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: PMP_A_2(1FG7) / Model_41(1FG7/A) = [4.9]	Download	519.08	13.32	MTVSTAQMRFWSPEVRELEPYVPGEQPKIQNLLKLNTNENPYPPSPKVVEAVQAVLHEQADALRLYPDPDATALKQAIAKQQNIDVSQVFVGNGSDEVLAHIFKAFFLQDEPILYPDITYSFYPVYSQFFGTKTKEIPLNENFEIDVRDYTQPNGGVIITNPNAPTSIALSLAEIEQVLQANPDCVVVIDEAYVDFGAESAVSLINRYENLVVCQTTSKSRSLAGLRVGFAIAQSHLIAALEAVKNSFNSYPIDRFAIAAAVASFEDQAYFEEQCQKVITSREKLVRDLTELGFNVLPSKANFIFATHSQHDAGQLAQKLREQGIIVRYFNKPRINQFLRITVGTDEQNARLVQTLKQDIL
Complex: PLP_B_8(4R8D) / Model_33(4R8D/B) = [4.4]	Download	560.89	19.95	MTVSTAQMRFWSPEVRELEPYVPGEQPKIQNLLKLNTNENPYPPSPKVVEAVQAVLHEQADALRLYPDPDATALKQAIAKQQNIDVSQVFVGNGSDEVLAHIFKAFFLQDEPILYPDITYSFYPVYSQFFGTKTKEIPLNENFEIDVRDYTQPNGGVIITNPNAPTSIALSLAEIEQVLQANPDCVVVIDEAYVDFGAESAVSLINRYENLVVCQTTSKSRSLAGLRVGFAIAQSHLIAALEAVKNSFNSYPIDRFAIAAAVASFEDQAYFEEQCQKVITSREKLVRDLTELGFNVLPSKANFIFATHSQHDAGQLAQKLREQGIIVRYFNKPRINQFLRITVGTDEQNARLVQTLKQDIL
Consensus [pKd Mean = 4.65]	-	539 (s=20)	16 (s=3)	MTVSTAQMRFWSPEVRELEPYVPGEQPKIQNLLKLNTNENPYPPSPKVVEAVQAVLHEQADALRLYPDPDATALKQAIAKQQNIDVSQVFVGNGSDEVLAHIFKAFFLQDEPILYPDITYSFYPVYSQFFGTKTKEIPLNENFEIDVRDYTQPNGGVIITNPNAPTSIALSLAEIEQVLQANPDCVVVIDEAYVDFGAESAVSLINRYENLVVCQTTSKSRSLAGLRVGFAIAQSHLIAALEAVKNSFNSYPIDRFAIAAAVASFEDQAYFEEQCQKVITSREKLVRDLTELGFNVLPSKANFIFATHSQHDAGQLAQKLREQGIIVRYFNKPRINQFLRITVGTDEQNARLVQTLKQDIL

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
THR	37	CG2	1	2	1[N],
THR	37	OG1	2	2	1[N], 1[C],
ASN	38	ND2	14	2	2[O], 1[N], 11[C],
ASN	38	CG	9	2	6[C], 1[N], 2[O],
ASN	38	OD1	4	2	2[O], 1[N], 1[C],
GLU	39	CG	1	2	1[C],
SER	95	OG	30	2	16[C], 2[N], 10[O], 2[P],
ASP	96	OD2	22	2	10[C], 2[N], 8[O], 2[P],
ASP	96	OD1	29	2	2[P], 15[C], 3[N], 9[O],
ASP	96	CG	25	2	2[P], 3[N], 11[C], 9[O],
VAL	98	CG2	5	2	4[O], 1[P],
LEU	99	CD1	24	2	5[O], 15[C], 2[N], 2[P],
LEU	99	CD2	9	2	2[N], 7[C],
LEU	99	CG	18	2	5[O], 10[C], 2[N], 1[P],
THR	119	CG2	1	2	1[C],
THR	119	OG1	5	2	1[N], 4[C],
TYR	120	CG	23	2	4[O], 3[N], 16[C],
TYR	120	CD1	26	2	2[P], 16[C], 3[N], 5[O],
TYR	120	CZ	31	2	2[P], 10[O], 16[C], 3[N],
TYR	120	CE2	29	2	8[O], 3[N], 16[C], 2[P],
TYR	120	CD2	23	2	4[O], 3[N], 16[C],
TYR	120	CE1	31	2	2[P], 16[C], 3[N], 10[O],
