Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C9_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 C9_S1
Complex: R5P_A_2(3UW1) / Model_70(3UW1/A) = [4.6]	Download	404.90	5.37	MENLKKMAGIKAAEFVSDGMVVGLGTGSTAYYFVEEIGRRIKEEGLQITAVTTSSVTTKQAEGLNIPLKSIDQVDFVDVTVDGADEVDSQFNGIKGGGGALLMEKVVATPSKEYIWVVDESKLVEKLGAFKLPVEVVQYGAEQVFRHFERAGYKPSFREKDGQRFVTDMQNFIIDLALDVIENPIAFGQELDHVVGVVEHGLFNQMVDKVIVAGRDGVQISTSKKGK
Complex: ABF_A_3(1O8B) / Model_12(1O8B/A) = [4.4]	Download	453.02	7.00	MENLKKMAGIKAAEFVSDGMVVGLGTGSTAYYFVEEIGRRIKEEGLQITAVTTSSVTTKQAEGLNIPLKSIDQVDFVDVTVDGADEVDSQFNGIKGGGGALLMEKVVATPSKEYIWVVDESKLVEKLGAFKLPVEVVQYGAEQVFRHFERAGYKPSFREKDGQRFVTDMQNFIIDLALDVIENPIAFGQELDHVVGVVEHGLFNQMVDKVIVAGRDGVQISTSKKGK
Complex: DER_A_17(1LK7) / Model_4(1LK7/A) = [4.1]	Download	355.03	9.55	MENLKKMAGIKAAEFVSDGMVVGLGTGSTAYYFVEEIGRRIKEEGLQITAVTTSSVTTKQAEGLNIPLKSIDQVDFVDVTVDGADEVDSQFNGIKGGGGALLMEKVVATPSKEYIWVVDESKLVEKLGAFKLPVEVVQYGAEQVFRHFERAGYKPSFREKDGQRFVTDMQNFIIDLALDVIENPIAFGQELDHVVGVVEHGLFNQMVDKVIVAGRDGVQISTSKKGK
Complex: A5P_A_4(1UJ6) / Model_72(1UJ6/A) = [4.0]	Download	520.54	3.30	MENLKKMAGIKAAEFVSDGMVVGLGTGSTAYYFVEEIGRRIKEEGLQITAVTTSSVTTKQAEGLNIPLKSIDQVDFVDVTVDGADEVDSQFNGIKGGGGALLMEKVVATPSKEYIWVVDESKLVEKLGAFKLPVEVVQYGAEQVFRHFERAGYKPSFREKDGQRFVTDMQNFIIDLALDVIENPIAFGQELDHVVGVVEHGLFNQMVDKVIVAGRDGVQISTSKKGK
Complex: 5RP_A_5(4M8L) / Model_20(4M8L/A) = [3.6]	Download	471.04	4.11	MENLKKMAGIKAAEFVSDGMVVGLGTGSTAYYFVEEIGRRIKEEGLQITAVTTSSVTTKQAEGLNIPLKSIDQVDFVDVTVDGADEVDSQFNGIKGGGGALLMEKVVATPSKEYIWVVDESKLVEKLGAFKLPVEVVQYGAEQVFRHFERAGYKPSFREKDGQRFVTDMQNFIIDLALDVIENPIAFGQELDHVVGVVEHGLFNQMVDKVIVAGRDGVQISTSKKGK
Consensus [pKd Mean = 4.14]	-	440 (s=56)	5 (s=2)	MENLKKMAGIKAAEFVSDGMVVGLGTGSTAYYFVEEIGRRIKEEGLQITAVTTSSVTTKQAEGLNIPLKSIDQVDFVDVTVDGADEVDSQFNGIKGGGGALLMEKVVATPSKEYIWVVDESKLVEKLGAFKLPVEVVQYGAEQVFRHFERAGYKPSFREKDGQRFVTDMQNFIIDLALDVIENPIAFGQELDHVVGVVEHGLFNQMVDKVIVAGRDGVQISTSKKGK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
MET	1	CE	1	6	1[O],
GLU	2	OE1	2	6	2[O],
GLU	2	OE2	2	6	2[O],
LYS	5	CE	30	6	7[C], 4[P], 19[O],
LYS	5	CG	21	6	15[O], 4[P], 2[C],
LYS	5	NZ	32	6	21[O], 7[C], 4[P],
