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: AGS_B_5(4KO8) / Model_86(4KO8/B) = [7.6] Download811.8522.00MKKQNNGLIKNPFLWLLFIFFLVTGFQYFYSGNNSGGSQQINYTELVQEITDGNVKELTYQPNGSVIEVSGVYKNPKTSKEGTGIQFFTPSVTKVEKFTSTILPADTTVSELQKLATDHKAEVTVKHESSSGIWINLLVSIVPFGILFFFLFSMMGNMGGGNGRNPMSFGRSKAKAANKEDIKVRFSDVAGAEEEKQELVEVVEFLKDPKRFTKLGARIPAGVLLEGPPGTGKTLLAKAVAGEAGVPFFSISGSDFVEMFVGVGASRVRSLFEDAKKAAPAIIFIDEIDAVGRQRGVGLGGGNDEREQTLNQLLIEMDGFEGNEGIIVIAATNRSDVLDPALLRPGRFDRKVLVGRPDVKGREAILKVHAKNKPLAEDVDLKLVAQQTPGFVGADLENVLNEAALVAARRNKSIIDASDIDEAEDRVIAGPSKKDKTVSQKERELVAYHEAGHTIVGLVLSNARVVHKVTIVPRGRAGGYMIALPKEDQMLLSKEDMKEQLAGLMGGRVAEEIIFNVQTTGASNDFEQATQMARAMVTEYGMSEKLGPVQYEGNHAMLGAQSPQKSISEQTAYEIDEEVRSLLNEARNKAAEIIQSNRETHKLIAEALLKYETLDSTQIKALYETGKMPEAVEEESHALSYDEVKSKMNDEK
Complex: ADP_C_8(2R65) / Model_43(2R65/C) = [6.7] Download837.7928.96MKKQNNGLIKNPFLWLLFIFFLVTGFQYFYSGNNSGGSQQINYTELVQEITDGNVKELTYQPNGSVIEVSGVYKNPKTSKEGTGIQFFTPSVTKVEKFTSTILPADTTVSELQKLATDHKAEVTVKHESSSGIWINLLVSIVPFGILFFFLFSMMGNMGGGNGRNPMSFGRSKAKAANKEDIKVRFSDVAGAEEEKQELVEVVEFLKDPKRFTKLGARIPAGVLLEGPPGTGKTLLAKAVAGEAGVPFFSISGSDFVEMFVGVGASRVRSLFEDAKKAAPAIIFIDEIDAVGRQRGVGLGGGNDEREQTLNQLLIEMDGFEGNEGIIVIAATNRSDVLDPALLRPGRFDRKVLVGRPDVKGREAILKVHAKNKPLAEDVDLKLVAQQTPGFVGADLENVLNEAALVAARRNKSIIDASDIDEAEDRVIAGPSKKDKTVSQKERELVAYHEAGHTIVGLVLSNARVVHKVTIVPRGRAGGYMIALPKEDQMLLSKEDMKEQLAGLMGGRVAEEIIFNVQTTGASNDFEQATQMARAMVTEYGMSEKLGPVQYEGNHAMLGAQSPQKSISEQTAYEIDEEVRSLLNEARNKAAEIIQSNRETHKLIAEALLKYETLDSTQIKALYETGKMPEAVEEESHALSYDEVKSKMNDEK
Complex: ANP_B_2(1IY0) / Model_11(1IY0/A) = [5.4] Download1548.4518.68MKKQNNGLIKNPFLWLLFIFFLVTGFQYFYSGNNSGGSQQINYTELVQEITDGNVKELTYQPNGSVIEVSGVYKNPKTSKEGTGIQFFTPSVTKVEKFTSTILPADTTVSELQKLATDHKAEVTVKHESSSGIWINLLVSIVPFGILFFFLFSMMGNMGGGNGRNPMSFGRSKAKAANKEDIKVRFSDVAGAEEEKQELVEVVEFLKDPKRFTKLGARIPAGVLLEGPPGTGKTLLAKAVAGEAGVPFFSISGSDFVEMFVGVGASRVRSLFEDAKKAAPAIIFIDEIDAVGRQRGVGLGGGNDEREQTLNQLLIEMDGFEGNEGIIVIAATNRSDVLDPALLRPGRFDRKVLVGRPDVKGREAILKVHAKNKPLAEDVDLKLVAQQTPGFVGADLENVLNEAALVAARRNKSIIDASDIDEAEDRVIAGPSKKDKTVSQKERELVAYHEAGHTIVGLVLSNARVVHKVTIVPRGRAGGYMIALPKEDQMLLSKEDMKEQLAGLMGGRVAEEIIFNVQTTGASNDFEQATQMARAMVTEYGMSEKLGPVQYEGNHAMLGAQSPQKSISEQTAYEIDEEVRSLLNEARNKAAEIIQSNRETHKLIAEALLKYETLDSTQIKALYETGKMPEAVEEESHALSYDEVKSKMNDEK
Consensus
[pKd Mean = 6.57]		-1066
(s=341)		23
(s=4)		MKKQNNGLIKNPFLWLLFIFFLVTGFQYFYSGNNSGGSQQINYTELVQEITDGNVKELTYQPNGSVIEVSGVYKNPKTSKEGTGIQFFTPSVTKVEKFTSTILPADTTVSELQKLATDHKAEVTVKHESSSGIWINLLVSIVPFGILFFFLFSMMGNMGGGNGRNPMSFGRSKAKAANKEDIKVRFSDVAGAEEEKQELVEVVEFLKDPKRFTKLGARIPAGVLLEGPPGTGKTLLAKAVAGEAGVPFFSISGSDFVEMFVGVGASRVRSLFEDAKKAAPAIIFIDEIDAVGRQRGVGLGGGNDEREQTLNQLLIEMDGFEGNEGIIVIAATNRSDVLDPALLRPGRFDRKVLVGRPDVKGREAILKVHAKNKPLAEDVDLKLVAQQTPGFVGADLENVLNEAALVAARRNKSIIDASDIDEAEDRVIAGPSKKDKTVSQKERELVAYHEAGHTIVGLVLSNARVVHKVTIVPRGRAGGYMIALPKEDQMLLSKEDMKEQLAGLMGGRVAEEIIFNVQTTGASNDFEQATQMARAMVTEYGMSEKLGPVQYEGNHAMLGAQSPQKSISEQTAYEIDEEVRSLLNEARNKAAEIIQSNRETHKLIAEALLKYETLDSTQIKALYETGKMPEAVEEESHALSYDEVKSKMNDEK



