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] : 1 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: NAD_B_4(3WYE) / Model_28(3WYE/B) = [11.4] Download1137.4022.81MNMVKGLKNKVALVTGAAQGIGRRIALRLAQEGAHIALVDMKQDRLNDVQQEIQALGVNASTFIADVSDREQVYAAINHAEQTLGGFDVMINNAGIAQVQAIADITPDEFQKIVDINIGGVLWGIQAAAAKFKQREHKGKIINACSIADHDGFALLGIYSATKFAVRALTQAAAKEYASHGITVNGYCPGIVGTDMWVEIDKRFAEITSAAIGETYKKYVEGIALGRAQTPDDVAALVAFLASEDSDYITGQSILTDGGIVYR
Consensus
[pKd Mean = 11.40]		-1137
(s=0)		22
(s=0)		MNMVKGLKNKVALVTGAAQGIGRRIALRLAQEGAHIALVDMKQDRLNDVQQEIQALGVNASTFIADVSDREQVYAAINHAEQTLGGFDVMINNAGIAQVQAIADITPDEFQKIVDINIGGVLWGIQAAAAKFKQREHKGKIINACSIADHDGFALLGIYSATKFAVRALTQAAAKEYASHGITVNGYCPGIVGTDMWVEIDKRFAEITSAAIGETYKKYVEGIALGRAQTPDDVAALVAFLASEDSDYITGQSILTDGGIVYR



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]
VAL14O111[N],
THR15CB1016[C], 3[N], 1[O],
THR15CG2412[N], 2[C],
THR15O19111[C], 2[N], 6[O],
THR15OG11112[O], 3[N], 6[C],
THR15C1914[O], 12[C], 3[N],
THR15CA1012[O], 5[C], 3[N],
THR15N311[O], 1[N], 1[C],
GLY16C2412[P], 8[O], 3[N], 11[C],
GLY16CA29110[O], 2[P], 4[N], 13[C],
GLY16O2512[P], 10[O], 11[C], 2[N],
GLY16N1914[N], 11[C], 4[O],
ALA17N1612[N], 9[C], 5[O],
ALA17CB412[O], 2[C],
ALA17CA1115[O], 1[N], 5[C],
ALA17C914[O], 5[C],
ALA17O412[C], 2[O],
ALA18O613[O], 3[C],
ALA18CA914[O], 5[C],
ALA18C1216[O], 1[P], 5[C],
ALA18CB1214[O], 6[C], 2[N],
ALA18N1212[N], 6[C], 4[O],
GLN19N1518[O], 2[P], 5[C],
GLN19O1917[C], 10[O], 2[P],
GLN19OE11511[P], 8[O], 1[N], 5[C],
GLN19CA1518[O], 2[P], 5[C],
GLN19NE219110[O], 2[P], 1[N], 6[C],
GLN19CB1512[P], 8[O], 5[C],
GLN19C1816[C], 10[O], 2[P],
GLN19CG20110[O], 2[P], 1[N], 7[C],
GLN19CD1819[O], 2[P], 1[N], 6[C],
GLY20O1012[C], 6[O], 2[P],
GLY20N1512[P], 9[O], 4[C],
GLY20CA1615[C], 1[N], 2[P], 8[O],
GLY20C1715[C], 1[N], 9[O], 2[P],
ILE21O712[C], 4[O], 1[P],
ILE21C1415[C], 2[P], 7[O],
ILE21CG22012[N], 11[C], 6[O], 1[P],
ILE21CA2117[O], 2[P], 2[N], 10[C],
ILE21CD125110[O], 2[P], 11[C], 2[N],
ILE21CG12512[P], 10[O], 2[N], 11[C],
ILE21N2412[N], 11[C], 2[P], 9[O],
ILE21CB2612[P], 9[O], 2[N], 13[C],
GLY22N1917[C], 10[O], 2[P],
GLY22CA1712[P], 9[O], 6[C],
GLY22C611[P], 3[O], 2[C],
GLY22O111[O],
ARG23N911[P], 4[O], 4[C],
ARG23CA212[O],
ARG23CB212[O],
ARG24CB111[O],
ARG24N111[O],
ILE25CD1412[C], 2[O],
ILE25CG1111[C],
VAL39N111[N],
VAL39CB312[N], 1[C],
VAL39C1413[O], 3[N], 8[C],
VAL39O1413[O], 3[N], 8[C],
VAL39CA211[N], 1[C],
VAL39CG1513[C], 2[N],
ASP40CA1713[O], 9[C], 5[N],
ASP40C1719[C], 5[N], 3[O],
ASP40OD21911[P], 4[O], 10[C], 4[N],
