Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_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 C2_S1
Complex: LX1_B_6(1XBZ) / Model_36(1XBZ/B) = [4.7]	Download	339.00	5.57	MVPKKQVKEGTKMSRPNLQIALDHNDLEHALGDVMKVGDVVDIIEVGTILCLQEGQKAIRCIRSMFPDKKLVADTKCADAGGTVASNVAKAGADWMTVICCATIPTMEAAQKEIGELQVELYGNWTFEQAMDWHNIGIRQVIYHQSRDALLSGETWGEKDLSKIKKLIELGFNVSVTGGLNPHTLHLFEGIDVYTFITGRGITAANDPMKAAQNFKDEIIRIWG
Complex: TX4_A_6(1SO3) / Model_14(1SO3/A) = [4.7]	Download	586.22	4.38	MVPKKQVKEGTKMSRPNLQIALDHNDLEHALGDVMKVGDVVDIIEVGTILCLQEGQKAIRCIRSMFPDKKLVADTKCADAGGTVASNVAKAGADWMTVICCATIPTMEAAQKEIGELQVELYGNWTFEQAMDWHNIGIRQVIYHQSRDALLSGETWGEKDLSKIKKLIELGFNVSVTGGLNPHTLHLFEGIDVYTFITGRGITAANDPMKAAQNFKDEIIRIWG
Complex: LG6_B_5(1KW1) / Model_29(1KW1/B) = [4.6]	Download	628.90	4.38	MVPKKQVKEGTKMSRPNLQIALDHNDLEHALGDVMKVGDVVDIIEVGTILCLQEGQKAIRCIRSMFPDKKLVADTKCADAGGTVASNVAKAGADWMTVICCATIPTMEAAQKEIGELQVELYGNWTFEQAMDWHNIGIRQVIYHQSRDALLSGETWGEKDLSKIKKLIELGFNVSVTGGLNPHTLHLFEGIDVYTFITGRGITAANDPMKAAQNFKDEIIRIWG
Complex: HMS_A_3(1XBX) / Model_16(1XBX/A) = [4.6]	Download	415.77	8.32	MVPKKQVKEGTKMSRPNLQIALDHNDLEHALGDVMKVGDVVDIIEVGTILCLQEGQKAIRCIRSMFPDKKLVADTKCADAGGTVASNVAKAGADWMTVICCATIPTMEAAQKEIGELQVELYGNWTFEQAMDWHNIGIRQVIYHQSRDALLSGETWGEKDLSKIKKLIELGFNVSVTGGLNPHTLHLFEGIDVYTFITGRGITAANDPMKAAQNFKDEIIRIWG
Complex: LXP_A_5(1Q6Q) / Model_8(1Q6Q/A) = [4.6]	Download	631.63	6.46	MVPKKQVKEGTKMSRPNLQIALDHNDLEHALGDVMKVGDVVDIIEVGTILCLQEGQKAIRCIRSMFPDKKLVADTKCADAGGTVASNVAKAGADWMTVICCATIPTMEAAQKEIGELQVELYGNWTFEQAMDWHNIGIRQVIYHQSRDALLSGETWGEKDLSKIKKLIELGFNVSVTGGLNPHTLHLFEGIDVYTFITGRGITAANDPMKAAQNFKDEIIRIWG
Consensus [pKd Mean = 4.64]	-	520 (s=120)	5 (s=1)	MVPKKQVKEGTKMSRPNLQIALDHNDLEHALGDVMKVGDVVDIIEVGTILCLQEGQKAIRCIRSMFPDKKLVADTKCADAGGTVASNVAKAGADWMTVICCATIPTMEAAQKEIGELQVELYGNWTFEQAMDWHNIGIRQVIYHQSRDALLSGETWGEKDLSKIKKLIELGFNVSVTGGLNPHTLHLFEGIDVYTFITGRGITAANDPMKAAQNFKDEIIRIWG

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
GLN	19	CG	15	6	7[C], 8[O],
GLN	19	OE1	19	6	10[C], 9[O],
GLN	19	CD	16	6	6[C], 10[O],
GLN	19	NE2	16	6	7[O], 9[C],
ASP	23	OD2	83	6	6[P], 46[O], 30[C], 1[N],
ASP	23	OD1	77	6	1[N], 30[C], 6[P], 40[O],
ASP	23	CG	83	6	1[N], 6[P], 46[O], 30[C],
GLU	45	OE2	63	6	1[N], 30[C], 28[O], 4[P],
GLU	45	CG	45	6	21[O], 24[C],
GLU	45	OE1	67	6	1[N], 30[O], 6[P], 30[C],
GLU	45	CD	59	6	26[O], 2[P], 30[C], 1[N],
