Binding Site Information :
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Information extracted from the bests complexes created by comparative docking.



Prediction Binding Site :


Binding Site Prediction
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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: NAP_A_2(1E7Q) / Model_6(1E7Q/A) = [9.3] Download1694.3121.95MMKKDAKIYVAGHRGMVGSAIVRELNRQGYNNIITRTHKELDLCRQDQVEEFFAEEKPDYVFLAAAKVGGIVANQSALADFMYDNMILEMNVIHSAWKNGCKKLQFLGSSCIYPRMAPQPMPESCLLTSELEKTNEAYALAKISGLKYCEFLNKQYGTDYISVMPTNLYGPNDNYHPTHSHVLPALIRRFHEAKEAGLPTVTCWGDGSPLREFLYVDDFANLCVFLMNNYSGDETVNAGTGKELSIKELTEIVAKIIGYEGEILWDTSKPNGTPRKLLDVSKATKLGWTYKTELEDGIRLSYEDFLNNPMRAER
Complex: NDP_C_3(1BWS) / Model_7(1BWS/A) = [8.0] Download1882.0620.86MMKKDAKIYVAGHRGMVGSAIVRELNRQGYNNIITRTHKELDLCRQDQVEEFFAEEKPDYVFLAAAKVGGIVANQSALADFMYDNMILEMNVIHSAWKNGCKKLQFLGSSCIYPRMAPQPMPESCLLTSELEKTNEAYALAKISGLKYCEFLNKQYGTDYISVMPTNLYGPNDNYHPTHSHVLPALIRRFHEAKEAGLPTVTCWGDGSPLREFLYVDDFANLCVFLMNNYSGDETVNAGTGKELSIKELTEIVAKIIGYEGEILWDTSKPNGTPRKLLDVSKATKLGWTYKTELEDGIRLSYEDFLNNPMRAER
Consensus
[pKd Mean = 8.65]		-1788
(s=93)		21
(s=0)		MMKKDAKIYVAGHRGMVGSAIVRELNRQGYNNIITRTHKELDLCRQDQVEEFFAEEKPDYVFLAAAKVGGIVANQSALADFMYDNMILEMNVIHSAWKNGCKKLQFLGSSCIYPRMAPQPMPESCLLTSELEKTNEAYALAKISGLKYCEFLNKQYGTDYISVMPTNLYGPNDNYHPTHSHVLPALIRRFHEAKEAGLPTVTCWGDGSPLREFLYVDDFANLCVFLMNNYSGDETVNAGTGKELSIKELTEIVAKIIGYEGEILWDTSKPNGTPRKLLDVSKATKLGWTYKTELEDGIRLSYEDFLNNPMRAER



