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 :C5_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 C5_S1
Complex: NAD_B_4(1UWL) / Model_10(1UWL/B) = [13.8] Download967.0723.05MTTTTTKFRDVEIRAPRGTELMAKSWLTEAPLRMLMNNLDPDVAENPKELVVYGGIGRAARNWECFDKIVDTLKNLETDETLLVQSGKPVGVFKTHKDAPRVLIANSNLVPHWANWEHFNELDAKALAMYGQMTAGSWIYIGSQGIVQGTYETFVEAGRQHYNGDLKGRWVLTAGLGGMGGAQPLAATLAGACSLNIECQQASIDFRLRTRYVDEQATDLDDALARIDRYTKEGKAISIALHGNAAEILPELVRRGVRPDMVTDQTSAHDPLNGYLPVGWTWDEYRERAKKEPEAVVKAAKQSMAKHVQAMLDFQKMGVPTFDYGNNIRQMAKEEGVANAFDFPGFVPAYIRPLFCRGIGPFRWAALSGDPEDIYKTDAKVKELIPDDEHLHHWLDMARERISFQGLPARICWVGLGLRAKLGLAFNEMVRSGELSAPIVIGRDHLDSGSVASPNRETEAMQDGSDAVSDWPLLNALLNTAGGATWVSLHHGGGVGMGFSQHSGVVIVCDGTDEAAARIARVLTNDPATGVMRHADAGYEIAINCAKEQGLHLPMITQ
Consensus
[pKd Mean = 13.80]		-967
(s=0)		23
(s=0)		MTTTTTKFRDVEIRAPRGTELMAKSWLTEAPLRMLMNNLDPDVAENPKELVVYGGIGRAARNWECFDKIVDTLKNLETDETLLVQSGKPVGVFKTHKDAPRVLIANSNLVPHWANWEHFNELDAKALAMYGQMTAGSWIYIGSQGIVQGTYETFVEAGRQHYNGDLKGRWVLTAGLGGMGGAQPLAATLAGACSLNIECQQASIDFRLRTRYVDEQATDLDDALARIDRYTKEGKAISIALHGNAAEILPELVRRGVRPDMVTDQTSAHDPLNGYLPVGWTWDEYRERAKKEPEAVVKAAKQSMAKHVQAMLDFQKMGVPTFDYGNNIRQMAKEEGVANAFDFPGFVPAYIRPLFCRGIGPFRWAALSGDPEDIYKTDAKVKELIPDDEHLHHWLDMARERISFQGLPARICWVGLGLRAKLGLAFNEMVRSGELSAPIVIGRDHLDSGSVASPNRETEAMQDGSDAVSDWPLLNALLNTAGGATWVSLHHGGGVGMGFSQHSGVVIVCDGTDEAAARIARVLTNDPATGVMRHADAGYEIAINCAKEQGLHLPMITQ



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]
ALA44C111[O],
GLU45CG1313[C], 2[P], 8[O],
GLU45OE11412[P], 8[O], 4[C],
GLU45CD1212[P], 7[O], 3[C],
GLU45O111[O],
GLU45C111[O],
GLU45N312[O], 1[P],
GLU45CB1112[C], 7[O], 2[P],
GLU45CA411[P], 3[O],
GLU45OE2912[P], 7[O],
ASN46N111[O],
VAL51CG1311[P], 2[O],
VAL52C612[P], 4[O],
VAL52CA212[O],
VAL52N111[O],
VAL52O614[O], 2[P],
TYR53C1918[C], 2[P], 9[O],
TYR53CD11112[P], 6[O], 3[C],
TYR53CZ1515[O], 1[P], 1[N], 8[C],
TYR53CB1515[C], 2[P], 8[O],
TYR53N912[P], 7[O],
TYR53CA1317[O], 2[P], 4[C],
TYR53O1414[C], 2[P], 8[O],
TYR53CG2012[P], 9[O], 8[C], 1[N],
TYR53CE11014[O], 1[P], 1[N], 4[C],
TYR53CD223110[O], 2[P], 10[C], 1[N],
TYR53CE22219[O], 2[P], 1[N], 10[C],
GLY54O2012[P], 10[O], 7[C], 1[N],
GLY54CA23110[C], 1[N], 2[P], 10[O],
GLY54N2311[N], 10[C], 10[O], 2[P],
GLY54C2111[N], 8[C], 2[P], 10[O],
GLY55CA1819[O], 2[P], 7[C],
GLY55N2118[C], 2[P], 11[O],
GLY55O812[P], 5[O], 1[C],
GLY55C1012[C], 2[P], 6[O],
ILE56N413[O], 1[P],
ILE56CA111[O],
ILE56CB111[O],
ILE56C111[O],
GLY57N413[O], 1[P],
TYR130CE1111[O],
TYR130CD2111[O],