ASP40O1112[O], 6[C], 3[N],
ASP40CG1814[O], 4[N], 10[C],
ASP40OD11914[O], 5[N], 10[C],
ASP40CB1713[O], 10[C], 4[N],
ASP40N1413[O], 8[C], 3[N],
MET41CG1315[N], 7[C], 1[O],
MET41CB1713[O], 5[N], 9[C],
MET41C1615[N], 8[C], 3[O],
MET41CA1713[O], 5[N], 9[C],
MET41CE1512[O], 8[C], 5[N],
MET41O1011[O], 3[N], 6[C],
MET41N1719[C], 5[N], 3[O],
MET41SD1317[C], 5[N], 1[O],
LYS42CD1718[C], 3[N], 1[P], 5[O],
LYS42O711[N], 4[C], 2[O],
LYS42N1713[O], 9[C], 5[N],
LYS42CG1519[C], 3[N], 3[O],
LYS42C811[N], 5[C], 2[O],
LYS42CA1413[O], 8[C], 3[N],
LYS42CE1818[C], 3[N], 1[P], 6[O],
LYS42CB1313[O], 8[C], 2[N],
LYS42NZ1617[C], 2[N], 6[O], 1[P],
GLN43N111[O],
ARG45N212[O],
ARG45CZ312[O], 1[C],
ARG45CB412[C], 2[O],
ARG45CD713[O], 4[C],
ARG45CG412[O], 2[C],
ARG45CA212[O],
ARG45O111[O],
ARG45NE613[O], 3[C],
ARG45C111[O],
LEU46CD21013[O], 6[C], 1[N],
LEU46CA111[O],
LEU46CD1814[C], 2[N], 2[O],
LEU46CB111[O],
LEU46N212[O],
LEU46CG712[O], 1[N], 4[C],
PHE63O211[C], 1[N],
ILE64CA111[C],
ILE64CG2111[C],
ILE64C311[C], 2[N],
ILE64O111[C],
ALA65O1417[C], 5[N], 2[O],
ALA65C914[C], 5[N],
ALA65CA713[N], 4[C],
ALA65CB613[C], 3[N],
ALA65N512[N], 3[C],
ASP66CG1015[N], 5[C],
ASP66N814[C], 4[N],
ASP66CA1015[C], 5[N],
ASP66OD21015[N], 5[C],
ASP66OD1814[N], 4[C],
ASP66O714[C], 3[N],
ASP66CB814[N], 4[C],
ASP66C915[N], 4[C],
VAL67C814[C], 4[N],
VAL67N1116[C], 5[N],
VAL67CG11216[C], 5[N], 1[O],
VAL67CB1116[C], 5[N],
VAL67O512[N], 3[C],
VAL67CA914[C], 5[N],
VAL67CG21211[O], 6[C], 5[N],
SER68O111[N],
SER68CA513[C], 2[N],
SER68CB613[N], 3[C],
SER68C312[N], 1[C],
SER68N814[C], 4[N],
SER68OG613[C], 3[N],
ASP69N412[N], 2[C],
ASP69CB212[N],
ASP69CA111[N],
GLN72OE1412[N], 2[C],
VAL73CG2211[C], 1[N],
ASN92C512[O], 3[C],
ASN92O813[O], 5[C],
ASN92CA111[O],
ASN93C26113[C], 4[N], 1[P], 8[O],
ASN93OD129112[O], 2[P], 3[N], 12[C],
ASN93O3014[N], 14[C], 2[P], 10[O],
ASN93CA1417[C], 6[O], 1[P],
ASN93CB1617[C], 1[P], 8[O],
ASN93N815[C], 3[O],
ASN93CG22110[C], 1[N], 9[O], 2[P],
ASN93ND222110[C], 1[N], 2[P], 9[O],
ALA94O24113[C], 5[N], 6[O],
ALA94N3015[N], 15[C], 1[P], 9[O],
ALA94CB2517[O], 5[N], 13[C],
ALA94C3215[N], 15[C], 10[O], 2[P],
ALA94CA33111[O], 2[P], 15[C], 5[N],
GLY95CA3216[N], 16[C], 8[O], 2[P],
GLY95N35112[O], 2[P], 15[C], 6[N],
GLY95O3712[P], 13[O], 6[N], 16[C],
GLY95C35111[O], 2[P], 6[N], 16[C],
ILE96C1315[O], 1[P], 1[N], 6[C],
ILE96CD1512[N], 3[C],
ILE96CB1715[O], 9[C], 3[N],
ILE96CG1813[N], 4[C], 1[O],
ILE96O912[N], 4[C], 3[O],
ILE96CA2512[P], 7[O], 3[N], 13[C],
