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 :C7_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 C7_S1
Complex: FMN_A_7(1PS9) / Model_1(1PS9/A) = [10.4] Download855.4825.44MTSYANLLKPLHLGFTTIKNRVVMGSMHTGLEDRFFNYPKLAAYFEERAKGGVGLIVTGGISPNRQGWLAPAGGTMNSLFDIPQHRLVTHAVHKHGSKILMQILHAGRYGYQPFVVSSSPIKSPISPFKPRQLSEKNILSTIEDYAQCADIAKKAGYDGVEIMGSEGYLINQFLSRHVNQRTDRWGGEIENRMRFPVEIVKAIRAKVGEKFIICFRLSLLDLVHDGNTMQEVVTVAKALEKAGVTLLNTGIGWHEARVPTIVTSVPRAAFVDYTAHVKQHISIPVIASNRINMPETAEEILATGKADMIQMARPLLADAFWVNKTATNRVDEINTCIACNQACLDHAFKNKRVSCLVNPRAGHETELVYLKTKQPKRIAVVGGGVAGMSAATVAASRGHAVTLFEANADVGGQFNFAKVVPGKEEFHETIRYFKVQLQKTGVDVRLNTRVNREQLEREGFDEVIVATGVVPRALKIEGSNSPQVLSYAQVLQGAEVGRKVAVIGAGGIGFDVSEFLLKPPHQPQSQPLAEWQREWGVDPDPNYVSEGGMQPPVVEPAIREIYLLQRKTTPLGVGLGKTSGWVHRAQLKKHGVRMLRGVQYKAVTDEGLWIEHNGQDQLLRVDTVVVCAGQESVKDLMPKEGESTIANYHIIGGAKLAAELDAKRAIKEGAELAAQL
Complex: MDE_A_9(1PS9) / Model_1(1PS9/A) = [8.4] Download2706.8829.48MTSYANLLKPLHLGFTTIKNRVVMGSMHTGLEDRFFNYPKLAAYFEERAKGGVGLIVTGGISPNRQGWLAPAGGTMNSLFDIPQHRLVTHAVHKHGSKILMQILHAGRYGYQPFVVSSSPIKSPISPFKPRQLSEKNILSTIEDYAQCADIAKKAGYDGVEIMGSEGYLINQFLSRHVNQRTDRWGGEIENRMRFPVEIVKAIRAKVGEKFIICFRLSLLDLVHDGNTMQEVVTVAKALEKAGVTLLNTGIGWHEARVPTIVTSVPRAAFVDYTAHVKQHISIPVIASNRINMPETAEEILATGKADMIQMARPLLADAFWVNKTATNRVDEINTCIACNQACLDHAFKNKRVSCLVNPRAGHETELVYLKTKQPKRIAVVGGGVAGMSAATVAASRGHAVTLFEANADVGGQFNFAKVVPGKEEFHETIRYFKVQLQKTGVDVRLNTRVNREQLEREGFDEVIVATGVVPRALKIEGSNSPQVLSYAQVLQGAEVGRKVAVIGAGGIGFDVSEFLLKPPHQPQSQPLAEWQREWGVDPDPNYVSEGGMQPPVVEPAIREIYLLQRKTTPLGVGLGKTSGWVHRAQLKKHGVRMLRGVQYKAVTDEGLWIEHNGQDQLLRVDTVVVCAGQESVKDLMPKEGESTIANYHIIGGAKLAAELDAKRAIKEGAELAAQL
Consensus
[pKd Mean = 9.40]		-1781
(s=925)		27
(s=2)		MTSYANLLKPLHLGFTTIKNRVVMGSMHTGLEDRFFNYPKLAAYFEERAKGGVGLIVTGGISPNRQGWLAPAGGTMNSLFDIPQHRLVTHAVHKHGSKILMQILHAGRYGYQPFVVSSSPIKSPISPFKPRQLSEKNILSTIEDYAQCADIAKKAGYDGVEIMGSEGYLINQFLSRHVNQRTDRWGGEIENRMRFPVEIVKAIRAKVGEKFIICFRLSLLDLVHDGNTMQEVVTVAKALEKAGVTLLNTGIGWHEARVPTIVTSVPRAAFVDYTAHVKQHISIPVIASNRINMPETAEEILATGKADMIQMARPLLADAFWVNKTATNRVDEINTCIACNQACLDHAFKNKRVSCLVNPRAGHETELVYLKTKQPKRIAVVGGGVAGMSAATVAASRGHAVTLFEANADVGGQFNFAKVVPGKEEFHETIRYFKVQLQKTGVDVRLNTRVNREQLEREGFDEVIVATGVVPRALKIEGSNSPQVLSYAQVLQGAEVGRKVAVIGAGGIGFDVSEFLLKPPHQPQSQPLAEWQREWGVDPDPNYVSEGGMQPPVVEPAIREIYLLQRKTTPLGVGLGKTSGWVHRAQLKKHGVRMLRGVQYKAVTDEGLWIEHNGQDQLLRVDTVVVCAGQESVKDLMPKEGESTIANYHIIGGAKLAAELDAKRAIKEGAELAAQL