TYR130CZ412[C], 2[O],
TYR130CE2412[C], 2[O],
GLN132C111[O],
GLN132OE118110[C], 1[N], 6[O], 1[P],
GLN132CG1416[C], 1[N], 1[P], 6[O],
GLN132CD1911[P], 7[O], 1[N], 10[C],
GLN132CA312[C], 1[O],
GLN132NE22219[O], 2[P], 1[N], 10[C],
GLN132CB512[O], 3[C],
MET133CA212[C],
MET133CG811[O], 6[C], 1[N],
MET133SD1012[O], 6[C], 2[N],
MET133N312[C], 1[O],
MET133CB614[C], 1[N], 1[O],
MET133CE811[O], 6[C], 1[N],
THR134N111[C],
THR134OG1313[C],
TYR140CZ411[P], 3[O],
TYR140CE1714[O], 1[P], 2[C],
TYR140CD1211[C], 1[O],
TYR140CE2111[O],
SER143OG212[O],
GLY145O311[O], 2[C],
GLY145C312[C], 1[O],
ILE146CB1012[O], 6[C], 2[N],
ILE146CA811[N], 6[C], 1[O],
ILE146O611[O], 1[N], 4[C],
ILE146N514[C], 1[O],
ILE146C511[O], 4[C],
ILE146CG11112[N], 7[C], 2[O],
ILE146CD11912[N], 11[C], 1[P], 5[O],
ILE146CG21316[C], 2[N], 5[O],
VAL147N111[O],
GLY149N111[O],
GLY149CA211[C], 1[O],
GLY149O311[O], 1[C], 1[N],
GLY149C311[O], 1[C], 1[N],
THR150CA311[O], 1[N], 1[C],
THR150N311[O], 1[C], 1[N],
THR150CB311[O], 1[N], 1[C],
THR150CG2311[C], 1[N], 1[O],
THR150OG1711[O], 1[N], 5[C],
THR153CG2111[N],
THR153OG1311[N], 1[C], 1[O],
THR173C211[C], 1[N],
THR173O311[C], 2[N],
ALA174C1813[O], 11[C], 4[N],
ALA174CA1111[O], 4[N], 6[C],
ALA174O1813[N], 11[C], 4[O],
ALA174N412[C], 2[N],
ALA174CB1317[C], 5[N], 1[O],
GLY175CA27112[C], 4[N], 9[O], 2[P],
GLY175O2212[P], 9[O], 2[N], 9[C],
GLY175N2115[N], 11[C], 5[O],
GLY175C2513[N], 11[C], 2[P], 9[O],
LEU176C2117[C], 2[N], 10[O], 2[P],
LEU176CA2112[P], 9[O], 8[C], 2[N],
LEU176N2313[N], 10[C], 2[P], 8[O],
LEU176CB1115[O], 1[N], 5[C],
LEU176CG612[O], 3[C], 1[N],
LEU176CD1111[O],
LEU176CD2111[O],
LEU176O1711[N], 5[C], 9[O], 2[P],
GLY177N2312[N], 9[C], 2[P], 10[O],
GLY177C2017[C], 2[P], 11[O],
GLY177CA2011[N], 7[C], 10[O], 2[P],
GLY177O1512[P], 9[O], 4[C],
GLY178CA1414[C], 2[P], 8[O],
GLY178O1113[C], 6[O], 2[P],
GLY178C1515[C], 2[P], 8[O],
GLY178N1812[P], 10[O], 6[C],
MET179N2318[O], 2[P], 1[N], 12[C],
MET179CE1011[P], 3[O], 1[N], 5[C],
MET179CB27112[C], 2[N], 11[O], 2[P],
MET179CG26111[O], 2[P], 11[C], 2[N],
MET179CA2312[P], 8[O], 1[N], 12[C],
MET179C2317[O], 2[P], 13[C], 1[N],
MET179O1916[O], 1[P], 10[C], 2[N],
MET179SD2011[P], 7[O], 10[C], 2[N],
GLY180N27111[O], 2[P], 1[N], 13[C],
GLY180O511[C], 3[O], 1[P],
GLY180C1519[O], 2[P], 4[C],
GLY180CA25113[C], 1[N], 9[O], 2[P],
GLY181CA413[O], 1[P],
GLY181C111[O],
GLY181N1313[C], 8[O], 2[P],
ALA182N111[O],
GLN183CD412[C], 2[O],
GLN183CG111[O],
GLN183NE2513[O], 2[C],
