Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C4_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 C4_S1
Complex: 3NZ_A_3(4QBK) / Model_18(4QBK/A) = [6.7]	Download	1210.22	16.24	MSNISLIVGLGNPGSEYAQTRHNAGFWFVEQLADKYGITLKNDPKFHGISGRGNIEGHDVRLLLPMTYMNRSGQSVVPFSKFYQIAPEAILIAHDELDMNPGVIRLKTGGGHGGHNGLRDIVPHIGPNFHRLRIGIGHPGSKERVSGHVLGKAPSSEQSLMDGAIDHALSKVKLLVQGQVPQAMNQINAYKPA
Complex: URI_A_2(4JX9) / Model_7(4JX9/A) = [4.2]	Download	783.26	25.85	MSNISLIVGLGNPGSEYAQTRHNAGFWFVEQLADKYGITLKNDPKFHGISGRGNIEGHDVRLLLPMTYMNRSGQSVVPFSKFYQIAPEAILIAHDELDMNPGVIRLKTGGGHGGHNGLRDIVPHIGPNFHRLRIGIGHPGSKERVSGHVLGKAPSSEQSLMDGAIDHALSKVKLLVQGQVPQAMNQINAYKPA
Complex: 5AE_A_2(4QD3) / Model_19(4QD3/A) = [4.1]	Download	868.48	12.39	MSNISLIVGLGNPGSEYAQTRHNAGFWFVEQLADKYGITLKNDPKFHGISGRGNIEGHDVRLLLPMTYMNRSGQSVVPFSKFYQIAPEAILIAHDELDMNPGVIRLKTGGGHGGHNGLRDIVPHIGPNFHRLRIGIGHPGSKERVSGHVLGKAPSSEQSLMDGAIDHALSKVKLLVQGQVPQAMNQINAYKPA
Complex: PML_B_4(4DJJ) / Model_23(4DJJ/B) = [3.2]	Download	477.18	7.00	MSNISLIVGLGNPGSEYAQTRHNAGFWFVEQLADKYGITLKNDPKFHGISGRGNIEGHDVRLLLPMTYMNRSGQSVVPFSKFYQIAPEAILIAHDELDMNPGVIRLKTGGGHGGHNGLRDIVPHIGPNFHRLRIGIGHPGSKERVSGHVLGKAPSSEQSLMDGAIDHALSKVKLLVQGQVPQAMNQINAYKPA
Complex: 0L1_B_4(4DHW) / Model_24(4DHW/B) = [3.2]	Download	281.02	12.12	MSNISLIVGLGNPGSEYAQTRHNAGFWFVEQLADKYGITLKNDPKFHGISGRGNIEGHDVRLLLPMTYMNRSGQSVVPFSKFYQIAPEAILIAHDELDMNPGVIRLKTGGGHGGHNGLRDIVPHIGPNFHRLRIGIGHPGSKERVSGHVLGKAPSSEQSLMDGAIDHALSKVKLLVQGQVPQAMNQINAYKPA
Consensus [pKd Mean = 4.28]	-	724 (s=321)	14 (s=6)	MSNISLIVGLGNPGSEYAQTRHNAGFWFVEQLADKYGITLKNDPKFHGISGRGNIEGHDVRLLLPMTYMNRSGQSVVPFSKFYQIAPEAILIAHDELDMNPGVIRLKTGGGHGGHNGLRDIVPHIGPNFHRLRIGIGHPGSKERVSGHVLGKAPSSEQSLMDGAIDHALSKVKLLVQGQVPQAMNQINAYKPA

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LEU	10	CD1	2	5	2[O],
ASN	12	ND2	48	5	16[O], 4[N], 28[C],
ASN	12	CG	39	5	24[C], 11[O], 4[N],
ASN	12	OD1	40	5	25[C], 4[N], 11[O],
PRO	13	CG	2	5	1[N], 1[C],
PRO	13	CD	17	5	10[C], 4[O], 3[N],
GLU	16	OE2	6	5	1[O], 1[N], 4[C],
GLU	16	OE1	2	5	1[O], 1[C],
GLU	16	CG	3	5	1[O], 2[C],
GLU	16	CD	5	5	1[O], 4[C],
TYR	17	CG	19	5	14[C], 2[N], 3[O],
TYR	17	CD1	24	5	18[C], 4[O], 2[N],
TYR	17	CE2	23	5	16[C], 5[O], 2[N],
TYR	17	CE1	32	5	21[C], 7[O], 4[N],
TYR	17	CZ	28	5	7[O], 3[N], 18[C],
TYR	17	CD2	21	5	2[N], 4[O], 15[C],
THR	20	OG1	2	5	2[O],
HIS	22	ND1	66	5	21[O], 8[N], 37[C],
HIS	22	CG	63	5	38[C], 18[O], 7[N],
HIS	22	CD2	68	5	43[C], 8[N], 17[O],
HIS	22	NE2	71	5	19[O], 9[N], 43[C],
HIS	22	CE1	70	5	40[C], 9[N], 21[O],
ASN	23	OD1	3	5	2[O], 1[C],