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]
VAL184CG1935[C], 3[O], 1[N],
VAL184CG21136[O], 5[C],
ASP188OD1231[C], 1[N],
ASP188CG633[C], 2[N], 1[O],
VAL189CG134317[C], 2[O], 15[N],
VAL189CG238315[N], 3[O], 20[C],
LYS196CE333[N],
LYS196NZ434[N],
LEU225CG131[O],
LEU225CD2433[O], 1[P],
LEU225CD1333[O],
PRO228CD535[O],
PRO228CG535[O],
PRO229CG1831[S], 4[P], 1[N], 12[O],
PRO229CD1531[N], 4[P], 9[O], 1[S],
THR231CG23537[C], 6[P], 7[N], 15[O],
THR231OG144320[O], 8[P], 8[N], 1[S], 7[C],
LYS233NZ3131[N], 7[P], 22[O], 1[S],
LYS233CE3031[S], 21[O], 1[N], 7[P],
LYS233CG3432[N], 8[P], 23[O], 1[S],
LYS233CD2631[S], 7[P], 1[N], 17[O],
THR234OG142326[O], 8[P], 1[N], 1[S], 6[C],
THR234CG23937[C], 23[O], 1[N], 8[P],
LEU235CD168330[C], 20[O], 3[P], 15[N],
LEU235CD272323[O], 4[P], 15[N], 30[C],
LEU235CG72323[O], 4[P], 15[N], 30[C],
LEU236CG732[O], 3[N], 2[C],
LEU236CD1631[C], 3[N], 2[O],
LEU236CD2533[N], 2[C],
LYS238CD1133[C], 7[O], 1[P],
LYS238CG636[O],
LYS238CE835[O], 1[P], 2[C],
LYS238NZ1539[O], 2[P], 4[C],
PHE248CZ131[O],
PHE284CE21333[P], 10[O],
PHE284CD2232[O],
PHE284CE1736[O], 1[P],
PHE284CZ16312[O], 4[P],
PHE284CD1232[O],
PHE284CG131[O],
ASP286OD22336[P], 17[O],
ASP286CG22317[O], 5[P],
ASP286OD128320[O], 7[P], 1[N],
GLU287CG831[S], 5[O], 2[P],
GLU287OE2831[S], 2[P], 5[O],
GLU287OE1831[P], 6[O], 1[S],
GLU287CD835[O], 2[P], 1[S],
ASP289OD1232[O],
THR332OG1131[O],
THR332CG2131[O],
ASN333CG1233[P], 8[O], 1[S],
ASN333ND21631[S], 10[O], 1[N], 4[P],
ASN333OD1634[O], 1[P], 1[S],
VAL354CG11633[C], 7[O], 2[P], 4[N],
VAL354CG21033[C], 2[N], 1[P], 4[O],
PRO357CD1738[N], 9[C],
PRO357CG21311[N], 10[C],
ASP358OD2633[N], 3[C],
ASP358OD1331[C], 2[N],
ASP358CG332[N], 1[C],
LYS360CD231[C], 1[N],
LYS360CE332[N], 1[C],
LYS360CG533[N], 2[C],
ILE365CG248313[N], 1[P], 10[O], 24[C],
ILE365CG146323[C], 15[N], 2[P], 6[O],
ILE365CD147316[N], 2[P], 6[O], 23[C],
VAL368CG132317[C], 9[N], 6[O],
VAL368CG22938[N], 4[O], 17[C],
HIS369CG34319[C], 8[N], 7[O],
HIS369NE251313[O], 1[P], 11[N], 26[C],
HIS369CD23839[N], 8[O], 21[C],
HIS369ND13638[N], 7[O], 21[C],
HIS369CE146324[C], 12[O], 1[P], 9[N],
VAL392CG11837[C], 3[N], 2[P], 6[O],
VAL392CG21831[P], 3[N], 8[O], 6[C],
ASP395CG131[O],
LEU396CG733[N], 4[C],
LEU396CD11436[N], 8[C],
GLU397OE23536[N], 1[P], 11[O], 17[C],
GLU397CG33319[C], 8[O], 6[N],
GLU397OE147315[O], 3[P], 9[N], 20[C],
GLU397CD40319[C], 7[N], 2[P], 12[O],
ASN398ND2933[O], 6[C],
ASN398OD1633[C], 3[O],
ASN398CG633[C], 3[O],
ASN401ND2131[O],
Total = 86



Download csv file of statistical distribution of contacts