Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 2 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: ADP_A_2(3GUH) / Model_6(3GUH/A) = [8.0]	Download	876.15	29.34	MKILFVAAEGAPFSKTGGLGDVIGALPKSLVKAGHEVAVILPYYDMVEAKFGNQIEDVLHFEVSVGWRRQYCGIKKTVLNGVTFYFIDNQYYFFRGHVYGDFDDGERFAFFQLAAIEAMERIDFIPDLLHVHDYHTAMIPFLLKEKYRWIQAYEDIETVLTIHNLEFQGQFSEGMLGDLFGVGFERYADGTLRWNNCLNWMKAGILYANRVSTVSPSYAHEIMTSQFGCNLDHILKMESGKVSGIVNGIDADLYNPQTDALLDYHFNQEDLSGKAKNKAKLQERVGLPVRADVPLVGIVSRLTRQKGFDVVVESLHHILQEDVQIVLLGTGDPAFEGAFSWFAQIYPDKLSTNITFDVKLAQEIYAACDLFLMPSRFEPCGLSQMMAMRYGTLPLVHEVGGLRDTVRAFNPIEGSGTGFSFDNLSPYWLNWTFQTALDLYRNHPDIWRNLQKQAMESDFSWDTACKSYLDLYHSLVN
Complex: SUGAR_A_2(3CX4) / Model_8(3CX4/A) = [3.2]	Download	-	-	MKILFVAAEGAPFSKTGGLGDVIGALPKSLVKAGHEVAVILPYYDMVEAKFGNQIEDVLHFEVSVGWRRQYCGIKKTVLNGVTFYFIDNQYYFFRGHVYGDFDDGERFAFFQLAAIEAMERIDFIPDLLHVHDYHTAMIPFLLKEKYRWIQAYEDIETVLTIHNLEFQGQFSEGMLGDLFGVGFERYADGTLRWNNCLNWMKAGILYANRVSTVSPSYAHEIMTSQFGCNLDHILKMESGKVSGIVNGIDADLYNPQTDALLDYHFNQEDLSGKAKNKAKLQERVGLPVRADVPLVGIVSRLTRQKGFDVVVESLHHILQEDVQIVLLGTGDPAFEGAFSWFAQIYPDKLSTNITFDVKLAQEIYAACDLFLMPSRFEPCGLSQMMAMRYGTLPLVHEVGGLRDTVRAFNPIEGSGTGFSFDNLSPYWLNWTFQTALDLYRNHPDIWRNLQKQAMESDFSWDTACKSYLDLYHSLVN
Consensus [pKd Mean = 5.60]	-	876 (s=0)	29 (s=0)	MKILFVAAEGAPFSKTGGLGDVIGALPKSLVKAGHEVAVILPYYDMVEAKFGNQIEDVLHFEVSVGWRRQYCGIKKTVLNGVTFYFIDNQYYFFRGHVYGDFDDGERFAFFQLAAIEAMERIDFIPDLLHVHDYHTAMIPFLLKEKYRWIQAYEDIETVLTIHNLEFQGQFSEGMLGDLFGVGFERYADGTLRWNNCLNWMKAGILYANRVSTVSPSYAHEIMTSQFGCNLDHILKMESGKVSGIVNGIDADLYNPQTDALLDYHFNQEDLSGKAKNKAKLQERVGLPVRADVPLVGIVSRLTRQKGFDVVVESLHHILQEDVQIVLLGTGDPAFEGAFSWFAQIYPDKLSTNITFDVKLAQEIYAACDLFLMPSRFEPCGLSQMMAMRYGTLPLVHEVGGLRDTVRAFNPIEGSGTGFSFDNLSPYWLNWTFQTALDLYRNHPDIWRNLQKQAMESDFSWDTACKSYLDLYHSLVN

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
GLU	9	OE2	21	2	9[O], 12[C],
GLU	9	CG	15	2	8[C], 7[O],
GLU	9	OE1	19	2	10[O], 9[C],
GLU	9	CD	19	2	10[C], 9[O],
LYS	15	CE	26	2	9[O], 2[P], 4[N], 11[C],
LYS	15	CD	18	2	10[C], 3[N], 5[O],
LYS	15	NZ	23	2	1[P], 10[C], 4[N], 8[O],
LYS	15	CG	19	2	10[C], 3[N], 6[O],
THR	16	CG2	16	2	5[O], 11[C],
THR	16	OG1	27	2	14[O], 12[C], 1[P],
LEU	19	CD2	11	2	5[O], 6[C],
LEU	19	CD1	18	2	8[O], 10[C],
LEU	19	CG	15	2	7[C], 8[O],
ASP	21	OD2	21	2	7[C], 2[N], 2[P], 10[O],
ASP	21	OD1	11	2	5[O], 1[N], 5[C],
