Atome 2 Filter

Binding Site Prediction
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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: GRG_A_3(2J1P) / Model_9(2J1P/A) = [6.9]	Download	1375.85	22.76	MRLTDFSAIHLPAVEKEILSFLDEHTTDRGLYDAMSYSVKAGGKRIRPLLLLTAVASFDEPIDVPVYQVAAALEMVHTYSLIHDDLPAMDNDDLRRGKPTNHKVFGEALAILAGDGLLTGAFQLISMAHLGNSPKLLLLQQLAVCAGSQGMVAGQAADIEGESKKLSLEELAFIHERKTGHLIRYALLAGGILAKQPEEILLLLQRLAEHLGLAFQIRDDLLDVIGTTKTLGKTAGKDERMEKNTYPRLLGLEKTREALEIELLSANKIIDKLEEDVFSFDGGLMRQMIKQFDVEK
Complex: GST_A_4(4LLS) / Model_13(4LLS/A) = [5.7]	Download	979.27	16.29	MRLTDFSAIHLPAVEKEILSFLDEHTTDRGLYDAMSYSVKAGGKRIRPLLLLTAVASFDEPIDVPVYQVAAALEMVHTYSLIHDDLPAMDNDDLRRGKPTNHKVFGEALAILAGDGLLTGAFQLISMAHLGNSPKLLLLQQLAVCAGSQGMVAGQAADIEGESKKLSLEELAFIHERKTGHLIRYALLAGGILAKQPEEILLLLQRLAEHLGLAFQIRDDLLDVIGTTKTLGKTAGKDERMEKNTYPRLLGLEKTREALEIELLSANKIIDKLEEDVFSFDGGLMRQMIKQFDVEK
Complex: IPR_B_11(1RQJ) / Model_32(1RQJ/B) = [4.8]	Download	553.58	15.50	MRLTDFSAIHLPAVEKEILSFLDEHTTDRGLYDAMSYSVKAGGKRIRPLLLLTAVASFDEPIDVPVYQVAAALEMVHTYSLIHDDLPAMDNDDLRRGKPTNHKVFGEALAILAGDGLLTGAFQLISMAHLGNSPKLLLLQQLAVCAGSQGMVAGQAADIEGESKKLSLEELAFIHERKTGHLIRYALLAGGILAKQPEEILLLLQRLAEHLGLAFQIRDDLLDVIGTTKTLGKTAGKDERMEKNTYPRLLGLEKTREALEIELLSANKIIDKLEEDVFSFDGGLMRQMIKQFDVEK
Complex: RIS_B_12(1RQJ) / Model_32(1RQJ/B) = [4.0]	Download	560.70	10.42	MRLTDFSAIHLPAVEKEILSFLDEHTTDRGLYDAMSYSVKAGGKRIRPLLLLTAVASFDEPIDVPVYQVAAALEMVHTYSLIHDDLPAMDNDDLRRGKPTNHKVFGEALAILAGDGLLTGAFQLISMAHLGNSPKLLLLQQLAVCAGSQGMVAGQAADIEGESKKLSLEELAFIHERKTGHLIRYALLAGGILAKQPEEILLLLQRLAEHLGLAFQIRDDLLDVIGTTKTLGKTAGKDERMEKNTYPRLLGLEKTREALEIELLSANKIIDKLEEDVFSFDGGLMRQMIKQFDVEK
Complex: IPE_A_4(4LLT) / Model_14(4LLT/A) = [3.8]	Download	667.63	10.42	MRLTDFSAIHLPAVEKEILSFLDEHTTDRGLYDAMSYSVKAGGKRIRPLLLLTAVASFDEPIDVPVYQVAAALEMVHTYSLIHDDLPAMDNDDLRRGKPTNHKVFGEALAILAGDGLLTGAFQLISMAHLGNSPKLLLLQQLAVCAGSQGMVAGQAADIEGESKKLSLEELAFIHERKTGHLIRYALLAGGILAKQPEEILLLLQRLAEHLGLAFQIRDDLLDVIGTTKTLGKTAGKDERMEKNTYPRLLGLEKTREALEIELLSANKIIDKLEEDVFSFDGGLMRQMIKQFDVEK
Consensus [pKd Mean = 5.04]	-	827 (s=314)	15 (s=4)	MRLTDFSAIHLPAVEKEILSFLDEHTTDRGLYDAMSYSVKAGGKRIRPLLLLTAVASFDEPIDVPVYQVAAALEMVHTYSLIHDDLPAMDNDDLRRGKPTNHKVFGEALAILAGDGLLTGAFQLISMAHLGNSPKLLLLQQLAVCAGSQGMVAGQAADIEGESKKLSLEELAFIHERKTGHLIRYALLAGGILAKQPEEILLLLQRLAEHLGLAFQIRDDLLDVIGTTKTLGKTAGKDERMEKNTYPRLLGLEKTREALEIELLSANKIIDKLEEDVFSFDGGLMRQMIKQFDVEK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LYS	44	CD	20	6	2[C], 14[O], 4[P],