ILE96N26113[C], 3[N], 8[O], 2[P],
ILE96CG22215[O], 1[P], 5[N], 11[C],
ALA97C111[O],
ALA97CB913[O], 1[N], 5[C],
ALA97CA412[O], 2[C],
ALA97N1114[C], 1[N], 1[P], 5[O],
LYS112O111[N],
LYS112CE212[N],
ASP115O211[C], 1[N],
ASP115CB111[N],
ASP115C211[N], 1[C],
ILE116O1115[C], 5[N], 1[O],
ILE116CG21216[C], 5[N], 1[O],
ILE116CA813[N], 5[C],
ILE116C713[N], 4[C],
ILE116CB1015[N], 5[C],
ILE116CG1914[N], 5[C],
ILE116N412[C], 2[N],
ILE116CD11015[N], 5[C],
ASN117CG512[C], 1[N], 2[O],
ASN117C111[O],
ASN117N511[O], 2[C], 2[N],
ASN117CB412[O], 2[C],
ASN117O212[O],
ASN117ND2512[O], 3[C],
ASN117CA312[O], 1[N],
ASN117OD1912[O], 5[C], 2[N],
GLY120CA111[N],
ASN143C412[C], 2[O],
ASN143O212[O],
ALA144CB1414[O], 9[C], 1[N],
ALA144C1213[O], 8[C], 1[N],
ALA144CA1314[O], 1[N], 8[C],
ALA144N1016[C], 1[N], 3[O],
ALA144O1213[O], 1[N], 8[C],
CYS145O1614[O], 11[C], 1[N],
CYS145C1313[O], 1[N], 9[C],
CYS145N1113[O], 7[C], 1[N],
CYS145CA1218[C], 1[N], 3[O],
CYS145CB612[O], 3[C], 1[N],
SER146O413[C], 1[N],
SER146CB15110[C], 1[N], 4[O],
SER146N1313[O], 9[C], 1[N],
SER146CA1511[N], 10[C], 4[O],
SER146OG1514[O], 9[C], 2[N],
SER146C816[C], 1[N], 1[O],
ILE147CB414[C],
ILE147CG2811[N], 6[C], 1[O],
ILE147O111[C],
ILE147CA313[C],
ILE147C313[C],
ILE147CG1212[C],
ILE147N811[O], 6[C], 1[N],
ALA148CA313[C],
ALA148CB313[C],
ALA148C111[C],
ALA148N411[N], 3[C],
ASP149N212[C],
ASP149OD1212[C],
ASP149CG212[C],
PHE153CE2111[C],
LEU156CD2111[C],
TYR159CD1917[C], 1[N], 1[O],
TYR159CE218111[C], 2[N], 5[O],
TYR159CE11519[C], 2[N], 4[O],
TYR159CG816[C], 1[N], 1[O],
TYR159CD21112[O], 8[C], 1[N],
TYR159CB111[O],
TYR159O111[O],
TYR159C111[O],
TYR159CZ1815[O], 2[N], 11[C],
TYR159CA111[O],
THR162OG1111[O],
LYS163CD1211[N], 8[C], 3[O],
LYS163CA111[O],
LYS163CE1514[O], 10[C], 1[N],
LYS163CB712[O], 1[N], 4[C],
LYS163CG1111[N], 7[C], 3[O],
LYS163N111[O],
LYS163NZ1511[N], 10[C], 4[O],
VAL166CG1111[O],
VAL166CG2111[O],
TYR187CD11118[C], 1[N], 2[O],
TYR187CB111[O],
TYR187C511[O], 1[N], 3[C],
TYR187CE11414[O], 1[N], 9[C],
TYR187CZ1016[C], 1[N], 3[O],
TYR187CG511[N], 3[C], 1[O],
TYR187CD2211[C], 1[O],
TYR187CE2512[O], 3[C],
TYR187O1012[O], 1[N], 7[C],
CYS188N614[C], 1[N], 1[O],
CYS188C816[C], 1[N], 1[O],
CYS188SG212[C],
CYS188CB413[C], 1[N],
CYS188O514[C], 1[N],
CYS188CA811[O], 6[C], 1[N],
PRO189CB19111[C], 2[N], 5[O], 1[P],
PRO189N1312[O], 9[C], 2[N],
PRO189CA1312[O], 2[N], 9[C],
PRO189C1112[O], 2[N], 7[C],
PRO189CG2111[P], 7[O], 2[N], 11[C],
PRO189O1212[O], 2[N], 8[C],
PRO189CD18111[C], 2[N], 5[O],
GLY190O1112[O], 7[C], 2[N],