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]
GLY25O221[C], 1[O],
GLY25C321[O], 2[C],
GLY25N121[O],
GLY25CA322[C], 1[O],
SER26CB1326[C], 4[N], 3[O],
SER26C1823[O], 4[N], 11[C],
SER26O23214[C], 4[N], 5[O],
SER26OG1223[O], 5[C], 4[N],
SER26N1122[O], 6[C], 3[N],
SER26CA1528[C], 4[N], 3[O],
MET27CA1922[O], 13[C], 4[N],
MET27C1423[N], 10[C], 1[O],
MET27CG1722[O], 13[C], 2[N],
MET27O725[C], 1[N], 1[O],
MET27SD1129[C], 2[O],
MET27CB15212[C], 2[N], 1[O],
MET27N1724[N], 11[C], 2[O],
HIS28CD2622[O], 1[S], 3[C],
HIS28C821[N], 5[C], 1[S], 1[O],
HIS28CE1422[C], 1[S], 1[O],
HIS28ND1621[S], 2[O], 3[C],
HIS28CB1521[S], 2[O], 2[N], 10[C],
HIS28CG1021[N], 6[C], 1[S], 2[O],
HIS28O1128[C], 1[N], 1[O], 1[S],
HIS28CA1321[O], 1[S], 10[C], 1[N],
HIS28N1821[S], 1[O], 4[N], 12[C],
HIS28NE2421[S], 1[O], 2[C],
THR29CA222[C],
THR29N322[C], 1[N],
THR58C121[O],
THR58O321[O], 1[N], 1[C],
GLY59CA522[C], 2[N], 1[O],
GLY59N221[C], 1[O],
GLY59C521[O], 2[N], 2[C],
GLY59O221[O], 1[C],
GLY60CA822[O], 1[N], 5[C],
GLY60C522[O], 1[N], 2[C],
GLY60O523[C], 2[O],
GLY60N922[N], 4[C], 3[O],
ILE61N222[O],
GLY67O121[O],
TRP68CA121[O],
TRP68O121[O],
TRP68C221[C], 1[O],
LEU69O121[O],
LEU69C221[C], 1[O],
LEU69CB421[S], 1[O], 2[C],
LEU69CA321[O], 2[C],
LEU69N321[O], 2[C],
LEU69CG621[O], 1[S], 4[C],
LEU69CD11027[C], 1[S], 2[O],
LEU69CD2921[S], 1[O], 7[C],
GLN102OE1822[O], 2[N], 4[C],
GLN102NE2824[C], 2[N], 2[O],
GLN102CG522[O], 1[N], 2[C],
GLN102CB322[O], 1[N],
GLN102CD722[O], 3[C], 2[N],
LEU104O121[O],
LEU104CB421[C], 1[N], 2[O],
LEU104CG622[O], 1[N], 3[C],
LEU104CD1422[O], 1[N], 1[C],
LEU104CD21126[C], 1[N], 3[O], 1[S],
LEU104C121[O],
ALA106N121[O],
ALA106CB221[C], 1[O],
ALA106CA121[O],
TYR111CE1121[C],
TYR111CZ222[C],
PRO124CD622[N], 4[C],
PRO124N321[N], 2[C],
PRO124CA925[C], 3[N], 1[O],
PRO124CB1425[N], 8[C], 1[O],
PRO124O1323[O], 8[C], 2[N],
PRO124CG1025[N], 5[C],
PRO124C922[N], 6[C], 1[O],
ILE125CB1526[C], 1[N], 2[P], 6[O],
ILE125CD1722[O], 4[C], 1[N],
ILE125N621[O], 2[N], 3[C],
ILE125CG1522[C], 1[N], 2[O],
ILE125C222[O],
ILE125O521[P], 3[O], 1[C],
ILE125CG221210[C], 2[N], 7[O], 2[P],
ILE125CA1021[N], 3[C], 5[O], 1[P],
GLU161CD121[O],
GLU161OE1321[O], 1[N], 1[C],