LYS	44	CG	18	6	4[P], 14[O],
LYS	44	CE	23	6	5[C], 14[O], 4[P],
LYS	44	NZ	29	6	4[P], 18[O], 7[C],
ARG	45	NE	5	6	1[P], 4[O],
ARG	45	CG	6	6	2[P], 4[O],
ARG	45	CZ	7	6	2[P], 5[O],
ARG	45	CD	6	6	4[O], 2[P],
ILE	46	CG1	16	6	4[P], 12[O],
ILE	46	CD1	17	6	1[C], 12[O], 4[P],
ILE	46	CG2	9	6	7[O], 2[P],
ARG	47	NE	35	6	12[O], 4[P], 1[N], 18[C],
ARG	47	CG	15	6	4[C], 9[O], 2[P],
ARG	47	CZ	44	6	14[O], 4[P], 25[C], 1[N],
ARG	47	CD	24	6	4[P], 9[O], 11[C],
PRO	48	CD	3	6	3[O],
GLU	74	OE1	14	6	4[P], 10[O],
GLU	74	OE2	15	6	11[O], 4[P],
GLU	74	CD	12	6	2[P], 10[O],
GLU	74	CG	2	6	2[O],
VAL	76	CG1	7	6	7[C],
VAL	76	CG2	3	6	3[C],
HIS	77	NE2	53	6	19[O], 5[P], 1[N], 28[C],
HIS	77	CD2	42	6	21[C], 1[N], 4[P], 16[O],
HIS	77	CE1	63	6	1[S], 36[C], 1[N], 21[O], 4[P],
HIS	77	ND1	50	6	31[C], 4[P], 15[O],
HIS	77	CG	47	6	28[C], 1[N], 4[P], 14[O],
THR	78	OG1	2	6	2[O],
TYR	79	CD2	12	6	12[C],
TYR	79	CG	12	6	12[C],
TYR	79	CE2	13	6	13[C],
TYR	79	CD1	16	6	16[C],
TYR	79	CE1	17	6	17[C],
TYR	79	CZ	16	6	16[C],
SER	80	OG	58	6	5[O], 1[N], 2[S], 50[C],
LEU	81	CD1	70	6	8[P], 26[O], 36[C],
LEU	81	CD2	100	6	40[O], 12[P], 45[C], 2[S], 1[N],
LEU	81	CG	79	6	1[N], 41[C], 1[S], 26[O], 10[P],
HIS	83	CD2	8	6	8[C],
HIS	83	ND1	13	6	13[C],
HIS	83	CG	14	6	14[C],
HIS	83	CE1	11	6	11[C],
HIS	83	NE2	4	6	4[C],
ASP	84	OD2	77	6	26[O], 8[P], 1[N], 2[S], 40[C],
ASP	84	OD1	78	6	2[S], 41[C], 1[N], 26[O], 8[P],
ASP	84	CG	78	6	8[P], 26[O], 41[C], 2[S], 1[N],
ASP	85	OD2	37	6	8[P], 19[O], 10[C],
ASP	85	OD1	18	6	4[P], 9[O], 5[C],
ASP	85	CG	27	6	7[C], 16[O], 4[P],
LEU	86	CD1	2	6	2[C],
MET	89	CG	8	6	8[C],
MET	89	SD	10	6	10[C],
MET	89	CE	22	6	2[O], 20[C],
ASP	90	CG	51	6	2[S], 17[C], 8[P], 24[O],
ASP	90	OD1	54	6	23[O], 8[P], 1[N], 2[S], 20[C],
ASP	90	OD2	52	6	20[C], 2[S], 8[P], 22[O],
ASP	92	OD1	22	6	16[O], 6[P],
ASP	92	CG	22	6	17[O], 5[P],
ASP	92	OD2	26	6	17[O], 6[P], 3[C],
ARG	95	CG	28	6	6[P], 17[O], 5[C],
ARG	95	CD	38	6	8[C], 23[O], 7[P],
ARG	95	CZ	80	6	32[C], 2[S], 12[P], 34[O],
ARG	95	NE	53	6	17[C], 9[P], 27[O],
ARG	96	NE	20	6	2[C], 4[P], 14[O],
ARG	96	CZ	19	6	1[C], 14[O], 4[P],
ARG	96	CG	14	6	10[O], 4[P],
ARG	96	CD	12	6	8[O], 4[P],
ASP	115	OD1	1	6	1[C],
LEU	118	CD2	6	6	6[C],
LEU	118	CG	5	6	5[C],
LEU	118	CD1	5	6	5[C],
PHE	122	CE2	2	6	2[C],
MET	151	SD	42	6	1[N], 41[C],
MET	151	CE	38	6	37[C], 1[N],
MET	151	CG	41	6	40[C], 1[N],
VAL	152	CG1	15	6	15[C],
VAL	152	CG2	19	6	19[C],
GLN	155	CD	60	6	1[N], 40[C], 2[S], 4[P], 13[O],
GLN	155	CG	47	6	2[P], 5[O], 1[N], 37[C], 2[S],