LYS	5	CD	24	6	18[O], 2[C], 4[P],
THR	26	CG2	67	6	34[O], 3[P], 30[C],
THR	26	OG1	39	6	17[O], 22[C],
SER	28	OG	54	6	31[O], 5[P], 18[C],
THR	29	OG1	57	6	5[P], 19[C], 33[O],
THR	29	CG2	40	6	9[C], 5[P], 26[O],
TYR	31	CG	2	6	2[O],
TYR	31	CE1	1	6	1[O],
TYR	31	CD1	1	6	1[O],
TYR	31	CZ	1	6	1[O],
TYR	31	CE2	1	6	1[O],
TYR	31	CD2	2	6	2[O],
TYR	32	CD2	1	6	1[O],
TYR	32	CD1	7	6	6[O], 1[C],
TYR	32	CE1	7	6	1[C], 6[O],
TYR	32	CE2	1	6	1[O],
THR	53	CG2	2	6	1[O], 1[C],
THR	53	OG1	24	6	13[O], 11[C],
SER	54	OG	6	6	3[O], 3[C],
ASP	82	CG	59	6	31[O], 28[C],
ASP	82	OD2	55	6	27[C], 1[P], 27[O],
ASP	82	OD1	68	6	34[O], 30[C], 4[P],
ASP	85	CG	80	6	5[P], 30[C], 45[O],
ASP	85	OD1	80	6	5[P], 30[C], 45[O],
ASP	85	OD2	73	6	5[P], 30[C], 38[O],
ILE	94	CG2	16	6	10[O], 6[C],
LYS	95	CG	55	6	29[C], 26[O],
LYS	95	CE	53	6	24[O], 29[C],
LYS	95	NZ	66	6	3[P], 30[C], 33[O],
LYS	95	CD	49	6	21[O], 28[C],
LEU	101	CG	17	6	8[C], 9[O],
LEU	101	CD2	13	6	5[C], 8[O],
LEU	101	CD1	13	6	4[C], 9[O],
GLU	104	OE2	58	6	28[O], 1[P], 29[C],
GLU	104	CD	55	6	27[O], 28[C],
GLU	104	CG	42	6	21[O], 21[C],
GLU	104	OE1	58	6	30[C], 28[O],
TYR	114	CZ	7	6	7[O],
TYR	114	CE1	3	6	3[O],
TRP	116	NE1	5	6	1[C], 1[P], 3[O],
TRP	116	CD1	4	6	3[O], 1[C],
VAL	117	CG1	5	6	5[O],
VAL	117	CG2	3	6	2[O], 1[C],
VAL	118	CG1	34	6	11[C], 4[P], 19[O],
VAL	118	CG2	6	6	4[O], 1[P], 1[C],
ASP	119	OD1	11	6	8[O], 2[C], 1[P],
ASP	119	CG	14	6	11[O], 2[P], 1[C],
ASP	119	OD2	19	6	4[P], 15[O],
SER	121	OG	4	6	4[O],
LYS	122	CE	58	6	32[O], 21[C], 5[P],
LYS	122	CD	47	6	5[P], 14[C], 28[O],
LYS	122	CG	38	6	21[O], 5[P], 12[C],
LYS	122	NZ	66	6	36[O], 5[P], 25[C],
PHE	130	CZ	32	6	16[O], 15[C], 1[P],
PHE	130	CD1	9	6	5[C], 4[O],
PHE	130	CG	4	6	4[O],
PHE	130	CD2	12	6	4[C], 8[O],
PHE	130	CE2	24	6	12[C], 1[P], 11[O],
PHE	130	CE1	25	6	14[C], 11[O],
PRO	133	CD	10	6	8[O], 2[C],
PRO	133	CG	26	6	15[O], 11[C],
ARG	158	CZ	7	6	6[O], 1[C],
ILE	173	CD1	2	6	2[O],
GLU	199	OE2	3	6	3[O],
PHE	203	CE2	9	6	6[O], 3[C],
PHE	203	CD2	5	6	5[O],
PHE	203	CG	5	6	5[O],
PHE	203	CZ	19	6	11[O], 8[C],
PHE	203	CD1	6	6	5[O], 1[C],
PHE	203	CE1	16	6	7[C], 9[O],
Total = 76


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