Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C4_S1
Best Complexes choosen after comparative docking [pKd > 3] : 3 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C4_S1
Complex: RES_B_7(4P6P) / Model_85(4P6P/B) = [4.3]	Download	555.61	-1.89	MEYRKIQEALEALQKGRLVLVIDDKDRENEGDLICSAQAATTENVNFMATYAKGLICMPMSESLANQLMLSPMVENNTDNHKTAFTVSIDYKETTTGISAEERGLTARMCVAEDITPSDFRRPGHMFPLIAKKGGVLERNGHTEATVDLLKLAGLKECGLCCEIMNHDGKMMRTDDLIQFSKKHNIPLITIKELQEYRKVYDQLVERVSTVNMPTRYGNFKAISYIDKLNGEHHLALIMGNIEDEANVLCRVHSECLTGDVLGSLRCDCGQQFDKAMKMIVENGSGVLLYLRQEGRGIGLINKLKAYHLQDQGMDTLDANLALGFEGDLRKYHIGAQMLKDLGLQSLHLLTNNPDKVEQLEKYGITISSRISIEIEANPYDSFYLETKKNRMGHILNMEEK
Complex: 5SP_A_3(3LQU) / Model_17(3LQU/A) = [3.5]	Download	493.58	-3.72	MEYRKIQEALEALQKGRLVLVIDDKDRENEGDLICSAQAATTENVNFMATYAKGLICMPMSESLANQLMLSPMVENNTDNHKTAFTVSIDYKETTTGISAEERGLTARMCVAEDITPSDFRRPGHMFPLIAKKGGVLERNGHTEATVDLLKLAGLKECGLCCEIMNHDGKMMRTDDLIQFSKKHNIPLITIKELQEYRKVYDQLVERVSTVNMPTRYGNFKAISYIDKLNGEHHLALIMGNIEDEANVLCRVHSECLTGDVLGSLRCDCGQQFDKAMKMIVENGSGVLLYLRQEGRGIGLINKLKAYHLQDQGMDTLDANLALGFEGDLRKYHIGAQMLKDLGLQSLHLLTNNPDKVEQLEKYGITISSRISIEIEANPYDSFYLETKKNRMGHILNMEEK
Complex: 5RP_D_4(1TKU) / Model_29(1TKU/B) = [3.2]	Download	748.93	3.90	MEYRKIQEALEALQKGRLVLVIDDKDRENEGDLICSAQAATTENVNFMATYAKGLICMPMSESLANQLMLSPMVENNTDNHKTAFTVSIDYKETTTGISAEERGLTARMCVAEDITPSDFRRPGHMFPLIAKKGGVLERNGHTEATVDLLKLAGLKECGLCCEIMNHDGKMMRTDDLIQFSKKHNIPLITIKELQEYRKVYDQLVERVSTVNMPTRYGNFKAISYIDKLNGEHHLALIMGNIEDEANVLCRVHSECLTGDVLGSLRCDCGQQFDKAMKMIVENGSGVLLYLRQEGRGIGLINKLKAYHLQDQGMDTLDANLALGFEGDLRKYHIGAQMLKDLGLQSLHLLTNNPDKVEQLEKYGITISSRISIEIEANPYDSFYLETKKNRMGHILNMEEK
Consensus [pKd Mean = 3.67]	-	599 (s=108)	0 (s=3)	MEYRKIQEALEALQKGRLVLVIDDKDRENEGDLICSAQAATTENVNFMATYAKGLICMPMSESLANQLMLSPMVENNTDNHKTAFTVSIDYKETTTGISAEERGLTARMCVAEDITPSDFRRPGHMFPLIAKKGGVLERNGHTEATVDLLKLAGLKECGLCCEIMNHDGKMMRTDDLIQFSKKHNIPLITIKELQEYRKVYDQLVERVSTVNMPTRYGNFKAISYIDKLNGEHHLALIMGNIEDEANVLCRVHSECLTGDVLGSLRCDCGQQFDKAMKMIVENGSGVLLYLRQEGRGIGLINKLKAYHLQDQGMDTLDANLALGFEGDLRKYHIGAQMLKDLGLQSLHLLTNNPDKVEQLEKYGITISSRISIEIEANPYDSFYLETKKNRMGHILNMEEK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
VAL	21	CG1	3	3	3[O],
ASP	23	OD1	14	3	10[O], 3[C], 1[P],
ASP	23	CG	13	3	2[P], 10[O], 1[C],
ASP	23	OD2	20	3	14[O], 4[C], 2[P],
ARG	27	CZ	21	3	13[O], 6[C], 2[P],
ARG	27	NE	12	3	2[P], 9[O], 1[C],
ARG	27	CD	8	3	2[P], 6[O],
ARG	27	CG	6	3	4[O], 2[P],
GLU	28	CD	27	3	2[P], 15[O], 9[C], 1[N],
GLU	28	OE2	27	3	15[O], 9[C], 1[N], 2[P],
GLU	28	CG	24	3	2[P], 9[C], 13[O],
GLU	28	OE1	28	3	16[O], 9[C], 1[N], 2[P],
