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 :C2_S1
Best Complexes choosen after comparative docking [pKd > 3] : 3 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: FDA_A_3(4N5F) / Model_115(4N5F/A) = [9.2] Download2776.4223.56MILNAEQSMVQEMMRNYAQNQLKPTAAHRDKTHEFPAQELKDLGALGAMGMTVPDEWGGAGMDYVSLVLAIEEIAAGDGAISTIVSVQNSLICGITLAYGSEQQKQTYLPKFASGEWLGCFCLTEPHVGSDASAILCKAERDGDHWILNGVKQFITSGKNAQVALVFAVTDKQAGKKGISCFLVPTNTQGYLVTRIEDKMGQHASDTATITLEDCRIPLENLVGQEGEGYKIALSNLAAGRIGIAAQSVGMARAAFDAAVQYANERKAFGVELVQHQAVGFRLADMATQIEAAHQLVLHAATLKDAGLPCLKEASMAKLFASTMAERVCSDAIQIHGGYGYVSDFPVERIYRDVRVSQIYEGASDIQRLVIAREVAQV
Complex: FAD_C_3(2DVL) / Model_7(2DVL/A) = [8.5] Download865.8125.68MILNAEQSMVQEMMRNYAQNQLKPTAAHRDKTHEFPAQELKDLGALGAMGMTVPDEWGGAGMDYVSLVLAIEEIAAGDGAISTIVSVQNSLICGITLAYGSEQQKQTYLPKFASGEWLGCFCLTEPHVGSDASAILCKAERDGDHWILNGVKQFITSGKNAQVALVFAVTDKQAGKKGISCFLVPTNTQGYLVTRIEDKMGQHASDTATITLEDCRIPLENLVGQEGEGYKIALSNLAAGRIGIAAQSVGMARAAFDAAVQYANERKAFGVELVQHQAVGFRLADMATQIEAAHQLVLHAATLKDAGLPCLKEASMAKLFASTMAERVCSDAIQIHGGYGYVSDFPVERIYRDVRVSQIYEGASDIQRLVIAREVAQV
Complex: CAA_E_5(1JQI) / Model_4(1JQI/A) = [4.0] Download2342.6331.97MILNAEQSMVQEMMRNYAQNQLKPTAAHRDKTHEFPAQELKDLGALGAMGMTVPDEWGGAGMDYVSLVLAIEEIAAGDGAISTIVSVQNSLICGITLAYGSEQQKQTYLPKFASGEWLGCFCLTEPHVGSDASAILCKAERDGDHWILNGVKQFITSGKNAQVALVFAVTDKQAGKKGISCFLVPTNTQGYLVTRIEDKMGQHASDTATITLEDCRIPLENLVGQEGEGYKIALSNLAAGRIGIAAQSVGMARAAFDAAVQYANERKAFGVELVQHQAVGFRLADMATQIEAAHQLVLHAATLKDAGLPCLKEASMAKLFASTMAERVCSDAIQIHGGYGYVSDFPVERIYRDVRVSQIYEGASDIQRLVIAREVAQV
Consensus
[pKd Mean = 7.23]		-1994
(s=817)		27
(s=3)		MILNAEQSMVQEMMRNYAQNQLKPTAAHRDKTHEFPAQELKDLGALGAMGMTVPDEWGGAGMDYVSLVLAIEEIAAGDGAISTIVSVQNSLICGITLAYGSEQQKQTYLPKFASGEWLGCFCLTEPHVGSDASAILCKAERDGDHWILNGVKQFITSGKNAQVALVFAVTDKQAGKKGISCFLVPTNTQGYLVTRIEDKMGQHASDTATITLEDCRIPLENLVGQEGEGYKIALSNLAAGRIGIAAQSVGMARAAFDAAVQYANERKAFGVELVQHQAVGFRLADMATQIEAAHQLVLHAATLKDAGLPCLKEASMAKLFASTMAERVCSDAIQIHGGYGYVSDFPVERIYRDVRVSQIYEGASDIQRLVIAREVAQV



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]
THR83CB131[C],
THR83O131[C],
THR83CG2534[C], 1[O],
VAL87CG1532[O], 3[C],
VAL87CA131[C],
VAL87N131[C],
VAL87CB332[O], 1[C],
VAL87CG21035[C], 3[O], 2[N],
LEU91CB131[C],
LEU91CG534[C], 1[S],
LEU91CD1232[C],
LEU91CD2734[C], 1[S], 2[O],
CYS120SG632[C], 2[N], 2[O],
CYS120C131[O],
PHE121CD11032[N], 1[S], 2[O], 5[C],
PHE121CE2331[O], 1[N], 1[C],
PHE121CG1034[C], 2[N], 1[S], 3[O],
PHE121CD2532[C], 1[N], 2[O],
PHE121CA1034[C], 2[N], 4[O],
PHE121O1934[N], 4[O], 1[S], 10[C],
PHE121CB1235[C], 4[O], 1[S], 2[N],
PHE121CZ432[O], 1[S], 1[C],
PHE121N632[N], 2[O], 2[C],
PHE121C1034[O], 2[N], 4[C],
PHE121CE11036[C], 2[N], 1[S], 1[O],
CYS122CA834[C], 2[N], 2[O],
CYS122O232[O],
CYS122CB331[N], 2[O],
CYS122N1034[C], 2[N], 4[O],
