Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_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 C1_S1
Complex: JWT_C_11(4B4M) / Model_90(4B4M/C) = [6.2]	Download	1048.36	34.17	MKGIILAGGSGTRLYPLTRATSKQLMPVYDKPMIYYPLSTLMLAGIKDILIISTPQDLPRFKDLLLDGSEFGIRLSYAEQPSPDGLAQAFLIGEDFIGDDSVALILGDNIYHGPGLSKMLQKTVSKEKGATVFGYQVKDPERFGVVEFDENMNAISIEEKPECPRSNYAVTGLYFYDNDVVEIAKSIKPSARGELEITDVNKAYLDRGNLSVEVMGRGFAWLDTGTHESLLEASQYIETVQRMQNVQVANLEEIAYRMGYISREDVLELAQPLKKNEYGQYLLRLIGEV
Complex: FKH_C_11(5FU0) / Model_74(5FU0/C) = [6.0]	Download	1223.05	38.39	MKGIILAGGSGTRLYPLTRATSKQLMPVYDKPMIYYPLSTLMLAGIKDILIISTPQDLPRFKDLLLDGSEFGIRLSYAEQPSPDGLAQAFLIGEDFIGDDSVALILGDNIYHGPGLSKMLQKTVSKEKGATVFGYQVKDPERFGVVEFDENMNAISIEEKPECPRSNYAVTGLYFYDNDVVEIAKSIKPSARGELEITDVNKAYLDRGNLSVEVMGRGFAWLDTGTHESLLEASQYIETVQRMQNVQVANLEEIAYRMGYISREDVLELAQPLKKNEYGQYLLRLIGEV
Complex: P3I_D_14(5FTS) / Model_81(5FTS/D) = [6.0]	Download	1485.45	40.44	MKGIILAGGSGTRLYPLTRATSKQLMPVYDKPMIYYPLSTLMLAGIKDILIISTPQDLPRFKDLLLDGSEFGIRLSYAEQPSPDGLAQAFLIGEDFIGDDSVALILGDNIYHGPGLSKMLQKTVSKEKGATVFGYQVKDPERFGVVEFDENMNAISIEEKPECPRSNYAVTGLYFYDNDVVEIAKSIKPSARGELEITDVNKAYLDRGNLSVEVMGRGFAWLDTGTHESLLEASQYIETVQRMQNVQVANLEEIAYRMGYISREDVLELAQPLKKNEYGQYLLRLIGEV
Complex: BBE_D_11(4B5B) / Model_85(4B5B/D) = [6.0]	Download	1166.71	35.32	MKGIILAGGSGTRLYPLTRATSKQLMPVYDKPMIYYPLSTLMLAGIKDILIISTPQDLPRFKDLLLDGSEFGIRLSYAEQPSPDGLAQAFLIGEDFIGDDSVALILGDNIYHGPGLSKMLQKTVSKEKGATVFGYQVKDPERFGVVEFDENMNAISIEEKPECPRSNYAVTGLYFYDNDVVEIAKSIKPSARGELEITDVNKAYLDRGNLSVEVMGRGFAWLDTGTHESLLEASQYIETVQRMQNVQVANLEEIAYRMGYISREDVLELAQPLKKNEYGQYLLRLIGEV
Complex: KDT_C_11(5FTV) / Model_78(5FTV/C) = [6.0]	Download	1108.06	36.77	MKGIILAGGSGTRLYPLTRATSKQLMPVYDKPMIYYPLSTLMLAGIKDILIISTPQDLPRFKDLLLDGSEFGIRLSYAEQPSPDGLAQAFLIGEDFIGDDSVALILGDNIYHGPGLSKMLQKTVSKEKGATVFGYQVKDPERFGVVEFDENMNAISIEEKPECPRSNYAVTGLYFYDNDVVEIAKSIKPSARGELEITDVNKAYLDRGNLSVEVMGRGFAWLDTGTHESLLEASQYIETVQRMQNVQVANLEEIAYRMGYISREDVLELAQPLKKNEYGQYLLRLIGEV