SER	121	OG	5	2	1[O], 1[N], 3[C],
PHE	122	CE1	29	2	8[O], 3[N], 16[C], 2[P],
PHE	122	CZ	24	2	2[P], 8[O], 1[N], 13[C],
PHE	122	CD2	15	2	3[O], 2[N], 9[C], 1[P],
PHE	122	CD1	29	2	16[C], 3[N], 8[O], 2[P],
PHE	122	CG	26	2	2[P], 6[O], 3[N], 15[C],
PHE	122	CE2	12	2	4[O], 1[N], 6[C], 1[P],
TYR	123	CZ	15	2	11[C], 2[N], 2[O],
TYR	123	CD2	8	2	2[N], 6[C],
TYR	123	CE2	12	2	2[N], 10[C],
TYR	123	CE1	13	2	1[O], 2[N], 10[C],
TYR	123	CD1	9	2	1[O], 6[C], 2[N],
TYR	123	CG	7	2	5[C], 2[N],
TYR	126	CE1	9	2	1[N], 4[C], 3[O], 1[P],
TYR	126	CZ	5	2	1[P], 1[C], 3[O],
TYR	126	CD1	1	2	1[O],
TYR	126	CE2	1	2	1[O],
ILE	158	CG2	3	2	2[C], 1[N],
THR	160	CG2	16	2	12[C], 2[N], 2[O],
THR	160	OG1	14	2	2[O], 2[N], 10[C],
ASN	163	OD1	1	2	1[C],
ASN	163	CG	2	2	2[C],
ASN	163	ND2	2	2	2[C],
PRO	165	CD	1	2	1[C],
ASP	190	CG	22	2	16[C], 2[N], 4[O],
ASP	190	OD1	25	2	6[O], 2[N], 16[C], 1[P],
ASP	190	OD2	25	2	1[P], 3[N], 16[C], 5[O],
TYR	193	CD1	21	2	3[O], 3[N], 15[C],
TYR	193	CD2	19	2	14[C], 3[N], 2[O],
TYR	193	CG	19	2	2[O], 14[C], 3[N],
TYR	193	CZ	23	2	4[O], 3[N], 16[C],
TYR	193	CE2	22	2	3[N], 15[C], 4[O],
TYR	193	CE1	22	2	3[N], 16[C], 3[O],
CYS	214	SG	4	2	2[N], 2[C],
THR	216	CG2	31	2	2[P], 10[O], 3[N], 16[C],
THR	216	OG1	27	2	2[P], 14[C], 3[N], 8[O],
THR	217	CG2	2	2	2[O],
THR	217	OG1	6	2	2[P], 4[O],
SER	218	OG	22	2	2[P], 11[C], 1[N], 8[O],
LYS	219	NZ	31	2	2[P], 3[N], 16[C], 10[O],
LYS	219	CD	29	2	8[O], 16[C], 3[N], 2[P],
LYS	219	CG	29	2	2[P], 8[O], 16[C], 3[N],
LYS	219	CE	31	2	3[N], 16[C], 10[O], 2[P],
ARG	227	CD	9	2	2[P], 7[O],
ARG	227	CZ	15	2	8[O], 5[C], 2[P],
ARG	227	NE	12	2	2[P], 8[O], 2[C],
ARG	227	CG	8	2	2[P], 6[O],
VAL	228	CG1	2	2	2[O],
VAL	228	CG2	1	2	1[O],
PHE	230	CD1	1	2	1[O],
PHE	230	CE1	1	2	1[O],
ASN	302	ND2	1	2	1[C],
ASN	302	OD1	3	2	1[C], 2[O],
PHE	303	CE1	1	2	1[O],
PHE	303	CD1	1	2	1[O],
PHE	303	CG	1	2	1[O],
PHE	303	CD2	4	2	2[O], 2[C],
PHE	303	CZ	5	2	3[C], 2[O],
PHE	303	CE2	9	2	7[C], 2[O],
ARG	328	CZ	1	2	1[N],
PHE	330	CZ	1	2	1[O],
PHE	330	CE2	1	2	1[O],
ARG	340	NE	3	2	1[N], 2[O],
ARG	340	CZ	7	2	4[C], 1[N], 2[O],
ARG	340	CD	2	2	2[O],
Total = 87


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