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] : 2 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: AMP_B_6(4FRY) / Model_21(4FRY/B) = [8.0] Download809.124.75MTIAAQVIKNKSEQAIFTISPEATVLEAITIMAEKGIGALVVAEGEQVVGILSERDYTRKVTLMERSSYSTTVAEIMTAKVITVGLNNTVEECLQLMTDRHLRHLPVLDNGKLVGFISIGDLVKAAMEDQKVLIEQLKQYISG
Complex: NAD_B_5(4FRY) / Model_21(4FRY/B) = [7.1] Download1545.0310.29MTIAAQVIKNKSEQAIFTISPEATVLEAITIMAEKGIGALVVAEGEQVVGILSERDYTRKVTLMERSSYSTTVAEIMTAKVITVGLNNTVEECLQLMTDRHLRHLPVLDNGKLVGFISIGDLVKAAMEDQKVLIEQLKQYISG
Consensus
[pKd Mean = 7.55]		-1177
(s=367)		7
(s=2)		MTIAAQVIKNKSEQAIFTISPEATVLEAITIMAEKGIGALVVAEGEQVVGILSERDYTRKVTLMERSSYSTTVAEIMTAKVITVGLNNTVEECLQLMTDRHLRHLPVLDNGKLVGFISIGDLVKAAMEDQKVLIEQLKQYISG



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]
VAL7CG1222[O],
VAL7O222[O],
ASN10O121[O],
LYS11N121[O],
LYS11CE1924[N], 11[C], 4[O],
LYS11CB824[C], 1[N], 3[O],
LYS11CD1824[O], 11[C], 3[N],
LYS11C121[O],
LYS11CA421[C], 3[O],
LYS11NZ20211[C], 5[N], 4[O],
LYS11CG1223[O], 7[C], 2[N],
GLU13O521[O], 2[C], 2[N],
GLU13C321[C], 2[N],
GLU13CD521[O], 2[C], 2[N],
GLU13CA321[C], 1[N], 1[O],
GLU13CB221[N], 1[O],
GLU13CG623[C], 1[N], 2[O],
GLU13OE1521[O], 2[N], 2[C],
GLU13OE2321[N], 1[C], 1[O],
GLN14N121[C],
GLN14C321[C], 2[N],
GLN14O221[C], 1[N],
ALA15CB523[C], 2[N],
ALA15O1422[O], 7[C], 5[N],
ALA15C824[N], 4[C],
ALA15N321[C], 2[N],
ALA15CA523[C], 2[N],
ILE16N723[N], 4[C],
ILE16O724[C], 3[N],
ILE16CG1724[C], 3[N],
ILE16CB824[C], 4[N],
ILE16C925[N], 4[C],
ILE16CD1523[N], 2[C],
ILE16CA1025[N], 5[C],
ILE16CG21025[N], 5[C],
PHE17CA1025[C], 5[N],
PHE17CD2925[N], 4[C],
PHE17CZ1221[O], 6[C], 5[N],
PHE17CG1225[N], 6[C], 1[O],
PHE17CE2724[C], 3[N],
PHE17CE11425[N], 8[C], 1[O],
PHE17C1025[C], 5[N],
PHE17O1025[N], 5[C],
PHE17CD11421[O], 5[N], 8[C],
PHE17CB1126[C], 5[N],
PHE17N1126[C], 5[N],
THR18CA422[C], 2[N],
THR18CG2121[N],
THR18CB321[C], 2[N],
THR18O121[N],
THR18C322[N], 1[C],
THR18OG1222[N],
THR18N723[C], 4[N],
ILE19N121[N],
ILE31CG2121[N],
MET32O222[O],
MET32CG622[N], 3[C], 1[O],
MET32CB221[N], 1[O],
MET32CE222[N],
MET32SD221[O], 1[N],
MET32CA121[N],
LYS35CA121[O],
LYS35O1226[C], 3[N], 3[O],
LYS35CB1225[N], 6[C], 1[O],
LYS35CG624[C], 2[N],
LYS35C822[O], 5[C], 1[N],
GLY36CA1021[P], 4[C], 1[N], 4[O],
GLY36N422[O], 2[C],
GLY36C2121[P], 10[C], 3[N], 7[O],
GLY36O2724[N], 12[C], 2[P], 9[O],
ILE37CA2829[O], 2[P], 12[C], 5[N],
ILE37CB2628[O], 11[C], 5[N], 2[P],
ILE37CG22528[O], 1[P], 5[N], 11[C],
ILE37CD11924[O], 1[P], 9[C], 5[N],