THR	48	CG2	22	6	12[C], 10[O],
THR	48	OG1	43	6	1[N], 23[C], 19[O],
ILE	49	CD1	40	6	20[O], 19[C], 1[N],
ILE	49	CG2	1	6	1[O],
ILE	49	CG1	34	6	15[O], 18[C], 1[N],
LEU	52	CD1	1	6	1[O],
ASP	74	OD1	44	6	1[N], 23[C], 20[O],
ASP	74	CG	51	6	1[N], 28[C], 22[O],
ASP	74	OD2	58	6	1[N], 27[O], 30[C],
LYS	76	CE	48	6	25[C], 22[O], 1[N],
LYS	76	NZ	52	6	1[N], 28[C], 23[O],
LYS	76	CD	31	6	14[O], 16[C], 1[N],
LYS	76	CG	22	6	9[O], 12[C], 1[N],
THR	97	CG2	4	6	4[O],
THR	97	OG1	5	6	5[O],
ILE	99	CD1	2	6	2[O],
GLU	120	OE1	48	6	1[N], 26[C], 21[O],
GLU	120	CG	25	6	11[C], 13[O], 1[N],
GLU	120	OE2	45	6	19[O], 25[C], 1[N],
GLU	120	CD	44	6	20[O], 23[C], 1[N],
TYR	122	CG	21	6	1[N], 9[O], 11[C],
TYR	122	CZ	22	6	1[N], 9[O], 12[C],
TYR	122	CD1	31	6	14[O], 16[C], 1[N],
TYR	122	CE1	29	6	13[O], 15[C], 1[N],
TYR	122	CD2	22	6	1[N], 10[O], 11[C],
TYR	122	CE2	21	6	11[C], 9[O], 1[N],
ILE	142	CG1	5	6	5[O],
ILE	142	CD1	10	6	1[C], 9[O],
ILE	142	CG2	35	6	21[C], 13[O], 1[N],
HIS	144	CG	64	6	30[C], 2[P], 31[O], 1[N],
HIS	144	ND1	64	6	32[O], 1[P], 30[C], 1[N],
HIS	144	CE1	74	6	1[N], 38[O], 5[P], 30[C],
HIS	144	CD2	75	6	30[C], 5[P], 39[O], 1[N],
HIS	144	NE2	79	6	1[N], 30[C], 6[P], 42[O],
SER	146	OG	9	6	4[O], 4[C], 1[N],
ARG	147	CG	66	6	1[N], 27[C], 32[O], 6[P],
ARG	147	CZ	77	6	1[N], 6[P], 41[O], 29[C],
ARG	147	NE	76	6	6[P], 40[O], 29[C], 1[N],
ARG	147	CD	73	6	1[N], 6[P], 38[O], 28[C],
ASP	148	OD1	1	6	1[O],
ASP	148	CG	2	6	2[O],
ASP	148	OD2	5	6	1[C], 4[O],
LEU	150	CD1	5	6	5[O],
LEU	150	CD2	25	6	19[O], 6[P],
LEU	150	CG	6	6	6[O],
TRP	156	CZ2	1	6	1[O],
SER	175	OG	4	6	4[O],
THR	177	CG2	76	6	1[N], 6[P], 39[O], 30[C],
THR	177	OG1	81	6	30[C], 6[P], 44[O], 1[N],
LEU	180	CG	25	6	15[O], 6[P], 4[C],
LEU	180	CD1	16	6	4[C], 3[P], 9[O],
LEU	180	CD2	6	6	6[O],
ASN	181	CG	4	6	4[O],
ASN	181	OD1	6	6	6[O],
ILE	197	CG2	75	6	1[N], 6[P], 41[O], 27[C],
ILE	197	CD1	62	6	27[C], 5[P], 29[O], 1[N],
ILE	197	CG1	57	6	23[C], 29[O], 5[P],
THR	198	OG1	30	6	6[P], 18[O], 6[C],
THR	198	CG2	36	6	6[C], 24[O], 6[P],
ARG	200	NE	69	6	28[C], 6[P], 34[O], 1[N],
ARG	200	CD	48	6	26[O], 6[P], 16[C],
ARG	200	CG	48	6	16[C], 26[O], 6[P],
ARG	200	CZ	62	6	1[N], 28[C], 6[P], 27[O],
ILE	202	CG1	6	6	6[O],
THR	203	OG1	15	6	13[O], 2[P],
PHE	215	CZ	6	6	6[O],
PHE	215	CE1	1	6	1[O],
PHE	215	CE2	2	6	2[O],
Total = 79


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