GLN183OE1111[O],
ASN196O211[C], 1[N],
ASN196C211[N], 1[C],
ILE197O1715[N], 9[C], 3[O],
ILE197CA612[N], 4[C],
ILE197CG11015[C], 5[N],
ILE197CG2412[C], 2[N],
ILE197CD1714[C], 3[N],
ILE197CB713[N], 4[C],
ILE197C1613[O], 8[C], 5[N],
ILE197N412[N], 2[C],
GLU198OE219110[C], 4[N], 1[P], 4[O],
GLU198C1715[N], 9[C], 3[O],
GLU198N1713[O], 5[N], 9[C],
GLU198O1313[N], 7[C], 3[O],
GLU198CA1719[C], 5[N], 3[O],
GLU198OE123110[C], 4[N], 8[O], 1[P],
GLU198CB1513[N], 9[C], 3[O],
GLU198CD1911[P], 4[O], 4[N], 10[C],
GLU198CG17110[C], 3[N], 4[O],
CYS199CA1715[N], 9[C], 3[O],
CYS199C1715[N], 9[C], 3[O],
CYS199SG1813[O], 5[N], 10[C],
CYS199CB1715[N], 9[C], 3[O],
CYS199O1217[C], 3[N], 2[O],
CYS199N1713[O], 9[C], 5[N],
GLN200CG1613[N], 9[C], 4[O],
GLN200C611[N], 3[C], 2[O],
GLN200CB1112[N], 6[C], 3[O],
GLN200O714[C], 1[N], 2[O],
GLN200CD1515[O], 7[C], 3[N],
GLN200NE2814[C], 1[N], 3[O],
GLN200OE11811[P], 6[O], 3[N], 8[C],
GLN200CA1112[N], 6[C], 3[O],
GLN200N1619[C], 4[N], 3[O],
GLN201N212[O],
ALA202C111[O],
ALA202O111[O],
SER203O111[O],
SER203CA613[O], 3[C],
SER203N412[O], 2[C],
SER203OG1315[C], 1[N], 1[P], 6[O],
SER203CB1215[C], 1[N], 1[P], 5[O],
SER203C311[C], 2[O],
ILE204N212[O],
ILE204CA111[O],
ILE204CG1111[O],
ARG207NE313[O],
ARG207CD212[O],
ARG207CZ611[P], 5[O],
LEU241O311[C], 2[N],
LEU241C111[C],
HIS242CA111[C],
HIS242C312[N], 1[C],
GLY243CA713[N], 4[C],
GLY243C915[N], 4[C],
GLY243N513[C], 2[N],
GLY243O1317[C], 5[N], 1[O],
ASN244N814[C], 4[N],
ASN244CG1015[C], 5[N],
ASN244O714[C], 3[N],
ASN244ND21015[C], 5[N],
ASN244CB915[N], 4[C],
ASN244OD11015[C], 5[N],
ASN244C915[N], 4[C],
ASN244CA1015[N], 5[C],
ALA245CB1115[N], 6[C],
ALA245O412[N], 2[C],
ALA245C814[N], 4[C],
ALA245CA915[N], 4[C],
ALA245N1015[N], 5[C],
ALA246C311[C], 2[N],
ALA246CB613[C], 3[N],
ALA246O111[N],
ALA246CA513[C], 2[N],
ALA246N814[N], 4[C],
GLU247N412[N], 2[C],
GLU247CG212[N],
GLU247CA212[N],
GLU247CB212[N],
ILE248N111[N],
ILE248CB211[C], 1[N],
ILE248CG1211[N], 1[C],
ASP264OD11515[N], 7[C], 3[O],
ASP264CG1115[N], 5[C], 1[O],
ASP264C612[O], 4[C],
ASP264O915[C], 2[N], 2[O],
ASP264OD21211[O], 5[N], 6[C],
GLN265CB24113[C], 2[N], 8[O], 1[P],
GLN265CD2211[P], 8[O], 11[C], 2[N],
GLN265CA2218[O], 1[P], 2[N], 11[C],
GLN265C3312[P], 11[O], 4[N], 16[C],
GLN265OE12218[O], 1[P], 11[C], 2[N],
GLN265N1116[C], 5[O],
GLN265O3414[N], 16[C], 2[P], 12[O],
GLN265NE22111[P], 7[O], 2[N], 11[C],
GLN265CG2612[N], 13[C], 1[P], 10[O],
THR266O31115[C], 4[N], 2[P], 10[O],
