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] : 2 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: ATP_A_3(3FCE) / Model_39(3FCE/A) = [7.6] Download1100.9614.29MSNKPIADMIETIEHFAQTQPSYPVYNVLGQEHTYGDLKADSDSLAAVIDQLGLPEKSPVVVFGGQEYEMLATFVALTKSGHAYIPIDSHSALERVSAILEVAEPSLIIAISAFPLEQVSTPMINLAQVQEAFAQGNNYEITHPVKGDDNYYIIFTSGTTGKPKGVQISHDNLLSFTNWMITDKEFATPSRPQMLAQPPYSFDLSVMYWAPTLALGGTLFTLPSVITQDFKQLFAAIFSLPIAIWTSTPSFADMAMLSEYFNSEKMPGITHFYFDGEELTVKTAQKLRERFPNARIINAYGPTEATVALSAVAVTDEMLATLKRLPIGYTKADSPTFIIDEEGNKLPNGEQGEIIVSGPAVSKGYMNNPEKTAEAFFEFEDLPAYHTGDVGTMTDEGLLLYGGRMDFQIKFNGYRIELEDVSQNLNKSRFIESAVAVPRYNKDHKVQNLLAYVILKDGVREQFERDIDITKAIKEDLTDIMMSYMMPSKFLYRDSLPLTPNGKIDIKGLINEVNKR
Complex: AMP_A_2(3E7X) / Model_40(3E7X/A) = [6.5] Download743.7421.83MSNKPIADMIETIEHFAQTQPSYPVYNVLGQEHTYGDLKADSDSLAAVIDQLGLPEKSPVVVFGGQEYEMLATFVALTKSGHAYIPIDSHSALERVSAILEVAEPSLIIAISAFPLEQVSTPMINLAQVQEAFAQGNNYEITHPVKGDDNYYIIFTSGTTGKPKGVQISHDNLLSFTNWMITDKEFATPSRPQMLAQPPYSFDLSVMYWAPTLALGGTLFTLPSVITQDFKQLFAAIFSLPIAIWTSTPSFADMAMLSEYFNSEKMPGITHFYFDGEELTVKTAQKLRERFPNARIINAYGPTEATVALSAVAVTDEMLATLKRLPIGYTKADSPTFIIDEEGNKLPNGEQGEIIVSGPAVSKGYMNNPEKTAEAFFEFEDLPAYHTGDVGTMTDEGLLLYGGRMDFQIKFNGYRIELEDVSQNLNKSRFIESAVAVPRYNKDHKVQNLLAYVILKDGVREQFERDIDITKAIKEDLTDIMMSYMMPSKFLYRDSLPLTPNGKIDIKGLINEVNKR
Consensus
[pKd Mean = 7.05]		-922
(s=178)		18
(s=3)		MSNKPIADMIETIEHFAQTQPSYPVYNVLGQEHTYGDLKADSDSLAAVIDQLGLPEKSPVVVFGGQEYEMLATFVALTKSGHAYIPIDSHSALERVSAILEVAEPSLIIAISAFPLEQVSTPMINLAQVQEAFAQGNNYEITHPVKGDDNYYIIFTSGTTGKPKGVQISHDNLLSFTNWMITDKEFATPSRPQMLAQPPYSFDLSVMYWAPTLALGGTLFTLPSVITQDFKQLFAAIFSLPIAIWTSTPSFADMAMLSEYFNSEKMPGITHFYFDGEELTVKTAQKLRERFPNARIINAYGPTEATVALSAVAVTDEMLATLKRLPIGYTKADSPTFIIDEEGNKLPNGEQGEIIVSGPAVSKGYMNNPEKTAEAFFEFEDLPAYHTGDVGTMTDEGLLLYGGRMDFQIKFNGYRIELEDVSQNLNKSRFIESAVAVPRYNKDHKVQNLLAYVILKDGVREQFERDIDITKAIKEDLTDIMMSYMMPSKFLYRDSLPLTPNGKIDIKGLINEVNKR



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]
ARG95CZ121[O],
ILE154CG2424[O],
THR156CG21324[P], 9[O],
THR156OG120214[O], 2[C], 4[P],
SER157OG1128[O], 3[P],
LYS164CD121[O],
LYS164CE421[P], 3[O],
LYS164NZ621[P], 5[O],
LYS164CG222[O],
VAL166CG2222[O],
PHE202CG726[O], 1[P],
PHE202CZ1222[P], 3[C], 7[O],
PHE202CD11022[P], 1[C], 7[O],
PHE202CE11429[O], 3[C], 2[P],
PHE202CE2726[O], 1[P],
PHE202CD2722[P], 5[O],
ASP203OD11222[P], 8[O], 2[C],
ASP203CG1222[P], 8[O], 2[C],
ASP203OD21222[P], 2[C], 8[O],
LEU204CG121[O],
LEU204CD1321[P], 2[O],
THR248CG2121[O],
PRO249CD1828[N], 10[C],
PRO249CG1628[N], 8[C],
