Atome 2 Filter

Binding Site Prediction
[Download fasta file] - [Download text file]
Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 5 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: XG4_A_10(4IR9) / Model_23(4IR9/A) = [6.6]	Download	1107.78	18.13	MLIFPLLNDLSRKIIHIDMDAFFAAVEIKDNPKLRGKPVIIGSDPRQTGGRGVVSTCSYEARAFGVHSAMSSKEAYERCPQAVFISGNYEKYKAVGLQIRAIFKRYTDLIEPMSIDEAYLDVTENKLGIKSAVKIARLIQKDIWQELHLTASAGISYNKFLAKMASDYQKPHGLTVILPEQAEDFLKQMDISKFHGVGKKTVERLHQMGVFTGADLLEVPEVTLIDRFGRLGYDLYRKARGIHNSPVKSNRIRKSIGKEKTYGKILRAEEDIKKELTLLSEKVALNLHQQEKAGKIVILKIRYEDFSTLTKRKSIAQKTQDASQISQIALQLYEELSEKERGVRLLGITMTGF
Complex: DZ4_F_7(4IRD) / Model_7(4IRD/F) = [5.4]	Download	1278.93	17.00	MLIFPLLNDLSRKIIHIDMDAFFAAVEIKDNPKLRGKPVIIGSDPRQTGGRGVVSTCSYEARAFGVHSAMSSKEAYERCPQAVFISGNYEKYKAVGLQIRAIFKRYTDLIEPMSIDEAYLDVTENKLGIKSAVKIARLIQKDIWQELHLTASAGISYNKFLAKMASDYQKPHGLTVILPEQAEDFLKQMDISKFHGVGKKTVERLHQMGVFTGADLLEVPEVTLIDRFGRLGYDLYRKARGIHNSPVKSNRIRKSIGKEKTYGKILRAEEDIKKELTLLSEKVALNLHQQEKAGKIVILKIRYEDFSTLTKRKSIAQKTQDASQISQIALQLYEELSEKERGVRLLGITMTGF
Complex: 0KX_A_10(4IRC) / Model_29(4IRC/A) = [5.0]	Download	1096.26	16.57	MLIFPLLNDLSRKIIHIDMDAFFAAVEIKDNPKLRGKPVIIGSDPRQTGGRGVVSTCSYEARAFGVHSAMSSKEAYERCPQAVFISGNYEKYKAVGLQIRAIFKRYTDLIEPMSIDEAYLDVTENKLGIKSAVKIARLIQKDIWQELHLTASAGISYNKFLAKMASDYQKPHGLTVILPEQAEDFLKQMDISKFHGVGKKTVERLHQMGVFTGADLLEVPEVTLIDRFGRLGYDLYRKARGIHNSPVKSNRIRKSIGKEKTYGKILRAEEDIKKELTLLSEKVALNLHQQEKAGKIVILKIRYEDFSTLTKRKSIAQKTQDASQISQIALQLYEELSEKERGVRLLGITMTGF
Complex: TTP_A_9(2OH2) / Model_103(2OH2/A) = [4.9]	Download	1023.18	19.37	MLIFPLLNDLSRKIIHIDMDAFFAAVEIKDNPKLRGKPVIIGSDPRQTGGRGVVSTCSYEARAFGVHSAMSSKEAYERCPQAVFISGNYEKYKAVGLQIRAIFKRYTDLIEPMSIDEAYLDVTENKLGIKSAVKIARLIQKDIWQELHLTASAGISYNKFLAKMASDYQKPHGLTVILPEQAEDFLKQMDISKFHGVGKKTVERLHQMGVFTGADLLEVPEVTLIDRFGRLGYDLYRKARGIHNSPVKSNRIRKSIGKEKTYGKILRAEEDIKKELTLLSEKVALNLHQQEKAGKIVILKIRYEDFSTLTKRKSIAQKTQDASQISQIALQLYEELSEKERGVRLLGITMTGF
Complex: 1FZ_A_8(4R8U) / Model_5(4R8U/A) = [4.5]	Download	769.69	16.57	MLIFPLLNDLSRKIIHIDMDAFFAAVEIKDNPKLRGKPVIIGSDPRQTGGRGVVSTCSYEARAFGVHSAMSSKEAYERCPQAVFISGNYEKYKAVGLQIRAIFKRYTDLIEPMSIDEAYLDVTENKLGIKSAVKIARLIQKDIWQELHLTASAGISYNKFLAKMASDYQKPHGLTVILPEQAEDFLKQMDISKFHGVGKKTVERLHQMGVFTGADLLEVPEVTLIDRFGRLGYDLYRKARGIHNSPVKSNRIRKSIGKEKTYGKILRAEEDIKKELTLLSEKVALNLHQQEKAGKIVILKIRYEDFSTLTKRKSIAQKTQDASQISQIALQLYEELSEKERGVRLLGITMTGF
Consensus [pKd Mean = 5.28]	-	1055 (s=165)	17 (s=1)	MLIFPLLNDLSRKIIHIDMDAFFAAVEIKDNPKLRGKPVIIGSDPRQTGGRGVVSTCSYEARAFGVHSAMSSKEAYERCPQAVFISGNYEKYKAVGLQIRAIFKRYTDLIEPMSIDEAYLDVTENKLGIKSAVKIARLIQKDIWQELHLTASAGISYNKFLAKMASDYQKPHGLTVILPEQAEDFLKQMDISKFHGVGKKTVERLHQMGVFTGADLLEVPEVTLIDRFGRLGYDLYRKARGIHNSPVKSNRIRKSIGKEKTYGKILRAEEDIKKELTLLSEKVALNLHQQEKAGKIVILKIRYEDFSTLTKRKSIAQKTQDASQISQIALQLYEELSEKERGVRLLGITMTGF