CYS122C632[O], 2[N], 2[C],
LEU123N1232[O], 1[S], 4[N], 5[C],
LEU123CD1232[O],
LEU123CG935[C], 1[S], 2[O], 1[N],
LEU123O331[C], 2[O],
LEU123CB1234[C], 5[N], 1[S], 2[O],
LEU123C934[N], 2[O], 3[C],
LEU123CA933[C], 4[N], 2[O],
LEU123CD21031[N], 1[S], 3[O], 5[C],
THR124O632[O], 2[N], 2[C],
THR124OG141323[C], 7[N], 10[O], 1[S],
THR124CB31317[C], 7[N], 7[O],
THR124N1334[N], 1[S], 2[O], 6[C],
THR124CG232313[O], 4[N], 2[P], 13[C],
THR124C632[C], 2[N], 2[O],
THR124CA1538[C], 3[O], 4[N],
GLU125N131[O],
GLU125O232[O],
PRO126O131[O],
HIS127O333[O],
HIS127C131[O],
VAL128CA232[O],
VAL128O232[O],
VAL128C831[C], 2[P], 5[O],
VAL128N232[O],
GLY129N2034[P], 13[O], 3[C],
GLY129CA33318[O], 4[P], 1[N], 10[C],
GLY129C3332[N], 4[P], 16[O], 11[C],
GLY129O29313[C], 2[N], 2[P], 12[O],
SER130C1636[O], 3[N], 7[C],
SER130N34311[C], 17[O], 4[P], 2[N],
SER130CA32311[C], 4[N], 4[P], 13[O],
SER130O1832[N], 7[O], 9[C],
SER130CB41316[O], 5[N], 4[P], 16[C],
SER130OG51318[O], 5[N], 4[P], 24[C],
ASP131N932[N], 3[O], 4[C],
ASP131O131[O],
ASP131OD1232[O],
ASP131CA331[O], 1[N], 1[C],
ASP131C331[N], 1[O], 1[C],
ALA132CA631[O], 1[N], 4[C],
ALA132C232[O],
ALA132CB1132[N], 3[O], 6[C],
ALA132N931[N], 3[O], 5[C],
SER133CB531[P], 4[O],
SER133N433[O], 1[P],
SER133CA232[O],
SER133OG531[P], 4[O],
GLN153C1532[O], 5[N], 8[C],
GLN153O24313[C], 8[N], 3[O],
PHE154CE11631[N], 1[P], 5[O], 9[C],
PHE154O38325[C], 8[N], 5[O],
PHE154C34322[C], 4[O], 8[N],
PHE154CE220312[C], 1[N], 1[P], 6[O],
PHE154CG35325[C], 6[N], 4[O],
PHE154CD122316[C], 3[N], 3[O],
PHE154N1134[N], 7[C],
PHE154CA3332[O], 8[N], 23[C],
PHE154CD23131[P], 3[N], 6[O], 21[C],
PHE154CZ1334[O], 1[P], 8[C],
PHE154CB4238[N], 5[O], 29[C],
ILE155CG11135[C], 3[O], 3[N],
ILE155CB832[O], 2[N], 4[C],
ILE155CD11635[N], 4[O], 7[C],
ILE155CA20310[C], 3[O], 7[N],
ILE155C1539[C], 4[N], 2[O],
ILE155CG2733[C], 2[N], 2[O],
ILE155O532[O], 1[N], 2[C],
ILE155N2437[N], 3[O], 14[C],
THR156C432[O], 2[C],
THR156OG13136[N], 3[O], 22[C],
THR156CB18311[C], 4[N], 3[O],
THR156N2032[O], 4[N], 14[C],
THR156O432[C], 2[O],
THR156CA1534[N], 2[O], 9[C],
THR156CG21036[C], 2[N], 2[O],
SER157N131[O],
LYS176NZ1433[C], 9[O], 2[P],
LYS176CD1132[P], 7[O], 2[C],
LYS176CB432[O], 1[P], 1[C],
LYS176CE1333[C], 8[O], 2[P],
LYS176CG632[C], 3[O], 1[P],
LYS177CG131[O],
LYS177NZ331[P], 2[O],
LYS177CD131[O],
LYS177CE331[P], 2[O],
LYS199CE333[C],
LYS199NZ333[C],
LYS199CD838[C],
LYS199CB131[C],
LYS199CG232[C],
GLN202CD333[C],
GLN202OE1737[C],
GLN202CG131[C],
GLN202CB131[C],
GLN202NE2232[C],
SER205O131[C],
THR207CG220317[C], 2[N], 1[O],
THR207CA232[C],
THR207CB1131[N], 10[C],
THR207OG110310[C],
TYR230O432[N], 1[O], 1[C],
TYR230CE11738[C], 2[P], 1[N], 6[O],
TYR230CZ2532[P], 2[N], 9[O], 12[C],
TYR230CB231[C], 1[O],