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]
TYR9CZ322[C], 1[N],
HIS13CD2222[O],
HIS13CE1422[N], 2[O],
HIS13CG222[O],
HIS13NE2222[O],
HIS13ND1823[C], 2[N], 3[O],
ARG14CD1528[O], 5[C], 2[P],
ARG14NE424[O],
ARG14CG1722[P], 7[O], 8[C],
ARG14CZ323[O],
MET16SD2824[P], 10[C], 2[N], 12[O],
MET16CG33211[C], 16[O], 2[N], 4[P],
MET16CE2523[P], 12[O], 2[N], 8[C],
VAL17CG253221[O], 4[N], 24[C], 4[P],
VAL17CG143221[C], 17[O], 2[N], 3[P],
SER19OG525[O],
ILE21CD1222[O],
THR37CG2121[O],
THR37OG1322[C], 1[O],
HIS38CD23428[O], 10[N], 14[C], 2[P],
HIS38CE13622[P], 14[C], 10[N], 10[O],
HIS38CG40216[C], 12[O], 10[N], 2[P],
HIS38ND14122[P], 10[N], 12[O], 17[C],
HIS38NE23422[P], 10[N], 8[O], 14[C],
LYS39CG121[O],
LEU41CD1422[C], 2[N],
LEU41CG824[C], 4[N],
LEU41CD2523[N], 2[C],
ASP42OD120210[N], 10[C],
ASP42OD21126[C], 5[N],
ASP42CG1628[N], 8[C],
LEU43CG25210[N], 2[O], 13[C],
LEU43CD220210[C], 10[N],
LEU43CD13224[O], 10[N], 18[C],
CYS44SG20210[C], 10[N],
ARG45CG121[N],
GLN48OE1222[N],
VAL49CG2524[N], 1[C],
LEU63CD2522[C], 3[O],
LYS67CG723[C], 3[N], 1[O],
LYS67CE421[C], 2[N], 1[O],
LYS67NZ521[C], 1[N], 3[O],
LYS67CD1225[C], 3[N], 4[O],
VAL68CG25824[P], 27[C], 4[N], 23[O],
VAL68CG16024[P], 29[C], 23[O], 4[N],
PHE81CD1121[O],
PHE81CE1121[O],
ASP84OD1521[C], 4[N],
ASP84OD21026[C], 4[N],
ASP84CG1026[C], 4[N],
ASN85ND2422[C], 2[O],
ASN85OD12023[N], 5[O], 12[C],
ASN85CG924[C], 2[N], 3[O],
ILE87CG2222[N],
LEU88CG24212[C], 10[N], 2[O],
LEU88CD225210[N], 2[O], 13[C],
LEU88CD132219[C], 10[N], 3[O],
GLU89OE1323[O],
ASN91ND2222[N],
PHE106CZ622[C], 4[O],
PHE106CD1222[O],
PHE106CD2222[O],
PHE106CG222[O],
PHE106CE2422[C], 2[O],
PHE106CE1423[O], 1[C],
LEU107CG3122[P], 17[C], 10[O], 2[N],
LEU107CD13321[P], 11[O], 2[N], 19[C],
LEU107CD233218[C], 2[N], 12[O], 1[P],
SER109OG31219[C], 4[N], 8[O],
SER110OG1429[C], 3[N], 2[O],
CYS111SG1723[N], 4[O], 10[C],
ILE112CG1222[O],
ILE112CD1323[O],
ILE112CG2422[C], 2[O],
TYR138CE124213[C], 9[O], 2[N],
TYR138CG824[C], 4[O],
TYR138CZ3322[N], 11[O], 20[C],
TYR138CE23129[O], 3[N], 19[C],
TYR138CD21025[O], 5[C],
TYR138CD11026[C], 4[O],
LYS142CE27216[C], 9[O], 2[N],
LYS142CD20212[C], 2[N], 6[O],
LYS142NZ28216[C], 2[N], 9[O], 1[P],
LYS142CG1525[O], 1[N], 9[C],
VAL163CG2824[C], 1[N], 3[O],
MET164CG322[C], 1[O],
MET164SD523[O], 2[C],
MET164CE623[O], 3[C],
PRO165CG36222[C], 10[O], 4[N],
PRO165CD3228[O], 4[N], 20[C],
THR166CG2722[N], 1[O], 4[C],
THR166OG1521[O], 2[N], 2[C],
ASN167OD11222[N], 2[O], 8[C],
ASN167ND2421[C], 1[O], 2[N],
ASN167CG822[N], 1[O], 5[C],
LEU168CG3422[P], 18[C], 10[O], 4[N],
LEU168CD14024[N], 12[O], 22[C], 2[P],
LEU168CD221214[C], 4[N], 3[O],
ASN172ND2222[O],
ASN172CG222[O],
ASP173OD11126[O], 1[N], 2[C], 2[P],
ASP173OD2622[C], 1[N], 3[O],
ASP173CG722[C], 1[N], 4[O],
HIS179NE2323[O],
HIS179CE1221[N], 1[O],
HIS181ND1623[C], 2[O], 1[N],
HIS181CE11127[C], 2[O], 2[N],
HIS181NE21624[O], 2[N], 10[C],
HIS181CD21323[O], 2[N], 8[C],
HIS181CG621[O], 2[N], 3[C],
LEU214CD2222[C],
VAL216CG22129[C], 2[N], 8[O], 2[P],
PHE219CE12924[N], 5[O], 20[C],
PHE219CD22622[N], 6[O], 18[C],
PHE219CD12424[N], 3[O], 17[C],
PHE219CZ3529[O], 4[N], 22[C],
PHE219CE233221[C], 8[O], 2[N], 2[P],
PHE219CG19214[C], 3[N], 2[O],
CYS223SG421[O], 3[C],
LEU278CD1321[C], 1[O], 1[N],
Total = 120



Download csv file of statistical distribution of contacts