ILE37O1726[O], 2[P], 7[C], 2[N],
ILE37CG12121[P], 5[N], 10[C], 5[O],
ILE37C2322[P], 4[N], 10[C], 7[O],
ILE37N2026[O], 3[N], 10[C], 1[P],
GLY38C23211[O], 3[P], 3[N], 6[C],
GLY38N2729[O], 11[C], 5[N], 2[P],
GLY38CA2523[P], 9[C], 3[N], 10[O],
GLY38O2028[O], 3[N], 6[C], 3[P],
ALA39O1721[P], 5[N], 7[C], 4[O],
ALA39C1726[C], 5[N], 1[P], 5[O],
ALA39CA2227[O], 2[P], 6[N], 7[C],
ALA39CB2929[O], 7[N], 11[C], 2[P],
ALA39N2528[O], 9[C], 5[N], 3[P],
LEU40CB522[C], 3[N],
LEU40CG623[C], 3[N],
LEU40CD21025[C], 5[N],
LEU40CA1025[N], 5[C],
LEU40N1125[C], 5[N], 1[O],
LEU40O824[N], 3[C], 1[O],
LEU40CD1221[N], 1[C],
LEU40C825[C], 3[N],
VAL41CG2925[N], 4[C],
VAL41O321[C], 2[N],
VAL41CG1322[N], 1[C],
VAL41C321[C], 2[N],
VAL41CB623[N], 3[C],
VAL41CA522[C], 3[N],
VAL41N924[N], 5[C],
VAL42N121[N],
GLY50C1125[C], 5[N], 1[O],
GLY50CA522[N], 2[C], 1[O],
GLY50O821[O], 3[N], 4[C],
ILE51O1925[N], 10[C], 4[O],
ILE51CB1925[N], 9[C], 5[O],
ILE51CG12526[O], 1[P], 7[N], 11[C],
ILE51CG22125[O], 1[P], 10[C], 5[N],
ILE51CA1623[O], 8[C], 5[N],
ILE51N1321[O], 5[N], 7[C],
ILE51C1925[O], 9[C], 5[N],
ILE51CD12325[O], 7[N], 10[C], 1[P],
LEU52CB422[O], 2[C],
LEU52CD2121[O],
LEU52CA1522[N], 7[C], 6[O],
LEU52CG321[O], 2[C],
LEU52O1425[O], 4[N], 4[C], 1[P],
LEU52N1625[O], 3[N], 8[C],
LEU52CD1422[C], 2[O],
LEU52C1721[P], 2[N], 8[C], 6[O],
SER53O1125[O], 5[C], 1[P],
SER53OG1927[O], 3[N], 8[C], 1[P],
SER53CA1722[N], 6[C], 1[P], 8[O],
SER53N1827[O], 2[N], 8[C], 1[P],
SER53CB1928[O], 2[N], 8[C], 1[P],
SER53C1326[C], 1[P], 6[O],
GLU54N1224[C], 1[P], 7[O],
GLU54CG1128[O], 2[P], 1[C],
GLU54O521[P], 2[C], 2[O],
GLU54CA724[O], 1[P], 2[C],
GLU54CB625[O], 1[P],
GLU54C1126[O], 1[P], 4[C],
GLU54OE1822[P], 6[O],
GLU54CD1223[P], 9[O],
GLU54OE21824[C], 3[P], 11[O],
ARG55CZ1026[O], 3[C], 1[P],
ARG55CA1325[C], 1[P], 7[O],
ARG55NE1023[C], 1[P], 6[O],
ARG55O1025[O], 1[P], 4[C],
ARG55CB1521[P], 6[C], 1[N], 7[O],
ARG55N1327[O], 1[P], 5[C],
ARG55CD1126[O], 1[P], 4[C],
ARG55C1327[O], 5[C], 1[P],
ARG55CG1527[O], 1[N], 6[C], 1[P],
ASP56C623[C], 3[O],
ASP56OD21927[O], 8[C], 3[N], 1[P],
ASP56O321[C], 2[O],
ASP56OD11627[C], 2[N], 1[P], 6[O],
ASP56CA1121[P], 5[C], 5[O],
ASP56N1521[P], 1[N], 6[C], 7[O],
ASP56CG1726[O], 3[N], 7[C], 1[P],
ASP56CB1326[C], 1[N], 1[P], 5[O],
TYR57N522[C], 3[O],
THR58OG1121[O],
ARG59CG322[C], 1[O],
ARG59CB221[C], 1[O],
LYS60CD523[C], 2[O],
LYS60CB121[O],
LYS60CE622[O], 4[C],
LYS60NZ921[N], 5[C], 3[O],
LYS60CG221[C], 1[O],
ILE76CG1121[O],
ILE76CA222[O],
ILE76C422[O], 2[C],
ILE76O624[C], 2[O],