THR	67	OG1	1	5	1[O],
TYR	68	CD2	20	5	3[O], 3[N], 14[C],
TYR	68	CE1	25	5	16[C], 6[O], 3[N],
TYR	68	CE2	18	5	12[C], 3[N], 3[O],
TYR	68	CG	26	5	17[C], 6[O], 3[N],
TYR	68	CZ	19	5	3[N], 3[O], 13[C],
TYR	68	CD1	26	5	6[O], 3[N], 17[C],
MET	69	CE	42	5	25[C], 14[O], 3[N],
MET	69	SD	39	5	24[C], 3[N], 12[O],
MET	69	CG	52	5	32[C], 15[O], 5[N],
ASN	70	ND2	26	5	4[N], 7[O], 15[C],
ASN	70	CG	30	5	17[C], 9[O], 4[N],
ASN	70	OD1	33	5	9[O], 4[N], 20[C],
ARG	71	NE	2	5	2[O],
ARG	71	CG	5	5	2[C], 1[N], 2[O],
ARG	71	CD	6	5	1[N], 2[O], 3[C],
ARG	71	CZ	1	5	1[N],
SER	72	OG	3	5	1[C], 1[O], 1[N],
HIS	94	CD2	8	5	4[C], 4[O],
HIS	94	ND1	15	5	9[C], 6[O],
HIS	94	CG	11	5	7[C], 4[O],
HIS	94	NE2	9	5	4[O], 5[C],
HIS	94	CE1	11	5	7[C], 4[O],
ASP	95	CG	38	5	21[C], 13[O], 4[N],
ASP	95	OD2	48	5	28[C], 4[N], 16[O],
ASP	95	OD1	34	5	19[C], 11[O], 4[N],
GLU	96	OE1	11	5	4[O], 7[C],
GLU	96	OE2	16	5	5[O], 3[N], 8[C],
GLU	96	CD	11	5	4[O], 7[C],
GLU	96	CG	11	5	7[C], 4[O],
LEU	97	CD2	41	5	9[N], 9[O], 23[C],
LEU	97	CG	43	5	11[O], 9[N], 23[C],
LEU	97	CD1	47	5	12[O], 9[N], 26[C],
ASP	98	CG	9	5	4[C], 1[N], 4[O],
ASP	98	OD2	9	5	4[C], 4[O], 1[N],
ASP	98	OD1	10	5	4[O], 2[N], 4[C],
MET	99	CE	2	5	2[O],
HIS	112	ND1	12	5	4[C], 2[O], 6[N],
HIS	112	CE1	2	5	1[N], 1[C],
HIS	115	NE2	51	5	29[C], 5[N], 17[O],
HIS	115	CD2	52	5	28[C], 15[O], 9[N],
HIS	115	ND1	50	5	15[O], 6[N], 29[C],
HIS	115	CE1	49	5	17[O], 5[N], 27[C],
HIS	115	CG	53	5	28[C], 15[O], 10[N],
ASN	116	CG	61	5	17[O], 10[N], 34[C],
ASN	116	OD1	55	5	11[N], 15[O], 29[C],
ASN	116	ND2	63	5	17[O], 10[N], 36[C],
LEU	118	CD2	3	5	1[O], 2[C],
LEU	118	CG	9	5	5[O], 4[C],
LEU	118	CD1	13	5	1[N], 6[O], 6[C],
ARG	119	NE	3	5	3[O],
ARG	119	CZ	7	5	4[O], 3[C],
ARG	133	CZ	4	5	3[O], 1[C],
ARG	133	NE	4	5	1[C], 3[O],
ARG	133	CD	2	5	2[O],
ARG	133	CG	3	5	1[C], 2[O],
ILE	136	CG1	16	5	1[N], 5[O], 10[C],
ILE	136	CD1	21	5	3[N], 5[O], 13[C],
ILE	136	CG2	6	5	5[C], 1[O],
HIS	138	CD2	16	5	6[N], 3[O], 7[C],
HIS	138	CE1	4	5	2[C], 2[N],
HIS	138	NE2	11	5	2[O], 6[N], 3[C],
HIS	138	CG	3	5	1[O], 2[N],
LYS	142	CD	5	5	3[N], 2[C],
LYS	142	CE	6	5	4[N], 2[C],
LYS	142	CG	8	5	5[N], 3[C],
LYS	142	NZ	3	5	2[N], 1[C],
VAL	145	CG1	56	5	15[O], 9[N], 32[C],
VAL	145	CG2	35	5	9[N], 6[O], 20[C],
SER	146	OG	55	5	33[C], 15[O], 7[N],
HIS	148	CD2	3	5	3[C],
HIS	148	ND1	2	5	2[C],
VAL	149	CG2	66	5	9[N], 17[O], 40[C],
VAL	149	CG1	60	5	10[N], 18[O], 32[C],
LEU	150	CG	50	5	6[N], 15[O], 29[C],
LEU	150	CD1	48	5	29[C], 4[N], 15[O],
LEU	150	CD2	50	5	29[C], 6[N], 15[O],
Total = 100


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