ASP	21	CG	15	2	8[O], 1[P], 1[N], 5[C],
VAL	22	CG2	2	2	2[O],
HIS	97	CD2	4	2	3[O], 1[C],
HIS	97	NE2	5	2	3[O], 2[C],
HIS	97	CG	8	2	3[O], 5[C],
HIS	97	CE1	8	2	4[O], 4[C],
HIS	97	ND1	9	2	5[C], 4[O],
TYR	99	CE1	22	2	10[O], 12[C],
TYR	99	CD1	20	2	11[C], 9[O],
TYR	99	CE2	25	2	11[O], 14[C],
TYR	99	CG	24	2	13[C], 11[O],
TYR	99	CD2	28	2	17[C], 11[O],
TYR	99	CZ	24	2	11[O], 13[C],
ASP	101	OD2	1	2	1[O],
ASP	104	OD1	1	2	1[O],
ASP	104	CG	2	2	2[O],
ASP	104	OD2	6	2	3[O], 3[C],
PHE	108	CZ	4	2	2[C], 2[O],
PHE	108	CE1	3	2	2[O], 1[C],
PHE	108	CD1	1	2	1[O],
PHE	108	CE2	2	2	1[O], 1[C],
ASP	133	CG	13	2	7[C], 6[O],
ASP	133	OD2	19	2	9[O], 10[C],
ASP	133	OD1	12	2	6[O], 6[C],
TYR	134	CE1	14	2	7[O], 7[C],
TYR	134	CZ	19	2	8[O], 11[C],
TYR	134	CD1	9	2	5[C], 4[O],
TYR	134	CE2	22	2	13[C], 9[O],
TYR	134	CD2	16	2	8[O], 8[C],
TYR	134	CG	10	2	6[C], 4[O],
HIS	135	CG	14	2	8[C], 6[O],
HIS	135	CE1	23	2	11[O], 12[C],
HIS	135	ND1	19	2	8[O], 11[C],
HIS	135	NE2	24	2	11[O], 13[C],
HIS	135	CD2	18	2	8[O], 10[C],
ILE	162	CG2	1	2	1[O],
HIS	163	ND1	10	2	6[O], 4[C],
HIS	163	NE2	6	2	3[O], 3[C],
HIS	163	CD2	6	2	3[C], 3[O],
HIS	163	CG	11	2	5[C], 6[O],
HIS	163	CE1	6	2	3[O], 3[C],
ASN	164	OD1	12	2	6[O], 6[C],
ASN	164	CG	16	2	7[C], 1[P], 8[O],
ASN	164	ND2	20	2	10[O], 9[C], 1[P],
GLU	166	OE2	1	2	1[C],
GLU	166	CG	1	2	1[C],
GLU	166	CD	2	2	2[C],
GLU	166	OE1	4	2	2[C], 2[O],
PHE	167	CE1	34	2	16[O], 1[P], 17[C],
PHE	167	CD1	30	2	16[C], 14[O],
PHE	167	CZ	34	2	18[C], 16[O],
PHE	167	CG	30	2	14[O], 16[C],
PHE	167	CD2	31	2	17[C], 14[O],
PHE	167	CE2	32	2	17[C], 15[O],
MET	201	CE	4	2	3[O], 1[C],
VAL	214	CG2	3	2	3[O],
VAL	214	CG1	3	2	3[O],
ASN	247	OD1	3	2	2[O], 1[P],
ASN	247	CG	1	2	1[O],
TYR	254	CE2	8	2	3[O], 1[N], 4[C],
TYR	254	CE1	5	2	3[C], 2[O],
TYR	254	CD1	3	2	2[O], 1[C],
TYR	254	CD2	4	2	2[C], 2[O],
TYR	254	CZ	7	2	4[C], 3[O],
TYR	254	CG	3	2	2[O], 1[C],
VAL	299	CG1	20	2	10[C], 5[N], 5[O],
VAL	299	CG2	14	2	1[O], 5[N], 8[C],
SER	300	OG	11	2	5[C], 3[N], 3[O],
ARG	301	CG	36	2	15[C], 5[N], 2[P], 14[O],
ARG	301	NE	39	2	17[C], 2[N], 2[P], 18[O],
ARG	301	CZ	40	2	20[O], 2[P], 1[N], 17[C],
ARG	301	CD	41	2	15[O], 3[N], 21[C], 2[P],
LEU	302	CD1	2	2	2[N],
LEU	302	CG	1	2	1[N],
LEU	302	CD2	1	2	1[N],
THR	303	OG1	6	2	4[O], 2[C],
THR	303	CG2	15	2	9[C], 6[O],
GLN	305	CD	10	2	6[O], 2[C], 2[P],