MET77N422[C], 2[O],
MET77O522[O], 3[C],
MET77C822[N], 4[C], 2[O],
MET77CG121[O],
MET77CA522[O], 3[C],
MET77CB221[O], 1[C],
THR78O1625[N], 8[C], 3[O],
THR78N1623[O], 9[C], 4[N],
THR78C1528[C], 4[N], 3[O],
THR78CB1924[O], 10[C], 5[N],
THR78CA1624[N], 9[C], 3[O],
THR78CG21924[O], 10[C], 5[N],
THR78OG12024[O], 10[C], 5[N], 1[P],
ALA79O422[N], 2[C],
ALA79C523[C], 2[N],
ALA79N823[N], 4[C], 1[O],
ALA79CA422[N], 1[C], 1[O],
LYS80CG322[N], 1[C],
LYS80N522[N], 3[C],
LYS80CD322[N], 1[C],
LYS80C1025[C], 5[N],
LYS80CA522[N], 3[C],
LYS80CE121[C],
LYS80CB523[C], 2[N],
LYS80O1325[N], 6[C], 2[O],
VAL81C1025[C], 5[N],
VAL81O724[C], 3[N],
VAL81N925[N], 4[C],
VAL81CG21221[O], 5[N], 6[C],
VAL81CG11025[N], 5[C],
VAL81CA1126[C], 5[N],
VAL81CB1025[N], 5[C],
ILE82C824[N], 4[C],
ILE82O1025[N], 5[C],
ILE82CA924[C], 5[N],
ILE82CG2824[N], 4[C],
ILE82N1126[C], 5[N],
ILE82CD1925[N], 4[C],
ILE82CB1025[C], 5[N],
ILE82CG1925[N], 4[C],
THR83N623[N], 3[C],
THR83CG2422[C], 2[N],
THR83C321[C], 2[N],
THR83CA523[C], 2[N],
THR83OG1121[N],
THR83O322[N], 1[C],
THR83CB321[C], 2[N],
VAL84N121[N],
MET97CG422[O], 2[N],
MET97CA121[O],
MET97O121[O],
MET97SD424[O],
MET97CE422[O], 2[N],
MET97C121[O],
MET97CB121[O],
ARG100CB921[O], 4[C], 4[N],
ARG100CA321[O], 1[N], 1[C],
ARG100C1126[C], 2[N], 3[O],
ARG100CG422[N], 2[C],
ARG100O1924[N], 10[C], 1[P], 4[O],
ARG100CD321[C], 2[N],
HIS101O2127[O], 10[C], 3[N], 1[P],
HIS101CB821[P], 4[C], 3[O],
HIS101N723[O], 1[N], 3[C],
HIS101C2023[N], 10[C], 1[P], 6[O],
HIS101CA1124[O], 1[P], 1[N], 5[C],
HIS101CG422[C], 2[O],
LEU102C2125[O], 5[N], 10[C], 1[P],
LEU102CB2327[O], 5[N], 10[C], 1[P],
LEU102CD22024[O], 1[P], 10[C], 5[N],
LEU102CG2121[P], 10[C], 5[N], 5[O],
LEU102O1827[C], 5[N], 1[P], 5[O],
LEU102CD11924[O], 1[P], 5[N], 9[C],
LEU102N2225[N], 10[C], 1[P], 6[O],
LEU102CA2327[O], 10[C], 5[N], 1[P],
ARG103N2425[N], 10[C], 2[P], 7[O],
ARG103C2423[P], 7[C], 3[N], 11[O],
ARG103CA2229[O], 3[P], 7[C], 3[N],
ARG103CZ1523[C], 3[P], 9[O],
ARG103NE1724[C], 3[P], 10[O],
ARG103CB21212[O], 2[N], 4[C], 3[P],
ARG103O2626[C], 5[N], 3[P], 12[O],
ARG103CG1723[P], 1[N], 3[C], 10[O],
ARG103CD1422[C], 3[P], 9[O],
HIS104CD238214[O], 3[P], 13[C], 8[N],
HIS104CA31211[O], 3[P], 10[C], 7[N],
HIS104CG38214[O], 15[C], 6[N], 3[P],
HIS104ND139214[O], 3[P], 16[C], 6[N],
HIS104O1925[N], 8[C], 1[P], 5[O],
HIS104C1725[O], 6[C], 5[N], 1[P],
HIS104CB3523[P], 8[N], 13[C], 11[O],
HIS104N2629[O], 3[P], 9[C], 5[N],
HIS104CE135214[C], 5[N], 3[P], 13[O],
HIS104NE234214[O], 3[P], 11[C], 6[N],