MET163CE822[N], 4[C], 2[O],
MET163CB321[O], 1[C], 1[N],
MET163CG321[O], 1[C], 1[N],
MET163CA121[O],
MET163SD321[O], 1[N], 1[C],
SER165OG121[O],
GLU166OE1721[S], 1[O], 1[N], 4[C],
GLU166OE21127[C], 1[N], 2[O], 1[S],
GLU166CD825[C], 1[N], 1[O], 1[S],
GLU166CA121[O],
GLU166CG825[C], 1[N], 1[O], 1[S],
GLU166CB423[C], 1[O],
TYR168CE1423[C], 1[O],
TYR168CZ1028[C], 1[O], 1[S],
TYR168CD1121[O],
TYR168CE21021[N], 6[C], 3[O],
TYR168CD2221[O], 1[C],
HIS177CE1121[N],
HIS177NE2121[N],
ARG216CZ1227[C], 2[N], 3[O],
ARG216CD521[N], 1[C], 3[O],
ARG216CG121[O],
ARG216CB121[O],
ARG216NE723[C], 1[N], 3[O],
VAL223CG1121[N],
VAL223CA121[N],
VAL223CB121[N],
HIS224CD2222[N],
THR249O121[O],
ILE251O322[C], 1[O],
TRP253C524[C], 1[N],
TRP253O622[N], 4[C],
HIS254O1323[N], 8[C], 2[O],
HIS254CE12022[O], 1[S], 15[C], 2[N],
HIS254CB922[N], 6[C], 1[O],
HIS254N622[N], 4[C],
HIS254ND12122[O], 1[S], 16[C], 2[N],
HIS254CG1622[N], 12[C], 1[S], 1[O],
HIS254CA1027[C], 2[N], 1[O],
HIS254C922[N], 6[C], 1[O],
HIS254CD213210[C], 1[N], 1[O], 1[S],
HIS254NE21821[N], 15[C], 1[S], 1[O],
GLU255N422[N], 1[C], 1[O],
GLU255OE2422[C], 2[N],
GLU255CB622[N], 4[C],
GLU255O824[C], 4[N],
GLU255CG523[C], 2[N],
GLU255CA723[N], 3[C], 1[O],
GLU255CD222[N],
GLU255C723[N], 3[C], 1[O],
ALA256CA222[N],
ALA256C222[N],
ALA256O421[O], 2[N], 1[C],
ALA256N623[N], 3[C],
ARG257NE1425[N], 7[C], 2[O],
ARG257CD1327[C], 5[N], 1[O],
ARG257N422[N], 2[C],
ARG257CB422[C], 2[N],
ARG257CG1126[C], 5[N],
ARG257CZ1821[P], 3[O], 11[C], 3[N],
THR260C221[O], 1[C],
THR260OG1721[N], 5[C], 1[O],
THR260N121[O],
THR260CB523[C], 1[N], 1[O],
THR260CA221[O], 1[C],
THR260CG2221[C], 1[O],
THR260O121[O],
ILE261O222[O],
ILE261CA421[C], 3[O],
ILE261CG1923[O], 1[S], 4[C], 1[N],
ILE261CB1125[O], 1[P], 1[S], 4[C],
ILE261CG21621[S], 7[O], 1[P], 1[N], 6[C],
ILE261CD11624[O], 1[S], 10[C], 1[N],
ILE261N322[C], 1[O],
VAL262N121[O],
VAL262CG1121[O],
SER288C421[P], 2[O], 1[C],
SER288CA221[C], 1[O],
SER288OG421[O], 3[C],
SER288CB623[C], 3[O],
ASN289CB623[O], 1[P], 2[C],
ASN289C521[P], 3[O], 1[C],
ASN289O421[P], 3[O],
ASN289OD1921[P], 5[O], 3[C],
ASN289ND2422[C], 2[O],
ASN289N824[O], 1[P], 3[C],
ASN289CG824[O], 1[P], 3[C],
ASN289CA925[O], 1[P], 3[C],
ARG290CD121[O],
ARG290NE121[O],
ARG290CA524[O], 1[P],
ARG290CB221[O], 1[P],
ARG290C321[P], 2[O],