PHE274CG121[N],
ASP275OD12427[N], 4[O], 13[C],
ASP275CG24213[C], 4[O], 7[N],
ASP275OD21625[N], 7[C], 4[O],
GLU277OE1321[N], 2[O],
GLU277CD1422[O], 8[C], 4[N],
GLU277CG27210[N], 13[C], 4[O],
GLU277OE2622[N], 1[O], 3[C],
GLU278CG1528[C], 7[N],
GLU278OE1723[C], 4[N],
GLU278CD925[C], 4[N],
GLU278OE2522[C], 3[N],
LEU279CG624[N], 2[C],
LEU279CD1222[N],
LEU279CD2421[C], 3[N],
ASN298OD120210[N], 10[C],
ASN298CG1628[C], 8[N],
ASN298ND21628[N], 8[C],
TYR300CG36210[N], 20[C], 6[O],
TYR300CE236220[C], 6[O], 10[N],
TYR300CD139210[N], 20[C], 9[O],
TYR300CE138220[C], 8[O], 10[N],
TYR300CZ3626[O], 20[C], 10[N],
TYR300CD236220[C], 6[O], 10[N],
PRO302CG2622[P], 13[O], 11[C],
PRO302CD2922[P], 4[N], 12[C], 11[O],
THR303OG12524[P], 16[O], 5[C],
THR303CG21322[P], 2[C], 9[O],
GLU304OE21924[P], 2[C], 13[O],
GLU304CD1922[C], 13[O], 4[P],
GLU304CG222[O],
GLU304OE12424[P], 14[O], 6[C],
VAL307CG1121[O],
VAL307CG2121[O],
SER310OG623[N], 3[C],
VAL312CG1121[N],
ILE327CG11628[C], 8[N],
ILE327CD121210[N], 11[C],
ILE327CG224214[C], 10[N],
ILE354CG2121[O],
ILE354CD1724[C], 3[O],
TYR385CE2824[O], 4[C],
TYR385CD2222[O],
TYR385CZ323[O],
THR387OG1925[C], 4[O],
THR387CG2923[O], 6[C],
ASP389CG3326[N], 9[O], 18[C],
ASP389OD235218[C], 10[O], 1[P], 6[N],
ASP389OD13828[N], 20[C], 10[O],
TYR401CG33210[N], 17[C], 6[O],
TYR401CE23526[O], 19[C], 10[N],
TYR401CE13529[N], 6[O], 20[C],
TYR401CD23426[O], 18[C], 10[N],
TYR401CD135210[N], 19[C], 6[O],
TYR401CZ37210[N], 20[C], 7[O],
ARG404CZ3523[P], 2[N], 17[O], 13[C],
ARG404CG2422[N], 1[P], 10[O], 11[C],
ARG404CD2823[N], 2[P], 12[O], 11[C],
ARG404NE3323[P], 3[N], 14[O], 13[C],
ASP406OD1121[O],
PHE407CE2121[O],
PHE407CZ121[O],
PHE407CD2121[O],
GLN408CD1221[P], 6[O], 5[C],
GLN408OE11427[O], 5[C], 1[P], 1[N],
GLN408CG1124[C], 6[O], 1[P],
GLN408NE21121[P], 4[C], 6[O],
LYS410CG2027[O], 9[C], 1[P], 3[N],
LYS410CE2021[P], 3[N], 7[O], 9[C],
LYS410CD1921[P], 3[N], 7[O], 8[C],
LYS410NZ1921[P], 3[N], 8[C], 7[O],
ARG415CG1224[C], 7[O], 1[P],
ARG415CZ1127[O], 3[C], 1[P],
ARG415NE1121[P], 7[O], 3[C],
ARG415CD1325[C], 7[O], 1[P],
GLU419OE2121[O],
GLU419CD321[N], 1[O], 1[C],
GLU419OE1521[N], 1[O], 3[C],
GLU419CG321[C], 1[O], 1[N],
ASN501ND2825[O], 3[P],
ASN501OD1121[O],
ASN501CG121[O],
LYS503CE1823[C], 11[O], 3[P], 1[N],
LYS503NZ23213[O], 6[C], 1[N], 3[P],
LYS503CG822[P], 6[O],
LYS503CD1725[C], 8[O], 1[N], 3[P],
LYS507CE121[O],
LYS507NZ321[P], 2[O],
Total = 112



Download csv file of statistical distribution of contacts