAL408CB111[N],
VAL408CG1512[N], 3[C],
LYS409NZ815[C], 3[O],
LYS409CD111[O],
LYS409CE311[O], 2[C],
VAL412CB111[N],
VAL412CG1212[N],
VAL412CG2412[N], 2[C],
SER428OG111[O],
ASN429O1411[N], 3[O], 10[C],
ASN429CG1119[C], 1[O], 1[N],
ASN429C1016[C], 3[O], 1[N],
ASN429ND21511[N], 4[O], 10[C],
ASN429CB912[O], 1[N], 6[C],
ASN429OD1611[O], 1[N], 4[C],
ASN429N212[O],
ASN429CA613[C], 2[O], 1[N],
THR430CA915[C], 1[N], 3[O],
THR430N915[C], 1[N], 3[O],
THR430CG2111[O],
THR430CB613[O], 3[C],
THR430OG1513[C], 2[O],
THR430O412[O], 2[C],
THR430C915[C], 1[N], 3[O],
SER431CA714[C], 1[N], 2[O],
SER431C111[O],
SER431CB811[O], 1[N], 6[C],
SER431OG1218[C], 3[O], 1[N],
SER431N1111[N], 3[O], 7[C],
THR432OG1111[O],
THR432CA111[O],
THR432CG2111[O],
THR432N111[O],
THR432CB111[O],
HIS452C111[C],
HIS452CD2514[C], 1[N],
HIS452NE2711[N], 6[C],
HIS452CG212[C],
HIS452CE1313[C],
HIS452ND1212[C],
PHE453N212[C],
PHE453CA111[C],
PHE453C313[C],
PHE453O511[N], 4[C],
PHE454CA212[C],
PHE454CD2111[C],
PHE454N212[C],
PHE454C212[C],
ASN455OD1111[N],
ASN455CG412[C], 1[O], 1[N],
ASN455CB611[N], 1[O], 4[C],
ASN455N514[C], 1[N],
ASN455ND2511[N], 1[O], 3[C],
ASN455CA312[C], 1[N],
VAL545O111[N],
Total = 154



Download csv file of statistical distribution of contacts