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: DTP_B_2(1UBG) / Model_4(1UBG/A) = [6.9]	Download	1268.36	25.00	MADDRKAALDAALKKIEKSYGKGSIMKLGEKIDQQISTIPSGSLALDVALGVGGYPRGRIIEVYGPESSGKTTVALHAIAEVQKNGGTAAFIDAEHALDPQYAQKLGVNIDELLLSQPDTGEQGLEIADALVSSGAVDIVVVDSVAALVPRAEIDGEMGDSHVGLQARLMSQALRKLSGSINKTKTIAIFINQIREKVGVMFGNPEITPGGRALKFYATIRLEVRRAEQLKQGTDIVGNRTKIKVVKNKVAPPFKIAEVDVMYGLGISQEGELLDMAVEKDIVDKSGAWYSYKEDRIGQGRENAKIYMANHPEMMAEVSALVRAAYGIGEEVAVPEDEKGQEELPLVEE
Complex: ANP_A_3(1XMS) / Model_43(1XMS/A) = [6.6]	Download	1487.55	18.84	MADDRKAALDAALKKIEKSYGKGSIMKLGEKIDQQISTIPSGSLALDVALGVGGYPRGRIIEVYGPESSGKTTVALHAIAEVQKNGGTAAFIDAEHALDPQYAQKLGVNIDELLLSQPDTGEQGLEIADALVSSGAVDIVVVDSVAALVPRAEIDGEMGDSHVGLQARLMSQALRKLSGSINKTKTIAIFINQIREKVGVMFGNPEITPGGRALKFYATIRLEVRRAEQLKQGTDIVGNRTKIKVVKNKVAPPFKIAEVDVMYGLGISQEGELLDMAVEKDIVDKSGAWYSYKEDRIGQGRENAKIYMANHPEMMAEVSALVRAAYGIGEEVAVPEDEKGQEELPLVEE
Complex: ADP_B_2(1MO3) / Model_32(1MO3/A) = [6.1]	Download	1115.39	26.62	MADDRKAALDAALKKIEKSYGKGSIMKLGEKIDQQISTIPSGSLALDVALGVGGYPRGRIIEVYGPESSGKTTVALHAIAEVQKNGGTAAFIDAEHALDPQYAQKLGVNIDELLLSQPDTGEQGLEIADALVSSGAVDIVVVDSVAALVPRAEIDGEMGDSHVGLQARLMSQALRKLSGSINKTKTIAIFINQIREKVGVMFGNPEITPGGRALKFYATIRLEVRRAEQLKQGTDIVGNRTKIKVVKNKVAPPFKIAEVDVMYGLGISQEGELLDMAVEKDIVDKSGAWYSYKEDRIGQGRENAKIYMANHPEMMAEVSALVRAAYGIGEEVAVPEDEKGQEELPLVEE
Complex: SAP_B_2(2ODW) / Model_7(2ODW/A) = [5.6]	Download	1290.82	21.08	MADDRKAALDAALKKIEKSYGKGSIMKLGEKIDQQISTIPSGSLALDVALGVGGYPRGRIIEVYGPESSGKTTVALHAIAEVQKNGGTAAFIDAEHALDPQYAQKLGVNIDELLLSQPDTGEQGLEIADALVSSGAVDIVVVDSVAALVPRAEIDGEMGDSHVGLQARLMSQALRKLSGSINKTKTIAIFINQIREKVGVMFGNPEITPGGRALKFYATIRLEVRRAEQLKQGTDIVGNRTKIKVVKNKVAPPFKIAEVDVMYGLGISQEGELLDMAVEKDIVDKSGAWYSYKEDRIGQGRENAKIYMANHPEMMAEVSALVRAAYGIGEEVAVPEDEKGQEELPLVEE
Complex: AGS_A_2(2ZRE) / Model_20(2ZRE/A) = [5.6]	Download	1274.52	22.28	MADDRKAALDAALKKIEKSYGKGSIMKLGEKIDQQISTIPSGSLALDVALGVGGYPRGRIIEVYGPESSGKTTVALHAIAEVQKNGGTAAFIDAEHALDPQYAQKLGVNIDELLLSQPDTGEQGLEIADALVSSGAVDIVVVDSVAALVPRAEIDGEMGDSHVGLQARLMSQALRKLSGSINKTKTIAIFINQIREKVGVMFGNPEITPGGRALKFYATIRLEVRRAEQLKQGTDIVGNRTKIKVVKNKVAPPFKIAEVDVMYGLGISQEGELLDMAVEKDIVDKSGAWYSYKEDRIGQGRENAKIYMANHPEMMAEVSALVRAAYGIGEEVAVPEDEKGQEELPLVEE