GLU	30	CD	16	3	8[O], 8[C],
GLU	30	OE2	11	3	7[C], 4[O],
GLU	30	OE1	27	3	1[N], 10[C], 14[O], 2[P],
GLU	30	CG	9	3	4[C], 5[O],
ASP	32	CG	39	3	1[N], 14[C], 21[O], 3[P],
ASP	32	OD2	41	3	3[P], 23[O], 14[C], 1[N],
ASP	32	OD1	36	3	3[P], 1[N], 14[C], 18[O],
ILE	34	CD1	4	3	1[C], 3[O],
ILE	34	CG1	4	3	3[O], 1[C],
LYS	53	CE	8	3	4[O], 4[C],
LYS	53	NZ	8	3	4[O], 4[C],
LYS	53	CG	9	3	5[O], 3[C], 1[N],
LYS	53	CD	8	3	4[O], 4[C],
LEU	55	CD1	9	3	5[O], 3[C], 1[N],
LEU	55	CG	9	3	1[N], 4[C], 4[O],
LEU	55	CD2	10	3	1[N], 4[C], 5[O],
ILE	56	CG2	1	3	1[O],
ILE	56	CG1	1	3	1[O],
CYS	57	SG	30	3	1[N], 14[C], 14[O], 1[P],
PRO	59	CG	10	3	5[O], 4[C], 1[P],
PRO	59	CD	6	3	3[O], 3[C],
ASP	79	OD2	2	3	2[O],
HIS	81	NE2	18	3	2[P], 5[C], 11[O],
HIS	81	CG	20	3	2[P], 12[O], 6[C],
HIS	81	CE1	12	3	2[P], 1[C], 9[O],
HIS	81	ND1	16	3	12[O], 2[C], 2[P],
HIS	81	CD2	22	3	12[O], 8[C], 2[P],
LYS	82	CG	1	3	1[O],
THR	83	OG1	42	3	1[N], 14[C], 24[O], 3[P],
THR	83	CG2	42	3	1[N], 14[C], 24[O], 3[P],
PHE	85	CG	15	3	1[N], 7[C], 7[O],
PHE	85	CZ	31	3	2[P], 1[N], 14[C], 14[O],
PHE	85	CE2	29	3	14[O], 12[C], 1[N], 2[P],
PHE	85	CD2	18	3	1[N], 8[C], 9[O],
PHE	85	CE1	22	3	10[O], 11[C], 1[N],
PHE	85	CD1	16	3	1[N], 7[C], 8[O],
PHE	127	CD1	2	3	2[O],
PHE	127	CG	6	3	4[O], 1[C], 1[N],
PHE	127	CZ	1	3	1[O],
PHE	127	CD2	5	3	1[N], 1[C], 3[O],
PHE	127	CE2	2	3	2[O],
LEU	129	CD1	41	3	3[P], 23[O], 14[C], 1[N],
LEU	129	CD2	35	3	1[N], 12[C], 19[O], 3[P],
LEU	129	CG	37	3	3[P], 1[N], 13[C], 20[O],
LYS	132	CG	1	3	1[O],
ARG	139	CZ	24	3	6[C], 15[O], 3[P],
ARG	139	CG	12	3	9[O], 3[P],
ARG	139	CD	13	3	10[O], 3[P],
ARG	139	NE	17	3	12[O], 2[C], 3[P],
ASN	140	OD1	7	3	6[O], 1[P],
ASN	140	CG	1	3	1[O],
HIS	142	CD2	33	3	12[C], 18[O], 3[P],
HIS	142	CG	40	3	22[O], 14[C], 1[N], 3[P],
HIS	142	CE1	37	3	1[N], 13[C], 20[O], 3[P],
HIS	142	ND1	40	3	3[P], 22[O], 14[C], 1[N],
HIS	142	NE2	33	3	18[O], 12[C], 3[P],
THR	143	CG2	24	3	5[C], 16[O], 3[P],
THR	143	OG1	41	3	3[P], 23[O], 14[C], 1[N],
GLU	144	OE2	13	3	10[O], 3[P],
GLU	144	CG	7	3	5[O], 2[P],
GLU	144	OE1	18	3	3[P], 12[O], 3[C],
GLU	144	CD	15	3	12[O], 3[P],
THR	146	OG1	17	3	10[O], 6[C], 1[P],
CYS	161	SG	39	3	3[P], 21[O], 14[C], 1[N],
CYS	162	SG	10	3	1[N], 6[C], 3[O],
GLU	163	CG	34	3	2[P], 1[N], 14[C], 17[O],
GLU	163	CD	31	3	16[O], 14[C], 1[N],
GLU	163	OE2	33	3	16[O], 14[C], 1[N], 2[P],
GLU	163	OE1	32	3	1[P], 1[N], 14[C], 16[O],
MET	171	CE	2	3	1[O], 1[C],
MET	171	CG	1	3	1[O],
ILE	191	CG2	1	3	1[O],
ILE	191	CD1	14	3	1[C], 11[O], 2[P],
ILE	191	CG1	3	3	3[O],
Total = 86


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