GLN	155	OE1	67	6	17[O], 6[P], 1[N], 2[S], 41[C],
GLN	155	NE2	61	6	14[O], 6[P], 1[N], 2[S], 38[C],
ASP	158	CG	35	6	11[O], 4[P], 1[N], 2[S], 17[C],
ASP	158	OD1	31	6	12[O], 4[P], 2[S], 12[C], 1[N],
ASP	158	OD2	41	6	2[S], 22[C], 13[O], 4[P],
ILE	159	CD1	4	6	4[C],
GLU	162	OE1	4	6	2[O], 2[P],
GLU	162	CD	2	6	2[O],
ILE	174	CG2	4	6	1[O], 1[C], 1[S], 1[N],
HIS	175	CE1	10	6	2[C], 2[S], 2[P], 4[O],
HIS	175	NE2	6	6	4[O], 1[P], 1[S],
HIS	175	CG	2	6	1[O], 1[S],
HIS	175	CD2	2	6	2[O],
HIS	175	ND1	11	6	2[S], 3[C], 1[N], 4[O], 1[P],
LYS	178	NZ	75	6	1[N], 39[C], 2[S], 25[O], 8[P],
LYS	178	CD	66	6	5[P], 14[O], 44[C], 2[S], 1[N],
LYS	178	CG	65	6	1[N], 44[C], 2[S], 4[P], 14[O],
LYS	178	CE	76	6	20[O], 8[P], 45[C], 2[S], 1[N],
THR	179	OG1	56	6	2[S], 34[C], 1[N], 15[O], 4[P],
THR	179	CG2	59	6	2[S], 36[C], 1[N], 14[O], 6[P],
LEU	182	CG	10	6	10[C],
LEU	182	CD1	10	6	10[C],
LEU	182	CD2	19	6	1[N], 18[C],
ILE	183	CD1	11	6	1[P], 4[O], 6[C],
ILE	183	CG1	9	6	4[O], 5[C],
PHE	215	CE2	46	6	5[P], 23[O], 15[C], 2[S], 1[N],
PHE	215	CZ	32	6	4[P], 17[O], 10[C], 1[S],
PHE	215	CG	16	6	2[P], 7[O], 7[C],
PHE	215	CD2	26	6	1[S], 12[C], 1[N], 10[O], 2[P],
PHE	215	CE1	21	6	3[P], 11[O], 7[C],
PHE	215	CD1	16	6	7[C], 2[P], 7[O],
GLN	216	NE2	60	6	25[O], 8[P], 24[C], 2[S], 1[N],
GLN	216	CG	31	6	2[S], 13[C], 1[N], 11[O], 4[P],
GLN	216	OE1	74	6	1[N], 32[C], 2[S], 29[O], 10[P],
GLN	216	CD	62	6	24[O], 8[P], 1[N], 2[S], 27[C],
ASP	219	CG	58	6	15[C], 2[S], 1[N], 31[O], 9[P],
ASP	219	OD1	60	6	16[C], 2[S], 1[N], 10[P], 31[O],
ASP	219	OD2	62	6	30[O], 10[P], 1[N], 2[S], 19[C],
ASP	220	CG	12	6	3[P], 8[O], 1[S],
ASP	220	OD2	7	6	5[O], 1[P], 1[S],
ASP	220	OD1	30	6	18[O], 6[P], 4[C], 2[S],
LEU	222	CD1	1	6	1[O],
ASP	223	OD2	20	6	1[C], 15[O], 4[P],
ASP	223	OD1	16	6	4[P], 12[O],
ASP	223	CG	22	6	5[P], 16[O], 1[C],
LEU	231	CD1	1	6	1[O],
LYS	233	NZ	58	6	13[C], 2[S], 10[P], 33[O],
LYS	233	CE	48	6	1[S], 7[C], 10[P], 30[O],
LYS	233	CD	44	6	10[P], 28[O], 6[C],
LYS	233	CG	26	6	20[O], 4[P], 2[C],
LYS	237	CD	16	6	13[O], 3[P],
LYS	237	CG	15	6	10[O], 5[P],
LYS	237	NZ	24	6	18[O], 6[P],
LYS	237	CE	25	6	6[P], 19[O],
ASP	238	OD1	36	6	2[S], 2[C], 8[P], 24[O],
ASP	238	OD2	29	6	19[O], 8[P], 1[S], 1[C],
ASP	238	CG	27	6	1[S], 1[C], 8[P], 17[O],
LYS	243	CG	11	6	2[P], 9[O],
LYS	243	CD	17	6	2[S], 4[P], 11[O],
LYS	243	CE	19	6	2[S], 1[C], 4[P], 12[O],
LYS	243	NZ	14	6	1[S], 3[P], 10[O],
THR	245	CG2	4	6	4[O],
Total = 141


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