THR266OG121113[C], 5[N], 3[O],
THR266C3616[N], 15[C], 2[P], 13[O],
THR266CA3215[N], 15[C], 2[P], 10[O],
THR266N3115[N], 15[C], 2[P], 9[O],
THR266CB2911[P], 10[O], 13[C], 5[N],
THR266CG22114[O], 12[C], 5[N],
SER267CA3112[P], 13[O], 3[N], 13[C],
SER267C2612[N], 13[C], 9[O], 2[P],
SER267N3515[N], 15[C], 2[P], 13[O],
SER267O2212[N], 11[C], 1[P], 8[O],
SER267CB30113[O], 2[P], 13[C], 2[N],
SER267OG31113[C], 3[N], 2[P], 13[O],
ALA268O211[O], 1[C],
ALA268CB511[N], 3[C], 1[O],
ALA268N2218[O], 1[P], 2[N], 11[C],
ALA268CA1114[O], 6[C], 1[N],
ALA268C513[C], 2[O],
HIS269N815[C], 3[O],
HIS269C412[O], 2[C],
HIS269CG1316[C], 1[N], 6[O],
HIS269CA714[C], 3[O],
HIS269ND12012[P], 9[O], 1[N], 8[C],
HIS269CB1015[C], 1[N], 4[O],
HIS269CD21215[C], 1[N], 6[O],
HIS269O311[C], 2[O],
HIS269NE21717[O], 2[P], 7[C], 1[N],
HIS269CE12118[C], 1[N], 10[O], 2[P],
ASP270CB411[C], 3[O],
ASP270CA111[O],
ASP270N412[O], 2[C],
ASN273C712[N], 4[C], 1[O],
ASN273CA111[O],
ASN273O1312[N], 6[C], 4[O], 1[P],
ASN273CB111[O],
GLY274O2912[P], 9[O], 13[C], 5[N],
GLY274C2211[P], 7[O], 10[C], 4[N],
GLY274N1211[P], 3[O], 6[C], 2[N],
GLY274CA2019[C], 2[N], 1[P], 8[O],
TYR275C1417[C], 5[N], 2[O],
TYR275CA17110[C], 5[N], 2[O],
TYR275CE11211[O], 5[N], 6[C],
TYR275CE21015[C], 5[N],
TYR275CD21015[C], 5[N],
TYR275CG1311[O], 5[N], 7[C],
TYR275N1819[C], 5[N], 4[O],
TYR275CD11311[O], 5[N], 7[C],
TYR275CB1311[O], 7[C], 5[N],
TYR275O814[N], 4[C],
TYR275CZ1015[C], 5[N],
LEU276CG1311[O], 7[C], 5[N],
LEU276CD1914[C], 4[N], 1[O],
LEU276CD21311[O], 5[N], 7[C],
LEU276C1015[C], 5[N],
LEU276CB1417[C], 5[N], 2[O],
LEU276CA1412[O], 5[N], 7[C],
LEU276O1015[C], 5[N],
LEU276N1619[C], 5[N], 2[O],
PRO277CA513[N], 2[C],
PRO277C513[N], 2[C],
PRO277CB111[N],
PRO277N713[N], 4[C],
PRO277CG111[N],
PRO277O513[N], 2[C],
PRO277CD512[N], 3[C],
VAL278N311[C], 2[N],
VAL278CA312[N], 1[C],
VAL278CG2311[C], 2[N],
VAL278C111[N],
VAL278CB111[N],
TRP282CZ21615[O], 1[P], 2[N], 8[C],
TRP282CZ32015[N], 10[C], 5[O],
TRP282CE31813[O], 5[N], 10[C],
TRP282NE1512[O], 3[C],
TRP282CD21313[O], 7[C], 3[N],
TRP282CA111[O],
TRP282CB211[O], 1[C],
TRP282CG712[O], 4[C], 1[N],
TRP282CE21414[O], 8[C], 2[N],
TRP282CD1211[C], 1[O],
TYR285CD1611[O], 3[C], 2[N],
TYR285CG211[C], 1[N],
TYR285CE1812[N], 5[C], 1[O],
TYR285CE2211[N], 1[C],
TYR285CD2111[N],
TYR285CZ311[N], 2[C],
ALA300O111[N],
SER303CB211[C], 1[N],
SER303C111[N],
SER303O111[N],
SER303CA111[N],
SER303OG111[N],
MET304CG212[N],
MET304CE111[N],
MET304CA111[N],
MET304N111[N],