Consensus [pKd Mean = 6.04]	-	1206 (s=151)	37 (s=2)	MKGIILAGGSGTRLYPLTRATSKQLMPVYDKPMIYYPLSTLMLAGIKDILIISTPQDLPRFKDLLLDGSEFGIRLSYAEQPSPDGLAQAFLIGEDFIGDDSVALILGDNIYHGPGLSKMLQKTVSKEKGATVFGYQVKDPERFGVVEFDENMNAISIEEKPECPRSNYAVTGLYFYDNDVVEIAKSIKPSARGELEITDVNKAYLDRGNLSVEVMGRGFAWLDTGTHESLLEASQYIETVQRMQNVQVANLEEIAYRMGYISREDVLELAQPLKKNEYGQYLLRLIGEV

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LYS	31	CE	14	15	14[O],
LYS	31	NZ	14	15	14[O],
TYR	36	CE1	14	15	12[C], 1[F], 1[O],
TYR	36	CZ	19	15	18[C], 1[F],
TYR	36	CG	45	15	42[C], 1[F], 2[O],
TYR	36	CE2	59	15	44[C], 1[F], 14[O],
TYR	36	CD1	26	15	24[C], 1[F], 1[O],
TYR	36	CD2	74	15	14[O], 1[F], 59[C],
PRO	37	CG	1	15	1[F],
PRO	37	CD	19	15	1[F], 18[C],
SER	39	OG	172	15	118[C], 19[N], 1[F], 34[O],
THR	40	CG2	75	15	69[C], 1[F], 5[O],
THR	40	OG1	109	15	1[F], 4[S], 25[O], 79[C],
MET	42	CG	9	15	9[C],
MET	42	CE	1	15	1[C],
MET	42	SD	9	15	1[F], 8[C],
LEU	43	CD2	368	15	4[S], 3[P], 2[F], 52[N], 72[O], 231[C],
LEU	43	CD1	367	15	231[C], 52[N], 4[S], 2[F], 3[P], 71[O],
LEU	43	CG	364	15	230[C], 69[O], 2[F], 4[S], 52[N], 3[P],
ILE	105	CD1	13	15	12[C], 1[F],
ILE	110	CG1	11	15	10[C], 1[F],
ILE	110	CG2	42	15	40[C], 1[F], 1[O],
ILE	110	CD1	1	15	1[C],
TYR	111	CE2	11	15	10[C], 1[F],
TYR	111	CG	73	15	14[O], 1[F], 58[C],
TYR	111	CE1	11	15	11[C],
TYR	111	CD1	39	15	39[C],
TYR	111	CZ	1	15	1[C],
TYR	111	CD2	41	15	1[F], 40[C],
HIS	112	CD2	164	15	91[C], 19[N], 4[S], 50[O],
HIS	112	CG	204	15	48[O], 4[S], 26[N], 126[C],
HIS	112	NE2	193	15	4[S], 31[N], 1[P], 53[O], 104[C],
HIS	112	CE1	244	15	57[O], 4[S], 5[P], 46[N], 132[C],
HIS	112	ND1	241	15	136[C], 55[O], 4[S], 1[F], 3[P], 42[N],
PRO	114	CD	83	15	23[C], 47[O], 6[P], 3[N], 4[S],
PRO	114	CG	58	15	7[P], 36[O], 15[C],
LEU	116	CD2	230	15	134[C], 32[N], 1[F], 4[S], 3[P], 56[O],
LEU	116	CD1	138	15	89[C], 32[O], 11[N], 1[F], 4[S], 1[P],
LEU	116	CG	205	15	1[F], 4[S], 26[N], 3[P], 44[O], 127[C],
SER	117	OG	302	15	4[S], 43[N], 1[F], 8[P], 64[O], 178[C],
LYS	118	NZ	29	15	6[C], 18[O], 5[P],
LYS	118	CG	41	15	1[F], 8[P], 21[O], 10[C],
LYS	118	CD	36	15	6[C], 22[O], 8[P],