Consensus [pKd Mean = 6.16]	-	1287 (s=118)	22 (s=2)	MADDRKAALDAALKKIEKSYGKGSIMKLGEKIDQQISTIPSGSLALDVALGVGGYPRGRIIEVYGPESSGKTTVALHAIAEVQKNGGTAAFIDAEHALDPQYAQKLGVNIDELLLSQPDTGEQGLEIADALVSSGAVDIVVVDSVAALVPRAEIDGEMGDSHVGLQARLMSQALRKLSGSINKTKTIAIFINQIREKVGVMFGNPEITPGGRALKFYATIRLEVRRAEQLKQGTDIVGNRTKIKVVKNKVAPPFKIAEVDVMYGLGISQEGELLDMAVEKDIVDKSGAWYSYKEDRIGQGRENAKIYMANHPEMMAEVSALVRAAYGIGEEVAVPEDEKGQEELPLVEE

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
VAL	63	CG1	14	5	4[P], 10[O],
VAL	63	CG2	1	5	1[O],
PRO	66	CD	9	5	7[O], 2[P],
PRO	66	CG	6	5	6[O],
GLU	67	CG	41	5	10[P], 1[N], 28[O], 2[S],
GLU	67	CD	34	5	9[P], 1[N], 23[O], 1[S],
GLU	67	OE1	28	5	6[P], 1[N], 19[O], 2[S],
GLU	67	OE2	27	5	1[S], 19[O], 1[N], 6[P],
SER	68	OG	110	5	56[O], 2[S], 14[P], 9[N], 29[C],
SER	69	OG	64	5	41[O], 1[S], 14[P], 1[N], 7[C],
LYS	71	CE	62	5	14[P], 1[N], 2[C], 43[O], 2[S],
LYS	71	CG	59	5	1[S], 42[O], 1[C], 1[N], 14[P],
LYS	71	CD	60	5	3[C], 1[N], 14[P], 2[S], 40[O],
LYS	71	NZ	56	5	2[S], 39[O], 1[N], 14[P],
THR	72	CG2	80	5	14[P], 10[C], 8[N], 46[O], 2[S],
THR	72	OG1	84	5	14[P], 14[C], 7[N], 47[O], 2[S],
THR	73	CG2	90	5	7[P], 12[N], 37[C], 34[O],
THR	73	OG1	131	5	50[C], 20[N], 11[P], 2[S], 48[O],
VAL	74	CG2	20	5	5[P], 1[C], 14[O],
LEU	76	CD1	48	5	15[O], 5[P], 14[C], 14[N],
LEU	76	CD2	3	5	3[O],
LEU	76	CG	13	5	1[C], 1[N], 2[P], 9[O],
HIS	77	CE1	1	5	1[O],
HIS	77	NE2	1	5	1[O],
GLU	95	CG	12	5	3[P], 1[N], 6[O], 2[S],
GLU	95	OE1	18	5	1[N], 4[P], 2[S], 11[O],
GLU	95	CD	13	5	2[S], 7[O], 1[N], 3[P],
GLU	95	OE2	7	5	1[P], 5[O], 1[S],
LEU	98	CD1	1	5	1[N],
ASP	99	OD1	37	5	17[N], 20[C],
ASP	99	OD2	48	5	24[C], 24[N],
ASP	99	CG	47	5	25[C], 22[N],
PRO	100	CD	4	5	4[N],
GLN	101	OE1	13	5	5[C], 8[N],
GLN	101	CG	7	5	5[N], 2[C],
GLN	101	NE2	1	5	1[N],
GLN	101	CD	7	5	5[N], 2[C],