LEU105N1225[C], 5[N], 2[O],
LEU105CD1221[N], 1[C],
LEU105O422[N], 1[C], 1[O],
LEU105CB523[N], 2[C],
LEU105C522[C], 3[N],
LEU105CD2925[C], 4[N],
LEU105CG825[C], 3[N],
LEU105CA1021[O], 4[N], 5[C],
PRO106CB523[N], 2[C],
PRO106N623[C], 3[N],
PRO106C221[N], 1[C],
PRO106CD1025[N], 5[C],
PRO106CG924[N], 5[C],
PRO106O221[C], 1[N],
PRO106CA522[C], 3[N],
VAL107N121[N],
GLY115CA422[C], 2[N],
GLY115O523[N], 2[C],
GLY115C824[C], 3[N], 1[O],
PHE116CE23129[O], 7[N], 13[C], 2[P],
PHE116CE12323[O], 9[N], 11[C],
PHE116N1321[O], 5[N], 7[C],
PHE116CZ2926[O], 2[P], 9[N], 12[C],
PHE116CD224210[C], 7[N], 1[P], 6[O],
PHE116CG1927[N], 8[C], 4[O],
PHE116O1824[O], 5[N], 9[C],
PHE116CB1522[O], 8[C], 5[N],
PHE116CD11821[O], 10[C], 7[N],
PHE116CA1327[C], 5[N], 1[O],
PHE116C1723[O], 5[N], 9[C],
ILE117N1623[O], 5[N], 8[C],
ILE117CB621[N], 3[C], 2[O],
ILE117CA1825[O], 9[C], 4[N],
ILE117CG2422[O], 2[C],
ILE117C2227[O], 2[P], 10[C], 3[N],
ILE117O2222[P], 7[C], 5[N], 8[O],
ILE117CD1121[O],
ILE117CG1221[C], 1[O],
SER118O2122[P], 10[C], 1[N], 8[O],
SER118N2422[P], 10[C], 3[N], 9[O],
SER118CB3522[P], 4[N], 17[C], 12[O],
SER118C2429[O], 11[C], 2[N], 2[P],
SER118CA2622[P], 2[N], 11[C], 11[O],
SER118OG36212[O], 2[P], 18[C], 4[N],
ILE119CG223212[O], 3[P], 1[N], 7[C],
ILE119O1726[O], 1[N], 9[C], 1[P],
ILE119N2329[C], 1[N], 2[P], 11[O],
ILE119C25210[O], 2[P], 1[N], 12[C],
ILE119CD1421[P], 3[O],
ILE119CG1721[P], 2[C], 4[O],
ILE119CB1422[P], 4[C], 8[O],
ILE119CA1722[P], 7[C], 1[N], 7[O],
GLY120CA3322[P], 2[N], 15[C], 14[O],
GLY120N2921[N], 14[C], 2[P], 12[O],
GLY120O2922[N], 15[C], 1[P], 11[O],
GLY120C30211[O], 15[C], 2[N], 2[P],
ASP121CG3029[O], 2[P], 3[N], 16[C],
ASP121OD22828[O], 4[N], 14[C], 2[P],
ASP121O1121[N], 7[C], 3[O],
ASP121CA2327[O], 14[C], 1[N], 1[P],
ASP121CB2026[O], 1[P], 11[C], 2[N],
ASP121C1521[N], 9[C], 5[O],
ASP121OD13222[P], 16[C], 4[N], 10[O],
ASP121N30211[O], 16[C], 1[N], 2[P],
LEU122CA221[C], 1[O],
LEU122N1124[O], 1[N], 6[C],
LEU122C121[C],
VAL123CG2624[C], 2[O],
VAL123CG1822[O], 1[N], 5[C],
VAL123CA521[O], 1[N], 3[C],
VAL123CB1127[C], 1[N], 3[O],
VAL123O121[O],
VAL123C826[C], 1[N], 1[O],
VAL123N722[O], 1[N], 4[C],
LYS124C524[C], 1[O],
LYS124CE1222[O], 8[C], 2[N],
LYS124CB1228[C], 2[N], 2[O],
LYS124NZ1322[O], 9[C], 2[N],
LYS124CG921[O], 2[N], 6[C],
LYS124CD1227[C], 2[N], 3[O],
LYS124N1222[O], 8[C], 2[N],
LYS124CA1222[N], 8[C], 2[O],
ALA125N121[C],
GLU128CD121[O],
GLU128OE2121[O],
Total = 346



Download csv file of statistical distribution of contacts