TYR230CG733[C], 1[N], 3[O],
TYR230C131[O],
TYR230CD11036[O], 1[P], 3[C],
TYR230CD21631[P], 3[N], 4[O], 8[C],
TYR230CE22533[N], 2[P], 10[O], 10[C],
LYS231C432[N], 2[C],
LYS231CD231[C], 1[N],
LYS231N431[O], 1[N], 2[C],
LYS231CB733[C], 3[N], 1[O],
LYS231CG633[N], 3[C],
LYS231CA834[C], 1[O], 3[N],
LYS231CE331[C], 2[N],
LYS231O734[C], 3[N],
LEU234CA934[N], 5[C],
LEU234O533[N], 2[C],
LEU234CG1638[C], 3[O], 5[N],
LEU234C734[C], 3[N],
LEU234CD22034[O], 6[N], 10[C],
LEU234CD12235[N], 1[P], 4[O], 12[C],
LEU234CB1236[C], 1[O], 5[N],
LEU234N331[N], 2[C],
SER235CB432[C], 2[N],
SER235CA532[N], 3[C],
SER235OG734[C], 3[N],
SER235C232[N],
SER235N834[C], 4[N],
LEU237CD2931[N], 2[O], 1[S], 5[C],
LEU237CG832[O], 1[S], 1[N], 4[C],
LEU237CD11136[C], 1[S], 2[O], 2[N],
LEU237CB432[C], 2[O],
ALA238CB131[N],
ALA238CA131[N],
ALA238N131[N],
ARG241NE331[C], 2[O],
ARG241CD131[O],
ARG241CZ734[C], 1[N], 2[O],
ILE244CD1332[C], 1[O],
ILE244CG1232[C],
LEU311CA131[N],
LEU311CD1532[C], 3[N],
LEU311CD2734[C], 3[N],
LEU311CG532[C], 3[N],
LEU311CB231[N], 1[C],
VAL356CG1333[C],
VAL356O131[C],
VAL356CA131[C],
VAL356CG2636[C],
VAL356CB535[C],
ILE359CA232[C],
ILE359C1337[C], 6[O],
ILE359CB634[C], 2[O],
ILE359CG22131[P], 6[O], 14[C],
ILE359O1738[C], 9[O],
ILE359CD1131[C],
TYR360CE1433[C], 1[O],
TYR360N19313[C], 6[O],
TYR360CD22332[N], 2[O], 19[C],
TYR360CB4236[O], 4[N], 32[C],
TYR360CE21431[N], 1[O], 12[C],
TYR360C1639[C], 1[S], 6[O],
TYR360O532[C], 3[O],
TYR360CA3332[N], 8[O], 23[C],
TYR360CZ635[C], 1[O],
TYR360CG2933[O], 4[N], 22[C],
TYR360CD115312[C], 2[O], 1[N],
GLU361CB1237[C], 3[O], 1[S], 1[N],
GLU361OE1731[S], 2[O], 4[C],
GLU361CA1431[S], 6[O], 1[N], 6[C],
GLU361CD734[C], 1[S], 2[O],
GLU361OE2731[S], 2[O], 4[C],
GLU361CG936[C], 2[O], 1[S],
GLU361C1431[N], 1[S], 5[O], 7[C],
GLU361O832[O], 1[N], 5[C],
GLU361N2237[O], 1[S], 2[N], 12[C],
GLY362O131[O],
GLY362CA1232[N], 4[O], 6[C],
GLY362C633[C], 3[O],
GLY362N1739[C], 1[S], 6[O], 1[N],
ALA363CB1436[O], 8[C],
ALA363O232[O],
ALA363C232[O],
ALA363CA632[O], 4[C],
ALA363N1136[C], 5[O],
SER364C232[O],
SER364N232[O],
ASP365O332[N], 1[C],
ASP365CA932[N], 2[O], 5[C],
ASP365CG23311[C], 6[O], 6[N],
ASP365CB2636[N], 4[O], 16[C],
ASP365C732[N], 2[O], 3[C],
ASP365OD22936[N], 6[O], 17[C],
ASP365N432[O], 2[C],
ASP365OD11232[N], 4[O], 6[C],
ILE366O131[C],
ILE366CG118312[C], 3[N], 3[O],
ILE366CB831[N], 2[O], 5[C],
ILE366CA231[O], 1[C],
ILE366CG21131[N], 2[O], 8[C],
ILE366CD11933[O], 6[N], 10[C],
ILE366C131[C],
ILE366N532[O], 1[N], 2[C],
GLN367NE2131[O],
LEU369CB131[C],
LEU369CD11436[N], 8[C],
LEU369CG532[C], 3[N],
LEU369CD2532[C], 3[N],
VAL370CG1131[C],
VAL370CB131[C],
VAL370N131[C],
VAL370CA131[C],
VAL370CG2531[O], 4[C],
Total = 245



Download csv file of statistical distribution of contacts