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
HIS	16	ND1	4	8	4[O],
HIS	16	CE1	14	8	1[P], 13[O],
HIS	16	NE2	7	8	7[O],
ASP	18	OD2	120	8	14[C], 4[N], 78[O], 24[P],
ASP	18	OD1	140	8	4[N], 88[O], 24[P], 24[C],
ASP	18	CG	116	8	24[P], 77[O], 4[N], 11[C],
MET	19	CE	2	8	2[O],
MET	19	CG	37	8	4[P], 25[O], 8[C],
MET	19	SD	5	8	5[O],
ASP	20	OD1	47	8	12[P], 35[O],
ASP	20	CG	59	8	16[P], 43[O],
ASP	20	OD2	49	8	37[O], 12[P],
PHE	22	CG	114	8	13[P], 4[N], 62[O], 35[C],
PHE	22	CE1	34	8	19[C], 15[O],
PHE	22	CD1	73	8	7[P], 38[O], 1[N], 27[C],
PHE	22	CD2	103	8	13[P], 44[O], 9[N], 37[C],
PHE	22	CZ	35	8	19[C], 16[O],
PHE	22	CE2	62	8	34[C], 28[O],
PHE	23	CD2	138	8	39[O], 24[N], 5[P], 70[C],
PHE	23	CG	128	8	59[C], 7[P], 42[O], 20[N],
PHE	23	CZ	130	8	22[N], 39[O], 1[P], 68[C],
PHE	23	CE1	128	8	40[O], 19[N], 10[P], 59[C],
PHE	23	CE2	136	8	25[N], 37[O], 1[P], 73[C],
PHE	23	CD1	120	8	41[O], 15[N], 10[P], 54[C],
VAL	26	CG2	7	8	7[O],
ILE	41	CG1	20	8	7[O], 13[C],
ILE	41	CG2	46	8	27[C], 8[N], 11[O],
ILE	41	CD1	18	8	10[C], 8[O],
SER	43	OG	1	8	1[N],
VAL	53	CG2	39	8	18[C], 14[N], 7[O],
VAL	53	CG1	25	8	6[O], 8[N], 11[C],
VAL	54	CG1	40	8	6[O], 10[N], 24[C],
VAL	54	CG2	4	8	1[C], 3[N],
SER	55	OG	127	8	27[O], 29[N], 71[C],
THR	56	OG1	214	8	23[P], 29[N], 87[O], 75[C],
THR	56	CG2	198	8	72[C], 23[P], 78[O], 25[N],
CYS	57	SG	19	8	2[C], 1[P], 16[O],
TYR	59	CE1	40	8	31[O], 9[P],
TYR	59	CE2	45	8	11[P], 34[O],
TYR	59	CZ	49	8	38[O], 11[P],
TYR	59	CD2	30	8	6[P], 24[O],
TYR	59	CG	18	8	15[O], 3[P],
TYR	59	CD1	29	8	21[O], 8[P],
ARG	62	CD	51	8	1[C], 2[N], 34[O], 14[P],
ARG	62	CG	26	8	3[P], 23[O],
ARG	62	CZ	116	8	11[C], 24[P], 76[O], 5[N],
ARG	62	NE	75	8	4[N], 54[O], 16[P], 1[C],
HIS	67	ND1	1	8	1[O],
SER	68	OG	223	8	34[N], 88[O], 23[P], 78[C],
TYR	92	CD2	18	8	9[O], 9[C],
TYR	92	CD1	32	8	11[O], 21[C],
TYR	92	CE1	27	8	9[O], 18[C],
TYR	92	CG	24	8	16[C], 8[O],
TYR	92	CE2	16	8	8[O], 8[C],
TYR	92	CZ	15	8	7[O], 8[C],
SER	114	OG	99	8	7[P], 42[O], 9[N], 41[C],
ILE	115	CG2	38	8	3[N], 13[O], 22[C],
ILE	115	CD1	33	8	9[O], 24[C],
ILE	115	CG1	29	8	20[C], 9[O],
ASP	116	OD1	173	8	50[C], 24[P], 84[O], 15[N],
ASP	116	CG	173	8	86[O], 13[N], 24[P], 50[C],
ASP	116	OD2	177	8	52[C], 24[P], 87[O], 14[N],
GLU	117	CG	76	8	14[C], 14[P], 45[O], 3[N],
GLU	117	CD	85	8	16[C], 48[O], 6[N], 15[P],
GLU	117	OE1	87	8	19[C], 15[P], 2[N], 51[O],
GLU	117	OE2	89	8	15[P], 52[O], 4[N], 18[C],
THR	150	OG1	8	8	8[O],
SER	152	OG	32	8	9[P], 23[O],
LYS	163	CD	2	8	2[O],
LYS	163	CG	2	8	2[O],
LYS	163	NZ	22	8	17[O], 4[P], 1[C],
LYS	163	CE	19	8	1[C], 3[P], 15[O],
SER	166	OG	11	8	1[P], 10[O],
ASP	167	OD2	52	8	1[C], 40[O], 11[P],
ASP	167	CG	54	8	10[P], 43[O], 1[C],
ASP	167	OD1	82	8	21[P], 4[N], 56[O], 1[C],
LYS	170	CE	97	8	24[P], 4[N], 69[O],
LYS	170	NZ	103	8	71[O], 4[N], 24[P], 4[C],
LYS	170	CG	54	8	12[P], 42[O],
LYS	170	CD	88	8	1[C], 24[P], 59[O], 4[N],
PRO	171	CG	14	8	12[O], 2[P],
PRO	171	CD	14	8	2[P], 12[O],
HIS	195	CE1	1	8	1[O],
HIS	195	ND1	1	8	1[O],
Total = 84


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