Atome 2 Filter

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]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: ACP_A_2(1O6Y) / Model_6(1O6Y/A) = [5.5]	Download	1220.38	22.67	MIQIGKIFAGRYRIVKQIGRGGMADVYLAKDLILDGEEVAVKVLRTNYQTDPIAVARFQREARAMADLDHPHIVRITDIGEEDGQQYLAMEYVAGLDLKRYIKEHYPLSNEEAVRIMGQILLAMRLAHTRGIVHRDLKPQNILLTPDGTAKVTDFGIAVAFAETSLTQTNSMLGSVHYLSPEQARGSKATVQSDIYAMGIIFYEMLTGHIPYDGDSAVTIALQHFQNPLPSVIAENSSVPQALENVIIKATAKKLTNRYRSVSEMYVDLSSSLSYNRRNESKLIFDETSKADTKTLPKVSQSTLTSIPKVQAQTEHKSIKNPSQAVTEETYQPQAPKKHRFKMRYLILLASLVLVAASLIWILSRTPATIAIPDVAGQTVAEAKATLKKANFEIGEEKTEASEKVEEGRIIRTDPGAGTGRKEGTKINLVVSSGKQSFQISNYVGRKSSDVIAELKEKKVPDNLIKIEEEESNESEAGTVLKQSLPEGTTYDLSKATQIVLTVAKKATTIQLGNYIGRNSTEVISELKQKKVPENLIKIEEEESSESEPGTIMKQSPGAGTTYDVSKPTQIVLTVAKKVTSVAMPSYIGSSLEFTKNNLIQIVGIKEANIEVVEVTTAPAGSVEGMVVEQSPRAGEKVDLNKTRVKISIYKPKTTSATP
Complex: ADP_A_2(3F61) / Model_8(3F61/A) = [5.5]	Download	777.95	17.29	MIQIGKIFAGRYRIVKQIGRGGMADVYLAKDLILDGEEVAVKVLRTNYQTDPIAVARFQREARAMADLDHPHIVRITDIGEEDGQQYLAMEYVAGLDLKRYIKEHYPLSNEEAVRIMGQILLAMRLAHTRGIVHRDLKPQNILLTPDGTAKVTDFGIAVAFAETSLTQTNSMLGSVHYLSPEQARGSKATVQSDIYAMGIIFYEMLTGHIPYDGDSAVTIALQHFQNPLPSVIAENSSVPQALENVIIKATAKKLTNRYRSVSEMYVDLSSSLSYNRRNESKLIFDETSKADTKTLPKVSQSTLTSIPKVQAQTEHKSIKNPSQAVTEETYQPQAPKKHRFKMRYLILLASLVLVAASLIWILSRTPATIAIPDVAGQTVAEAKATLKKANFEIGEEKTEASEKVEEGRIIRTDPGAGTGRKEGTKINLVVSSGKQSFQISNYVGRKSSDVIAELKEKKVPDNLIKIEEEESNESEAGTVLKQSLPEGTTYDLSKATQIVLTVAKKATTIQLGNYIGRNSTEVISELKQKKVPENLIKIEEEESSESEPGTIMKQSPGAGTTYDVSKPTQIVLTVAKKVTSVAMPSYIGSSLEFTKNNLIQIVGIKEANIEVVEVTTAPAGSVEGMVVEQSPRAGEKVDLNKTRVKISIYKPKTTSATP
Complex: AGS_A_2(3ORK) / Model_128(3ORK/A) = [5.0]	Download	1089.70	16.52	MIQIGKIFAGRYRIVKQIGRGGMADVYLAKDLILDGEEVAVKVLRTNYQTDPIAVARFQREARAMADLDHPHIVRITDIGEEDGQQYLAMEYVAGLDLKRYIKEHYPLSNEEAVRIMGQILLAMRLAHTRGIVHRDLKPQNILLTPDGTAKVTDFGIAVAFAETSLTQTNSMLGSVHYLSPEQARGSKATVQSDIYAMGIIFYEMLTGHIPYDGDSAVTIALQHFQNPLPSVIAENSSVPQALENVIIKATAKKLTNRYRSVSEMYVDLSSSLSYNRRNESKLIFDETSKADTKTLPKVSQSTLTSIPKVQAQTEHKSIKNPSQAVTEETYQPQAPKKHRFKMRYLILLASLVLVAASLIWILSRTPATIAIPDVAGQTVAEAKATLKKANFEIGEEKTEASEKVEEGRIIRTDPGAGTGRKEGTKINLVVSSGKQSFQISNYVGRKSSDVIAELKEKKVPDNLIKIEEEESNESEAGTVLKQSLPEGTTYDLSKATQIVLTVAKKATTIQLGNYIGRNSTEVISELKQKKVPENLIKIEEEESSESEPGTIMKQSPGAGTTYDVSKPTQIVLTVAKKVTSVAMPSYIGSSLEFTKNNLIQIVGIKEANIEVVEVTTAPAGSVEGMVVEQSPRAGEKVDLNKTRVKISIYKPKTTSATP