LYS	118	CE	42	15	7[C], 8[P], 1[F], 25[O],
MET	119	CG	3	15	3[O],
MET	119	SD	1	15	1[O],
LEU	120	CD2	5	15	4[C], 1[O],
LEU	120	CD1	110	15	1[F], 4[S], 4[N], 1[P], 22[O], 78[C],
LEU	120	CG	45	15	14[O], 31[C],
GLN	121	NE2	2	15	2[O],
GLN	121	OE1	1	15	1[F],
GLN	121	CD	1	15	1[O],
LEU	173	CD2	1	15	1[C],
MET	215	CE	2	15	2[O],
PHE	219	CD1	14	15	6[O], 8[C],
PHE	219	CE2	37	15	4[S], 24[O], 9[C],
PHE	219	CG	14	15	14[O],
PHE	219	CD2	34	15	22[O], 4[S], 8[C],
PHE	219	CZ	27	15	18[O], 9[C],
PHE	219	CE1	22	15	9[O], 1[P], 12[C],
ILE	237	CG1	2	15	2[C],
ILE	237	CD1	37	15	29[C], 8[O],
VAL	240	CG2	9	15	9[C],
VAL	240	CG1	32	15	9[O], 9[N], 14[C],
GLN	241	NE2	10	15	10[O],
GLN	244	CD	16	15	2[N], 3[O], 11[C],
GLN	244	NE2	32	15	17[C], 8[N], 7[O],
GLN	244	OE1	78	15	17[O], 19[N], 42[C],
VAL	246	CG2	54	15	31[C], 13[N], 10[O],
VAL	246	CG1	132	15	36[N], 29[O], 67[C],
GLN	247	CG	16	15	8[O], 8[N],
VAL	248	CG1	250	15	1[F], 50[N], 4[S], 44[O], 151[C],
VAL	248	CG2	231	15	142[C], 41[N], 1[F], 4[S], 43[O],
ASN	250	ND2	13	15	7[N], 6[O],
ASN	250	CG	43	15	15[N], 22[O], 6[C],
ASN	250	OD1	10	15	5[O], 5[N],
LEU	251	CG	1	15	1[F],
LEU	251	CD2	21	15	1[F], 20[C],
GLU	253	OE2	199	15	30[O], 48[N], 121[C],
GLU	253	OE1	189	15	51[N], 30[O], 108[C],
GLU	253	CG	186	15	121[C], 30[O], 34[N],
GLU	253	CD	194	15	114[C], 50[N], 30[O],
ILE	254	CD1	329	15	218[C], 4[S], 1[F], 52[N], 51[O],
ILE	254	CG2	250	15	32[O], 2[F], 34[N], 179[C],
ILE	254	CG1	320	15	215[C], 2[F], 4[S], 52[N], 44[O],
ARG	257	CD	199	15	1[F], 41[N], 19[O], 134[C],
ARG	257	CZ	151	15	108[C], 15[O], 27[N],
ARG	257	NE	196	15	16[O], 1[F], 41[N], 134[C],
ARG	257	CG	160	15	113[C], 27[N], 1[F], 15[O],
MET	258	CG	87	15	75[C], 8[O], 1[F],
MET	258	SD	93	15	81[C], 7[O], 1[F],
MET	258	CE	51	15	47[C], 1[F],
TYR	260	CZ	3	15	3[B],
TYR	260	CE2	3	15	1[B], 1[C],
TYR	260	CD2	1	15	1[B],
TYR	281	CZ	45	15	15[O], 15[N], 15[C],
TYR	281	CE2	38	15	8[C], 15[N], 15[O],
LEU	285	CG	7	15	7[O],
LEU	285	CD2	16	15	14[O], 2[C],
LEU	285	CD1	19	15	4[C], 15[O],
Total = 100


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