GLY190C911[O], 2[N], 6[C],
GLY190N1017[C], 2[N], 1[O],
GLY190CA916[C], 2[N], 1[O],
ILE191O611[O], 4[C], 1[N],
ILE191CD1611[O], 1[N], 4[C],
ILE191CG2511[O], 1[N], 3[C],
ILE191C811[O], 6[C], 1[N],
ILE191CB611[O], 1[N], 4[C],
ILE191CG1514[C], 1[O],
ILE191N912[N], 6[C], 1[O],
ILE191CA912[N], 6[C], 1[O],
VAL192CG21618[C], 2[N], 1[P], 5[O],
VAL192O1416[O], 1[P], 5[C], 2[N],
VAL192C1011[P], 3[O], 5[C], 1[N],
VAL192N1012[N], 6[C], 2[O],
VAL192CB1612[N], 8[C], 1[P], 5[O],
VAL192CA1111[P], 2[O], 2[N], 6[C],
VAL192CG11416[C], 2[N], 1[P], 5[O],
GLY193C714[O], 1[P], 1[C], 1[N],
GLY193N612[O], 1[N], 3[C],
GLY193CA411[C], 1[N], 2[O],
GLY193O714[O], 1[P], 1[C], 1[N],
THR194OG125112[C], 2[N], 9[O], 2[P],
THR194N1312[P], 7[O], 3[C], 1[N],
THR194CB2012[P], 9[O], 2[N], 7[C],
THR194C1212[P], 8[O], 1[C], 1[N],
THR194O1117[O], 2[P], 1[C], 1[N],
THR194CG22112[P], 9[O], 8[C], 2[N],
THR194CA1411[N], 3[C], 8[O], 2[P],
ASP195CA1111[N], 1[C], 2[P], 7[O],
ASP195CG1213[C], 7[O], 2[P],
ASP195C1212[P], 7[O], 1[N], 2[C],
ASP195O911[C], 1[N], 5[O], 2[P],
ASP195OD1711[P], 6[O],
ASP195OD21414[C], 2[P], 8[O],
ASP195N1311[N], 2[C], 2[P], 8[O],
ASP195CB1512[P], 8[O], 4[C], 1[N],
MET196O1011[N], 2[C], 2[P], 5[O],
MET196CA2017[C], 2[N], 2[P], 9[O],
MET196CG27112[C], 2[N], 2[P], 11[O],
MET196C1411[N], 3[C], 8[O], 2[P],
MET196SD27112[C], 2[N], 11[O], 2[P],
MET196CB2812[N], 13[C], 2[P], 11[O],
MET196CE3412[P], 12[O], 16[C], 4[N],
MET196N1911[N], 8[C], 8[O], 2[P],
TRP197CE3311[O], 1[C], 1[N],
TRP197CD11112[O], 1[P], 2[N], 6[C],
TRP197CG815[C], 1[N], 2[O],
TRP197CZ2511[N], 3[C], 1[O],
TRP197C412[O], 1[N], 1[C],
TRP197NE11016[C], 2[N], 2[O],
TRP197CB914[C], 1[N], 3[O], 1[P],
TRP197N1417[O], 2[P], 4[C], 1[N],
TRP197O211[N], 1[O],
TRP197CA1211[N], 4[C], 2[P], 5[O],
TRP197CE2711[N], 5[C], 1[O],
TRP197CD2511[N], 3[C], 1[O],
TRP197CZ3111[O],
VAL198CG1111[O],
VAL198N711[C], 1[N], 4[O], 1[P],
VAL198CG2413[O], 1[P],
VAL198CB111[O],
GLU199OE1411[P], 3[O],
GLU199CB111[O],
GLU199CG312[O], 1[P],
GLU199OE2411[P], 3[O],
GLU199CD312[O], 1[P],
GLU199N111[O],
ILE200CD11113[O], 2[N], 6[C],
ILE200CB311[C], 1[N], 1[O],
ILE200CG1412[C], 1[N], 1[O],
GLN229CB513[C], 1[N], 1[O],
GLN229N111[O],
GLN229CA111[O],
GLN229C111[O],
GLN229O311[O], 1[N], 1[C],
GLN229CG311[O], 2[C],
PRO231CG511[N], 3[O], 1[P],
PRO231CA212[O],
PRO231CD111[O],
PRO231CB312[O], 1[P],
VAL234CB311[C], 1[N], 1[O],
VAL234CG1711[O], 1[N], 5[C],
VAL234CG21319[C], 2[N], 2[O],
Total = 352



Download csv file of statistical distribution of contacts