Consensus [pKd Mean = 5.33]	-	1029 (s=185)	18 (s=2)	MIQIGKIFAGRYRIVKQIGRGGMADVYLAKDLILDGEEVAVKVLRTNYQTDPIAVARFQREARAMADLDHPHIVRITDIGEEDGQQYLAMEYVAGLDLKRYIKEHYPLSNEEAVRIMGQILLAMRLAHTRGIVHRDLKPQNILLTPDGTAKVTDFGIAVAFAETSLTQTNSMLGSVHYLSPEQARGSKATVQSDIYAMGIIFYEMLTGHIPYDGDSAVTIALQHFQNPLPSVIAENSSVPQALENVIIKATAKKLTNRYRSVSEMYVDLSSSLSYNRRNESKLIFDETSKADTKTLPKVSQSTLTSIPKVQAQTEHKSIKNPSQAVTEETYQPQAPKKHRFKMRYLILLASLVLVAASLIWILSRTPATIAIPDVAGQTVAEAKATLKKANFEIGEEKTEASEKVEEGRIIRTDPGAGTGRKEGTKINLVVSSGKQSFQISNYVGRKSSDVIAELKEKKVPDNLIKIEEEESNESEAGTVLKQSLPEGTTYDLSKATQIVLTVAKKATTIQLGNYIGRNSTEVISELKQKKVPENLIKIEEEESSESEPGTIMKQSPGAGTTYDVSKPTQIVLTVAKKVTSVAMPSYIGSSLEFTKNNLIQIVGIKEANIEVVEVTTAPAGSVEGMVVEQSPRAGEKVDLNKTRVKISIYKPKTTSATP

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
GLN	17	NE2	2	3	2[O],
GLN	17	CG	3	3	3[O],
ILE	18	CD1	44	3	6[O], 23[C], 15[N],
ILE	18	CG1	45	3	24[C], 15[N], 6[O],
ILE	18	CG2	57	3	30[C], 15[N], 12[O],
ARG	20	CG	30	3	10[C], 17[O], 3[P],
ARG	20	CD	4	3	4[C],
MET	23	CG	16	3	11[O], 4[P], 1[C],
MET	23	SD	10	3	7[O], 2[P], 1[C],
MET	23	CE	21	3	1[C], 15[O], 5[P],
ASP	25	OD2	1	3	1[O],
ASP	25	CG	7	3	3[O], 1[P], 3[C],
ASP	25	OD1	14	3	5[C], 2[P], 7[O],
VAL	26	CG1	67	3	3[P], 19[O], 15[N], 30[C],
VAL	26	CG2	80	3	15[N], 31[C], 7[P], 27[O],
LEU	28	CD1	7	3	4[N], 3[C],
LYS	42	CD	49	3	24[O], 7[P], 12[C], 6[N],
LYS	42	NZ	67	3	22[C], 8[N], 29[O], 8[P],
LYS	42	CG	43	3	13[C], 6[N], 19[O], 5[P],
LYS	42	CE	72	3	9[N], 26[C], 8[P], 29[O],
LEU	44	CD1	2	3	2[O],
ARG	45	CD	4	3	4[O],
ARG	45	CG	3	3	3[O],
ARG	45	NE	1	3	1[O],
TYR	48	CE2	1	3	1[O],
TYR	48	CD2	1	3	1[O],
ARG	57	NE	1	3	1[O],
ARG	57	CZ	5	3	3[O], 1[S], 1[P],
PHE	58	CE1	5	3	5[O],
PHE	58	CZ	2	3	2[O],
PHE	58	CD1	5	3	5[O],
GLU	61	CG	2	3	2[O],
GLU	61	CD	10	3	7[O], 2[P], 1[C],
GLU	61	OE1	19	3	14[O], 4[P], 1[C],
GLU	61	OE2	14	3	2[C], 1[N], 8[O], 3[P],
MET	65	CE	13	3	2[P], 5[O], 3[C], 3[N],
MET	65	SD	4	3	1[N], 3[O],