TYR	102	CE1	103	5	23[O], 25[N], 50[C], 5[P],
TYR	102	CD2	107	5	28[O], 25[N], 49[C], 5[P],
TYR	102	CE2	111	5	25[N], 50[C], 6[P], 30[O],
TYR	102	CZ	114	5	34[O], 50[C], 25[N], 5[P],
TYR	102	CG	91	5	21[O], 3[P], 42[C], 25[N],
TYR	102	CD1	90	5	2[P], 45[C], 25[N], 18[O],
LYS	105	CG	5	5	2[N], 3[C],
LYS	105	CE	16	5	8[C], 8[N],
LYS	105	NZ	18	5	11[N], 7[C],
LYS	105	CD	21	5	12[N], 9[C],
LEU	106	CD1	33	5	9[O], 9[N], 15[C],
LEU	106	CG	14	5	4[N], 9[C], 1[O],
LEU	106	CD2	17	5	6[N], 10[C], 1[O],
ASP	143	OD1	29	5	1[N], 8[P], 2[S], 18[O],
ASP	143	CG	21	5	2[S], 13[O], 1[N], 5[P],
ASP	143	OD2	34	5	1[N], 9[P], 2[S], 22[O],
SER	144	OG	9	5	3[P], 6[O],
ILE	191	CD1	34	5	9[P], 1[N], 22[O], 2[S],
ILE	191	CG2	43	5	10[P], 1[N], 30[O], 2[S],
ILE	191	CG1	26	5	8[P], 1[S], 17[O],
GLN	193	CG	37	5	25[O], 2[S], 9[P], 1[N],
GLN	193	NE2	45	5	31[O], 2[S], 11[P], 1[N],
GLN	193	OE1	44	5	11[P], 1[N], 30[O], 2[S],
GLN	193	CD	41	5	2[S], 28[O], 1[N], 10[P],
ILE	194	CG1	5	5	4[O], 1[P],
ILE	194	CG2	5	5	4[O], 1[P],
ARG	195	CZ	1	5	1[O],
ARG	195	NE	1	5	1[O],
VAL	224	CG1	29	5	7[P], 3[C], 19[O],
VAL	224	CG2	12	5	9[O], 3[P],
ARG	226	NE	31	5	18[C], 13[O],
ARG	226	CG	17	5	10[C], 7[O],
ARG	226	CD	34	5	16[O], 18[C],
ARG	226	CZ	37	5	19[O], 16[C], 2[P],
GLN	229	NE2	3	5	2[O], 1[C],
GLN	229	CG	2	5	2[O],
GLN	229	OE1	4	5	3[C], 1[O],
GLN	229	CD	3	5	1[C], 2[O],
ILE	236	CD1	1	5	1[O],
ILE	236	CG2	8	5	2[C], 6[O],
ASN	239	CG	44	5	18[O], 25[C], 1[N],
ASN	239	OD1	47	5	18[O], 25[C], 4[N],
ASN	239	ND2	50	5	19[O], 4[N], 26[C], 1[P],
THR	241	CG2	2	5	1[C], 1[O],
THR	241	OG1	34	5	19[O], 13[C], 2[P],
VAL	261	CG1	95	5	33[O], 5[P], 15[N], 42[C],
VAL	261	CG2	57	5	25[O], 4[P], 25[C], 3[N],
MET	262	CG	1	5	1[O],
TYR	263	CD1	80	5	46[C], 20[N], 14[O],
TYR	263	CD2	55	5	11[O], 33[C], 11[N],
TYR	263	CE1	72	5	41[C], 17[N], 14[O],
TYR	263	CZ	61	5	13[O], 15[N], 33[C],
TYR	263	CG	73	5	14[O], 43[C], 16[N],
TYR	263	CE2	48	5	9[O], 28[C], 11[N],
Total = 91


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