Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C6_S1
Best Complexes choosen after comparative docking [pKd > 3] : 4 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C6_S1
Complex: GNP_B_20(2J7P) / Model_51(2J7P/B) = [9.3]	Download	750.14	4.33	MGFFDKIKRAFTGEEKTEEVEVQEKYDKGLEKTRKTFGERMNELFANFRTVDEDFFEELEETLIGADVGFETAIRITEALRQEVKLRNAKKSAEVQNAIIEKLVDLYEAEGINEVNELNIQEDGLTVILFVGVNGVGKTTSIGKLAHQFKNEGKKVLMAAADTFRAGAIDQLVVWGERAGVEVVRGNAGGDPAAVVFDALERAKTEQADVLLVDTAGRLQNKVNLMNELEKIKRVIQRELPEAPQETLLVLDATTGQNAMVQAKQFKETTDVTGLVLTKLDGTAKGGIVLAIRNELHLPVKLVGLGEGIDDLEPFDPNDFVVGLFKGLLKEE
Complex: GCP_B_7(5L3R) / Model_96(5L3R/B) = [8.4]	Download	727.24	2.00	MGFFDKIKRAFTGEEKTEEVEVQEKYDKGLEKTRKTFGERMNELFANFRTVDEDFFEELEETLIGADVGFETAIRITEALRQEVKLRNAKKSAEVQNAIIEKLVDLYEAEGINEVNELNIQEDGLTVILFVGVNGVGKTTSIGKLAHQFKNEGKKVLMAAADTFRAGAIDQLVVWGERAGVEVVRGNAGGDPAAVVFDALERAKTEQADVLLVDTAGRLQNKVNLMNELEKIKRVIQRELPEAPQETLLVLDATTGQNAMVQAKQFKETTDVTGLVLTKLDGTAKGGIVLAIRNELHLPVKLVGLGEGIDDLEPFDPNDFVVGLFKGLLKEE
Complex: GDP_B_11(4C7O) / Model_13(4C7O/B) = [7.0]	Download	997.26	2.74	MGFFDKIKRAFTGEEKTEEVEVQEKYDKGLEKTRKTFGERMNELFANFRTVDEDFFEELEETLIGADVGFETAIRITEALRQEVKLRNAKKSAEVQNAIIEKLVDLYEAEGINEVNELNIQEDGLTVILFVGVNGVGKTTSIGKLAHQFKNEGKKVLMAAADTFRAGAIDQLVVWGERAGVEVVRGNAGGDPAAVVFDALERAKTEQADVLLVDTAGRLQNKVNLMNELEKIKRVIQRELPEAPQETLLVLDATTGQNAMVQAKQFKETTDVTGLVLTKLDGTAKGGIVLAIRNELHLPVKLVGLGEGIDDLEPFDPNDFVVGLFKGLLKEE
Complex: CIT_B_4(1VMA) / Model_21(1VMA/B) = [3.8]	Download	506.70	9.53	MGFFDKIKRAFTGEEKTEEVEVQEKYDKGLEKTRKTFGERMNELFANFRTVDEDFFEELEETLIGADVGFETAIRITEALRQEVKLRNAKKSAEVQNAIIEKLVDLYEAEGINEVNELNIQEDGLTVILFVGVNGVGKTTSIGKLAHQFKNEGKKVLMAAADTFRAGAIDQLVVWGERAGVEVVRGNAGGDPAAVVFDALERAKTEQADVLLVDTAGRLQNKVNLMNELEKIKRVIQRELPEAPQETLLVLDATTGQNAMVQAKQFKETTDVTGLVLTKLDGTAKGGIVLAIRNELHLPVKLVGLGEGIDDLEPFDPNDFVVGLFKGLLKEE
Consensus [pKd Mean = 7.13]	-	745 (s=173)	4 (s=3)	MGFFDKIKRAFTGEEKTEEVEVQEKYDKGLEKTRKTFGERMNELFANFRTVDEDFFEELEETLIGADVGFETAIRITEALRQEVKLRNAKKSAEVQNAIIEKLVDLYEAEGINEVNELNIQEDGLTVILFVGVNGVGKTTSIGKLAHQFKNEGKKVLMAAADTFRAGAIDQLVVWGERAGVEVVRGNAGGDPAAVVFDALERAKTEQADVLLVDTAGRLQNKVNLMNELEKIKRVIQRELPEAPQETLLVLDATTGQNAMVQAKQFKETTDVTGLVLTKLDGTAKGGIVLAIRNELHLPVKLVGLGEGIDDLEPFDPNDFVVGLFKGLLKEE

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
VAL	133	CG2	4	4	4[O],
VAL	133	CG1	5	4	1[C], 4[O],
ASN	134	CG	29	4	17[O], 1[N], 5[P], 6[C],
ASN	134	ND2	24	4	4[P], 6[C], 1[N], 13[O],
ASN	134	OD1	32	4	1[N], 19[O], 5[P], 7[C],
VAL	136	CG2	43	4	26[O], 1[N], 10[C], 6[P],
VAL	136	CG1	32	4	2[N], 18[O], 7[C], 5[P],
LYS	138	CE	43	4	1[N], 27[O], 7[C], 8[P],