GLN	305	NE2	12	2	8[O], 2[C], 2[P],
GLN	305	OE1	14	2	1[P], 5[C], 8[O],
GLN	305	CG	3	2	2[O], 1[P],
LYS	306	CD	11	2	2[P], 2[C], 7[O],
LYS	306	CG	5	2	1[P], 4[O],
LYS	306	CE	17	2	6[C], 1[N], 2[P], 8[O],
LYS	306	NZ	18	2	2[P], 7[C], 9[O],
PHE	308	CZ	2	2	1[C], 1[N],
PHE	308	CE2	2	2	1[N], 1[C],
LEU	327	CD2	1	2	1[N],
LEU	328	CD1	10	2	5[C], 5[N],
LEU	328	CG	12	2	1[O], 5[N], 6[C],
LEU	328	CD2	13	2	1[O], 5[N], 7[C],
THR	330	OG1	2	2	1[N], 1[C],
THR	330	CG2	10	2	5[N], 5[C],
ASP	332	CG	4	2	2[O], 2[C],
ASP	332	OD2	2	2	1[C], 1[O],
ASP	332	OD1	7	2	3[O], 4[C],
ASN	353	OD1	1	2	1[N],
THR	355	OG1	3	2	2[N], 1[C],
THR	355	CG2	1	2	1[N],
PHE	356	CG	12	2	1[O], 5[N], 6[C],
PHE	356	CD2	12	2	6[C], 5[N], 1[O],
PHE	356	CD1	17	2	2[O], 5[N], 10[C],
PHE	356	CE1	19	2	4[O], 5[N], 10[C],
PHE	356	CZ	18	2	10[C], 5[N], 3[O],
PHE	356	CE2	15	2	8[C], 5[N], 2[O],
ASP	357	OD1	4	2	2[N], 2[C],
ASP	357	OD2	2	2	1[C], 1[N],
ASP	357	CG	5	2	2[C], 3[N],
VAL	358	CG1	7	2	2[O], 2[N], 3[C],
VAL	358	CG2	11	2	5[C], 3[N], 3[O],
LEU	360	CG	2	2	1[N], 1[C],
LEU	360	CD2	2	2	1[C], 1[N],
GLN	362	NE2	2	2	2[O],
GLN	362	CD	1	2	1[O],
ILE	364	CD1	2	2	1[N], 1[C],
TYR	365	CG	3	2	2[O], 1[C],
TYR	365	CE2	8	2	4[C], 1[N], 3[O],
TYR	365	CD1	9	2	2[O], 2[N], 5[C],
TYR	365	CZ	16	2	4[O], 3[N], 9[C],
TYR	365	CD2	4	2	2[O], 2[C],
TYR	365	CE1	17	2	3[O], 4[N], 10[C],
PHE	371	CE1	2	2	1[O], 1[C],
PHE	371	CZ	8	2	2[O], 2[N], 4[C],
PHE	371	CE2	3	2	1[C], 2[O],
PHE	371	CD2	1	2	1[O],
MET	373	CG	3	2	2[O], 1[P],
MET	373	SD	8	2	5[O], 2[P], 1[C],
MET	373	CE	14	2	5[C], 2[P], 7[O],
SER	375	OG	3	2	3[O],
PHE	377	CE1	1	2	1[O],
GLU	378	OE1	10	2	2[P], 1[C], 7[O],
GLU	378	CD	10	2	7[O], 2[P], 1[C],
GLU	378	CG	7	2	5[O], 2[P],
GLU	378	OE2	11	2	8[O], 2[P], 1[C],
PRO	379	CG	9	2	6[O], 1[P], 2[C],
PRO	379	CD	8	2	6[O], 2[P],
CYS	380	SG	3	2	2[O], 1[P],
LEU	382	CG	17	2	5[C], 2[P], 10[O],
LEU	382	CD2	10	2	3[C], 1[P], 6[O],
LEU	382	CD1	19	2	5[C], 2[P], 12[O],
SER	383	OG	21	2	8[O], 3[N], 8[C], 2[P],
GLN	384	NE2	5	2	4[O], 1[P],
GLN	384	OE1	1	2	1[O],
GLN	384	CD	1	2	1[O],
GLN	384	CG	1	2	1[O],
MET	385	SD	1	2	1[O],
MET	385	CG	1	2	1[O],
MET	386	CG	7	2	3[O], 4[C],
MET	386	CE	7	2	2[O], 1[N], 4[C],
MET	386	SD	14	2	1[P], 6[C], 2[N], 5[O],
LEU	402	CD2	1	2	1[O],
Total = 166


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