ARG290CG222[O],
ARG290N621[C], 4[O], 1[P],
ARG290O121[O],
ILE291CB121[O],
ILE291CA222[O],
ILE291N423[O], 1[P],
ILE291O321[P], 2[O],
ILE291C222[O],
GLN310CA121[O],
GLN310CG522[C], 3[O],
GLN310C121[O],
GLN310CB121[O],
GLN310NE2523[C], 2[O],
GLN310CD522[O], 3[C],
GLN310O321[P], 1[O], 1[C],
GLN310OE1322[O], 1[C],
MET311CA523[O], 1[P], 1[C],
MET311N221[P], 1[O],
MET311C421[P], 2[O], 1[C],
MET311CG121[O],
MET311CB221[P], 1[O],
MET311O121[O],
ALA312N1025[O], 1[P], 4[C],
ALA312CA1126[O], 1[P], 4[C],
ALA312C625[O], 1[P],
ALA312CB1821[N], 9[C], 7[O], 1[P],
ALA312O322[O], 1[P],
ARG313O121[O],
ARG313CZ923[C], 1[P], 5[O],
ARG313N923[C], 5[O], 1[P],
ARG313CG1327[C], 5[O], 1[P],
ARG313C321[P], 2[O],
ARG313NE1121[P], 5[O], 5[C],
ARG313CB721[C], 1[P], 5[O],
ARG313CD1125[C], 1[P], 5[O],
ARG313CA624[O], 1[P], 1[C],
PRO314CD521[P], 4[O],
PRO314N421[P], 3[O],
PRO314CG421[P], 3[O],
LEU316CD2424[C],
CYS336SG222[O],
ASN340ND2121[O],
ASN340CG121[C],
ASN340OD1121[C],
CYS343SG424[C],
CYS343CA323[C],
CYS343C424[C],
CYS343N121[C],
CYS343O424[C],
CYS343CB424[C],
LEU344O424[C],
LEU344CD12221[S], 19[C], 2[N],
LEU344C323[C],
LEU344CA525[C],
LEU344CD219215[C], 1[N], 2[O], 1[S],
LEU344N424[C],
LEU344CB827[C], 1[S],
LEU344CG1721[S], 1[O], 15[C],
ALA347CB726[C], 1[S],
ALA347CA121[C],
ALA347O423[C], 1[S],
ALA347N121[C],
ALA347C323[C],
PHE348N424[C],
PHE348CD2726[C], 1[O],
PHE348C222[C],
PHE348CG828[C],
PHE348CD1929[C],
PHE348O121[C],
PHE348CE2925[C], 3[O], 1[P],
PHE348CB525[C],
PHE348CE11228[C], 3[O], 1[P],
PHE348CA424[C],
PHE348CZ1221[P], 3[O], 8[C],
LYS349NZ121[O],
VAL353CB222[C],
VAL353CG1323[C],
VAL353CA121[C],
VAL353CG2323[C],
LYS577CB423[C], 1[O],
LYS577C722[O], 5[C],
LYS577CA321[O], 2[C],
LYS577O1521[N], 6[C], 2[P], 6[O],
THR578CB1222[O], 9[C], 1[N],
THR578OG1422[C], 2[O],
THR578C621[N], 4[C], 1[O],
THR578CA921[N], 7[C], 1[O],
THR578CG21522[O], 1[N], 12[C],
THR578N621[O], 5[C],
THR578O922[O], 6[C], 1[N],
SER579CA121[O],
SER579N221[C], 1[O],
TRP581CE2823[O], 1[N], 4[C],
TRP581NE11224[O], 1[N], 7[C],
TRP581CG824[O], 1[P], 2[C], 1[N],
TRP581CZ2923[O], 5[C], 1[N],
TRP581CD2721[N], 3[C], 3[O],
TRP581CB523[O], 1[P], 1[C],
TRP581CD11321[N], 6[C], 1[P], 5[O],
ARG584CZ121[O],
Total = 278



Download csv file of statistical distribution of contacts