LYS	138	CD	40	4	1[N], 24[O], 7[C], 8[P],
LYS	138	NZ	43	4	1[N], 28[O], 8[P], 6[C],
LYS	138	CG	47	4	31[O], 1[N], 7[C], 8[P],
THR	139	CG2	47	4	27[O], 1[N], 8[P], 11[C],
THR	139	OG1	51	4	32[O], 1[N], 8[P], 10[C],
THR	140	CG2	84	4	31[O], 14[N], 36[C], 3[P],
THR	140	OG1	93	4	37[O], 13[N], 6[P], 37[C],
SER	141	OG	49	4	6[P], 16[C], 20[O], 7[N],
ILE	142	CD1	4	4	4[O],
ILE	142	CG1	9	4	8[O], 1[C],
LYS	144	CE	43	4	21[C], 9[O], 13[N],
LYS	144	CG	17	4	4[N], 3[O], 10[C],
LYS	144	CD	27	4	4[O], 10[N], 13[C],
LYS	144	NZ	45	4	9[O], 15[N], 21[C],
ASP	162	OD1	14	4	2[P], 1[C], 11[O],
ASP	162	OD2	34	4	1[N], 22[O], 6[C], 5[P],
ASP	162	CG	21	4	3[C], 4[P], 1[N], 13[O],
PHE	164	CD2	1	4	1[O],
ARG	165	CZ	49	4	29[O], 1[N], 11[C], 8[P],
ARG	165	CD	33	4	1[N], 21[O], 4[C], 7[P],
ARG	165	CG	17	4	3[P], 2[C], 1[N], 11[O],
ARG	165	NE	37	4	1[N], 22[O], 7[C], 7[P],
GLN	171	CG	39	4	23[O], 10[C], 6[P],
GLN	171	CD	60	4	8[P], 19[C], 1[N], 32[O],
GLN	171	NE2	74	4	3[N], 38[O], 8[P], 25[C],
GLN	171	OE1	60	4	34[O], 1[N], 17[C], 8[P],
LEU	172	CD1	1	4	1[O],
TRP	175	CE2	22	4	7[C], 2[P], 13[O],
TRP	175	CD1	14	4	2[C], 3[P], 9[O],
TRP	175	CZ2	33	4	14[O], 3[N], 14[C], 2[P],
TRP	175	NE1	25	4	3[P], 7[C], 15[O],
TRP	175	CG	4	4	4[O],
TRP	175	CD2	5	4	1[C], 4[O],
TRP	175	CE3	1	4	1[O],
TRP	175	CZ3	2	4	1[O], 1[C],
ASP	214	CG	30	4	2[C], 7[P], 20[O], 1[N],
ASP	214	OD1	41	4	6[C], 8[P], 26[O], 1[N],
ASP	214	OD2	39	4	24[O], 1[N], 6[C], 8[P],
THR	215	OG1	5	4	5[O],
VAL	250	CG1	37	4	8[C], 6[P], 3[N], 20[O],
VAL	250	CG2	15	4	10[O], 2[C], 3[P],
ASP	252	CG	12	4	3[N], 3[O], 6[C],
ASP	252	OD2	27	4	16[C], 5[O], 6[N],
ASP	252	OD1	20	4	10[C], 6[N], 4[O],
VAL	276	CG1	5	4	2[N], 3[O],
THR	278	OG1	53	4	17[O], 13[N], 23[C],
THR	278	CG2	48	4	12[N], 18[O], 18[C],
LYS	279	CD	64	4	15[N], 19[O], 30[C],
LYS	279	CG	60	4	15[O], 15[N], 30[C],
LYS	279	CE	83	4	15[N], 29[O], 6[P], 33[C],
LYS	279	NZ	86	4	16[N], 30[O], 34[C], 6[P],
LEU	280	CG	8	4	2[N], 3[O], 3[C],
LEU	280	CD1	2	4	2[O],
LEU	280	CD2	1	4	1[O],
ASP	281	OD1	35	4	17[C], 15[N], 3[O],
ASP	281	CG	31	4	13[C], 3[O], 15[N],
ASP	281	OD2	33	4	15[C], 15[N], 3[O],
VAL	303	CG1	3	4	1[C], 2[O],
LEU	305	CG	9	4	3[C], 3[O], 3[N],
LEU	305	CD1	3	4	3[O],
LEU	305	CD2	9	4	3[O], 3[N], 3[C],
GLU	307	OE1	53	4	13[N], 15[O], 23[C], 2[P],
GLU	307	CD	54	4	13[O], 14[N], 27[C],
GLU	307	CG	57	4	14[O], 15[N], 28[C],
GLU	307	OE2	51	4	25[C], 15[N], 11[O],
ASP	311	CG	19	4	9[C], 7[N], 3[O],
ASP	311	OD2	24	4	3[O], 10[N], 11[C],
ASP	311	OD1	6	4	2[N], 2[O], 2[C],
LEU	312	CD1	6	4	2[N], 3[O], 1[C],
Total = 77


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