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: S7M_A_6(5A1G) / Model_40(5A1G/A) = [5.0]	Download	1173.51	5.89	MVERHLFTSESVSEGHPDKIADQISDAILDAILKQDPTARVACETSVTTGLVLVFGEISTTAYVDIQKVVRETIKEIGYTRAKFGFDGDTAAVLVAIDEQSPDIAQGVDEALEIRDEDKKDVLDEIGAGDQGLMFGFAVDETPELMPLPIALSHRLVRRLADLRKSNELTYLRPDAKSQVTVEYDDQGQPERVDTIVISTQHDDAVDNETIRHDVIEKVVKEVIPAELLDDQTKYYINPTGRFVIGGPQGDAGLTGRKIIVDTYGGYARHGGGAFSGKDATKVDRSASYAARYIAKNIVAAGLARKAEVQLAYAIGVAQPVSISINTFGTGTVPEEELIAAVRENFDLRPAGIIEMLDLRRPIYKQTAAYGHFGRTDVDLPWEHTDKVDALKASLAK
Complex: AMP_B_3(5T8T) / Model_27(5T8T/B) = [4.7]	Download	834.30	7.91	MVERHLFTSESVSEGHPDKIADQISDAILDAILKQDPTARVACETSVTTGLVLVFGEISTTAYVDIQKVVRETIKEIGYTRAKFGFDGDTAAVLVAIDEQSPDIAQGVDEALEIRDEDKKDVLDEIGAGDQGLMFGFAVDETPELMPLPIALSHRLVRRLADLRKSNELTYLRPDAKSQVTVEYDDQGQPERVDTIVISTQHDDAVDNETIRHDVIEKVVKEVIPAELLDDQTKYYINPTGRFVIGGPQGDAGLTGRKIIVDTYGGYARHGGGAFSGKDATKVDRSASYAARYIAKNIVAAGLARKAEVQLAYAIGVAQPVSISINTFGTGTVPEEELIAAVRENFDLRPAGIIEMLDLRRPIYKQTAAYGHFGRTDVDLPWEHTDKVDALKASLAK
Complex: PPK_A_4(5A1G) / Model_40(5A1G/A) = [3.6]	Download	473.81	4.00	MVERHLFTSESVSEGHPDKIADQISDAILDAILKQDPTARVACETSVTTGLVLVFGEISTTAYVDIQKVVRETIKEIGYTRAKFGFDGDTAAVLVAIDEQSPDIAQGVDEALEIRDEDKKDVLDEIGAGDQGLMFGFAVDETPELMPLPIALSHRLVRRLADLRKSNELTYLRPDAKSQVTVEYDDQGQPERVDTIVISTQHDDAVDNETIRHDVIEKVVKEVIPAELLDDQTKYYINPTGRFVIGGPQGDAGLTGRKIIVDTYGGYARHGGGAFSGKDATKVDRSASYAARYIAKNIVAAGLARKAEVQLAYAIGVAQPVSISINTFGTGTVPEEELIAAVRENFDLRPAGIIEMLDLRRPIYKQTAAYGHFGRTDVDLPWEHTDKVDALKASLAK
Complex: 3PO_B_11(5T8S) / Model_28(5T8S/B) = [3.5]	Download	527.80	3.36	MVERHLFTSESVSEGHPDKIADQISDAILDAILKQDPTARVACETSVTTGLVLVFGEISTTAYVDIQKVVRETIKEIGYTRAKFGFDGDTAAVLVAIDEQSPDIAQGVDEALEIRDEDKKDVLDEIGAGDQGLMFGFAVDETPELMPLPIALSHRLVRRLADLRKSNELTYLRPDAKSQVTVEYDDQGQPERVDTIVISTQHDDAVDNETIRHDVIEKVVKEVIPAELLDDQTKYYINPTGRFVIGGPQGDAGLTGRKIIVDTYGGYARHGGGAFSGKDATKVDRSASYAARYIAKNIVAAGLARKAEVQLAYAIGVAQPVSISINTFGTGTVPEEELIAAVRENFDLRPAGIIEMLDLRRPIYKQTAAYGHFGRTDVDLPWEHTDKVDALKASLAK
Complex: PPK_A_3(5A1I) / Model_39(5A1I/A) = [3.3]	Download	684.01	-8.50	MVERHLFTSESVSEGHPDKIADQISDAILDAILKQDPTARVACETSVTTGLVLVFGEISTTAYVDIQKVVRETIKEIGYTRAKFGFDGDTAAVLVAIDEQSPDIAQGVDEALEIRDEDKKDVLDEIGAGDQGLMFGFAVDETPELMPLPIALSHRLVRRLADLRKSNELTYLRPDAKSQVTVEYDDQGQPERVDTIVISTQHDDAVDNETIRHDVIEKVVKEVIPAELLDDQTKYYINPTGRFVIGGPQGDAGLTGRKIIVDTYGGYARHGGGAFSGKDATKVDRSASYAARYIAKNIVAAGLARKAEVQLAYAIGVAQPVSISINTFGTGTVPEEELIAAVRENFDLRPAGIIEMLDLRRPIYKQTAAYGHFGRTDVDLPWEHTDKVDALKASLAK
Consensus [pKd Mean = 4.02]	-	738 (s=251)	2 (s=5)	MVERHLFTSESVSEGHPDKIADQISDAILDAILKQDPTARVACETSVTTGLVLVFGEISTTAYVDIQKVVRETIKEIGYTRAKFGFDGDTAAVLVAIDEQSPDIAQGVDEALEIRDEDKKDVLDEIGAGDQGLMFGFAVDETPELMPLPIALSHRLVRRLADLRKSNELTYLRPDAKSQVTVEYDDQGQPERVDTIVISTQHDDAVDNETIRHDVIEKVVKEVIPAELLDDQTKYYINPTGRFVIGGPQGDAGLTGRKIIVDTYGGYARHGGGAFSGKDATKVDRSASYAARYIAKNIVAAGLARKAEVQLAYAIGVAQPVSISINTFGTGTVPEEELIAAVRENFDLRPAGIIEMLDLRRPIYKQTAAYGHFGRTDVDLPWEHTDKVDALKASLAK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