VAL	74	CG2	31	3	15[N], 15[C], 1[O],
VAL	74	CG1	31	3	15[C], 15[N], 1[O],
ILE	76	CD1	3	3	3[N],
LEU	88	CD2	1	3	1[O],
MET	90	SD	48	3	15[N], 18[C], 3[P], 12[O],
MET	90	CE	55	3	15[N], 24[C], 3[P], 13[O],
MET	90	CG	28	3	1[O], 13[N], 14[C],
GLU	91	CG	11	3	5[C], 6[N],
GLU	91	OE2	3	3	3[N],
GLU	91	OE1	5	3	1[C], 4[N],
GLU	91	CD	9	3	6[N], 3[C],
TYR	92	CZ	13	3	6[N], 7[C],
TYR	92	CG	21	3	12[C], 9[N],
TYR	92	CE1	13	3	6[N], 7[C],
TYR	92	CD2	24	3	11[C], 13[N],
TYR	92	CE2	18	3	9[C], 9[N],
TYR	92	CD1	19	3	8[C], 11[N],
VAL	93	CG2	30	3	15[N], 15[C],
VAL	93	CG1	28	3	15[N], 13[C],
LEU	96	CG	1	3	1[O],
LEU	96	CD2	3	3	3[O],
ASP	97	OD1	65	3	30[C], 14[N], 18[O], 3[P],
ASP	97	OD2	68	3	23[O], 5[P], 29[C], 11[N],
ASP	97	CG	65	3	28[C], 11[N], 21[O], 5[P],
LYS	99	NZ	10	3	1[C], 2[P], 6[O], 1[S],
LYS	99	CE	6	3	1[P], 4[O], 1[S],
LYS	99	CG	7	3	6[O], 1[C],
LYS	99	CD	11	3	1[S], 7[O], 2[P], 1[C],
ARG	100	NE	32	3	4[N], 18[C], 10[O],
ARG	100	CZ	42	3	23[C], 8[N], 11[O],
ARG	100	CD	22	3	8[O], 2[N], 12[C],
ARG	100	CG	15	3	9[C], 6[O],
HIS	134	NE2	1	3	1[O],
ASP	136	OD1	24	3	7[P], 1[S], 15[O], 1[C],
ASP	136	CG	17	3	4[P], 1[S], 12[O],
ASP	136	OD2	16	3	4[P], 1[S], 11[O],
LYS	138	CG	16	3	12[O], 1[S], 3[P],
LYS	138	CD	19	3	4[P], 1[S], 14[O],
LYS	138	CE	33	3	2[C], 23[O], 1[S], 7[P],
LYS	138	NZ	35	3	3[C], 24[O], 1[S], 7[P],
GLN	140	OE1	47	3	27[O], 1[S], 7[P], 12[C],
GLN	140	CG	41	3	5[P], 1[S], 23[O], 12[C],
GLN	140	NE2	36	3	9[C], 1[N], 20[O], 1[S], 5[P],
GLN	140	CD	42	3	12[C], 5[P], 1[S], 24[O],
ASN	141	CG	44	3	7[P], 1[S], 25[O], 2[N], 9[C],
ASN	141	ND2	33	3	23[O], 1[S], 7[P], 2[C],
ASN	141	OD1	65	3	30[O], 1[S], 8[P], 21[C], 5[N],
LEU	143	CG	54	3	28[C], 15[N], 11[O],
LEU	143	CD1	63	3	30[C], 15[N], 17[O], 1[P],
LEU	143	CD2	54	3	11[O], 15[N], 28[C],
LYS	151	CD	2	3	2[N],
LYS	151	CG	7	3	1[C], 6[N],
THR	153	OG1	52	3	4[P], 14[O], 14[N], 20[C],
THR	153	CG2	74	3	15[N], 30[C], 6[P], 23[O],
ASP	154	OD2	63	3	8[P], 29[O], 6[N], 20[C],
ASP	154	CG	56	3	25[O], 8[P], 17[C], 6[N],
ASP	154	OD1	50	3	6[N], 15[C], 7[P], 22[O],
ILE	157	CD1	2	3	2[O],
SER	175	OG	4	3	1[P], 2[O], 1[S],
Total = 96


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