HIS307NE2513[C], 2[N],
HIS307CB312[N], 1[C],
HIS307CE1814[C], 4[N],
HIS307CD2311[C], 2[N],
HIS307ND1814[N], 4[C],
HIS307CG312[N], 1[C],
ASP323O211[C], 1[N],
ASP323CG111[N],
ASP323C111[N],
ASP323OD2211[C], 1[N],
TYR324CB915[C], 2[N], 2[O],
TYR324CE11212[O], 2[N], 8[C],
TYR324N312[C], 1[N],
TYR324O18111[C], 2[N], 5[O],
TYR324CD11312[N], 9[C], 2[O],
TYR324CG1012[O], 6[C], 2[N],
TYR324CA915[C], 2[N], 2[O],
TYR324C1714[O], 2[N], 11[C],
TYR324CZ1112[O], 2[N], 7[C],
TYR324CD2812[O], 2[N], 4[C],
TYR324CE2711[O], 2[N], 4[C],
GLY325O18111[C], 2[N], 5[O],
GLY325CA1612[N], 10[C], 4[O],
GLY325C18111[C], 2[N], 5[O],
GLY325N1519[C], 2[N], 4[O],
ASN326CG1216[C], 2[N], 4[O],
ASN326ND21216[C], 1[N], 5[O],
ASN326O1016[C], 1[N], 3[O],
ASN326CB1611[P], 4[O], 2[N], 9[C],
ASN326C1013[O], 6[C], 1[N],
ASN326CA1512[N], 9[C], 4[O],
ASN326OD11113[O], 2[N], 6[C],
ASN326N1815[O], 2[N], 11[C],
ASN327CA111[O],
ASN327CB212[O],
ASN327N913[O], 5[C], 1[N],
ASN327C111[O],
ILE328N111[O],
ILE328CD1111[N],
PHE346CG411[O], 2[C], 1[N],
PHE346CA111[N],
PHE346CD1412[C], 1[N], 1[O],
PHE346CZ815[C], 2[N], 1[O],
PHE346CD2611[O], 1[N], 4[C],
PHE346CE1611[O], 4[C], 1[N],
PHE346CE2712[N], 4[C], 1[O],
PHE346CB311[O], 1[C], 1[N],
PHE346N111[N],
VAL347N111[N],
PHE355CZ111[O],
PRO361CB111[O],
PRO361CD111[O],
PRO361CG111[O],
TRP413CZ2111[O],
ASP444CA111[C],
ASP444CG811[O], 1[N], 6[C],
ASP444CB514[C], 1[O],
ASP444OD1816[C], 1[N], 1[O],
ASP444OD2911[O], 2[N], 6[C],
LEU446O111[O],
LEU446CD2711[O], 5[C], 1[N],
LEU446CG711[O], 1[N], 5[C],
LEU446CD1911[O], 2[N], 6[C],
LEU446N514[C], 1[O],
LEU446CA514[C], 1[O],
LEU446CB811[N], 6[C], 1[O],
LEU446C111[O],
ARG456CD1412[N], 8[C], 4[O],
ARG456NE1313[O], 8[C], 2[N],
ARG456C111[N],
ARG456CG811[O], 5[C], 2[N],
ARG456CB511[O], 1[N], 3[C],
ARG456CZ1514[O], 9[C], 2[N],
ARG456CA111[N],
GLU457CG311[O], 1[C], 1[N],
GLU457OE2711[N], 5[C], 1[O],
GLU457OE1412[C], 1[N], 1[O],
GLU457N111[N],
GLU457CD614[C], 1[N], 1[O],
GLY492O211[C], 1[O],
GLY492C111[O],
GLY493CA611[N], 4[C], 1[O],
GLY493N111[O],
GLY493O912[O], 1[N], 6[C],
GLY493C1112[O], 8[C], 1[N],
GLY494O17111[C], 2[N], 4[O],
GLY494C17111[C], 2[N], 4[O],
GLY494CA1812[N], 11[C], 5[O],
GLY494N1514[O], 1[N], 10[C],
VAL495N1211[N], 8[C], 3[O],
VAL495C513[C], 2[O],
VAL495CA711[N], 4[C], 2[O],
VAL495CG2111[O],
VAL495CG1712[O], 3[C], 2[N],
VAL495CB412[O], 2[C],
VAL495O212[O],
GLY496CA212[O],
GLY496N412[O], 2[C],
Total = 423



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