GLU	10	OE2	39	6	29[O], 2[N], 8[P],
GLU	10	CG	8	6	8[O],
GLU	10	CD	29	6	8[P], 21[O],
GLU	10	OE1	32	6	1[N], 7[P], 22[O], 2[C],
VAL	12	CG2	26	6	2[C], 19[O], 5[P],
VAL	12	CG1	47	6	6[P], 31[O], 10[C],
SER	13	OG	4	6	2[O], 2[C],
HIS	16	CD2	72	6	17[C], 1[S], 41[O], 10[P], 3[N],
HIS	16	CG	56	6	7[P], 2[N], 11[C], 36[O],
HIS	16	CE1	78	6	47[O], 1[S], 13[C], 4[N], 13[P],
HIS	16	NE2	83	6	19[C], 1[S], 45[O], 13[P], 5[N],
HIS	16	ND1	62	6	39[O], 10[C], 13[P],
PRO	17	CG	55	6	30[O], 1[S], 13[C], 2[N], 9[P],
PRO	17	CD	52	6	1[S], 30[O], 12[C], 2[N], 7[P],
ASP	18	OD1	55	6	13[P], 2[N], 2[C], 38[O],
ASP	18	OD2	63	6	42[O], 6[C], 2[N], 13[P],
ASP	18	CG	61	6	40[O], 6[C], 2[N], 13[P],
LYS	19	CD	1	6	1[O],
ASP	175	CG	42	6	2[P], 6[N], 18[C], 16[O],
ASP	175	OD1	43	6	2[P], 6[N], 18[C], 1[S], 16[O],
ASP	175	OD2	51	6	21[C], 18[O], 1[S], 3[P], 8[N],
LYS	177	CG	61	6	6[P], 6[N], 20[C], 1[S], 28[O],
LYS	177	CE	80	6	1[S], 40[O], 21[C], 6[N], 12[P],
LYS	177	NZ	86	6	25[C], 1[S], 42[O], 12[P], 6[N],
LYS	177	CD	72	6	31[O], 1[S], 23[C], 8[N], 9[P],
GLN	179	NE2	2	6	2[O],
VAL	197	CG1	1	6	1[C],
SER	199	OG	29	6	10[N], 15[C], 4[O],
GLN	201	OE1	4	6	2[O], 2[C],
GLN	201	CG	15	6	5[N], 1[O], 9[C],
GLN	201	CD	4	6	1[C], 1[O], 2[N],
HIS	202	CD2	5	6	4[N], 1[C],
HIS	202	NE2	5	6	1[C], 4[N],
ASN	238	CG	12	6	6[N], 6[C],
ASN	238	OD1	14	6	6[N], 8[C],
ASN	238	ND2	8	6	4[N], 4[C],
PRO	239	CG	6	6	2[C], 4[N],
PRO	239	CD	9	6	4[C], 5[N],
THR	240	OG1	20	6	9[N], 11[C],
THR	240	CG2	24	6	10[N], 1[O], 13[C],
ARG	242	NE	1	6	1[N],
ARG	242	CD	2	6	2[N],
ARG	242	CG	5	6	3[N], 2[C],
PHE	243	CE1	43	6	1[P], 10[N], 21[C], 10[O], 1[S],
PHE	243	CD1	34	6	10[N], 6[O], 18[C],
PHE	243	CD2	37	6	1[P], 10[N], 20[C], 6[O],
PHE	243	CE2	45	6	21[C], 11[O], 1[S], 2[P], 10[N],
PHE	243	CG	32	6	10[N], 5[O], 17[C],
PHE	243	CZ	46	6	2[P], 10[N], 22[C], 11[O], 1[S],
VAL	244	CG2	1	6	1[N],
ILE	245	CG1	2	6	2[N],
ILE	245	CG2	10	6	4[N], 6[C],
ILE	245	CD1	1	6	1[N],
PRO	248	CD	2	6	2[O],
GLN	249	NE2	5	6	2[P], 3[O],
GLN	249	CD	5	6	3[O], 2[P],
GLN	249	CG	7	6	5[O], 2[P],
GLN	249	OE1	1	6	1[O],
ASP	251	OD2	96	6	12[N], 11[P], 44[O], 1[S], 28[C],
ASP	251	CG	89	6	1[S], 39[O], 28[C], 10[N], 11[P],
ASP	251	OD1	86	6	12[P], 10[N], 23[C], 1[S], 40[O],
LEU	254	CG	6	6	6[O],
LEU	254	CD1	12	6	2[P], 10[O],
ARG	257	NE	45	6	32[O], 2[N], 11[P],
ARG	257	CD	27	6	19[O], 6[P], 2[N],
ARG	257	CG	26	6	2[N], 7[P], 17[O],
ARG	257	CZ	45	6	32[O], 11[P], 2[N],
LYS	258	CD	49	6	2[N], 11[P], 34[O], 2[C],
LYS	258	NZ	69	6	8[C], 46[O], 13[P], 2[N],
LYS	258	CG	41	6	8[P], 2[N], 31[O],
LYS	258	CE	64	6	7[C], 43[O], 12[P], 2[N],
VAL	261	CG2	8	6	8[O],
Total = 72


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