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: ATP_B_6(3V4S) / Model_24(3V4S/B) = [7.9]	Download	887.96	6.55	MINLVKPLLPGSTIGIVGGGQLGRMMAISAKEMGFKVGVLDPVSDCPAAQVADWHIESVYDDTFALKELARRTDVITYEFENVSVEALNAILPMSFIPQGTDLLAITQDRLLEKSFLETNNIVIAPYATIVSPTDIQDAIDGIGYPCVLKTTRGGYDGKGQYVLKSRADLAPAMDLLREGTCVLEAWIPFEKEISIMVAGNGQGDFTTFPVVENIHHNNILHETIAPAAIDQDVIEEAERIARVIAEAVSLSGVLGVEMFLTKTGGLYVNELAPRPHNSGHYSIEACSMSQFDAHIRGICGWPLGEKVRLISNAVMVNVLGEQLLESYRLIENKPDWQFHFYGKKQAKKGRKMGHITILTEDIQQTLEEIKQTNIWD
Complex: A12_A_3(4MAM) / Model_14(4MAM/A) = [7.1]	Download	892.01	5.53	MINLVKPLLPGSTIGIVGGGQLGRMMAISAKEMGFKVGVLDPVSDCPAAQVADWHIESVYDDTFALKELARRTDVITYEFENVSVEALNAILPMSFIPQGTDLLAITQDRLLEKSFLETNNIVIAPYATIVSPTDIQDAIDGIGYPCVLKTTRGGYDGKGQYVLKSRADLAPAMDLLREGTCVLEAWIPFEKEISIMVAGNGQGDFTTFPVVENIHHNNILHETIAPAAIDQDVIEEAERIARVIAEAVSLSGVLGVEMFLTKTGGLYVNELAPRPHNSGHYSIEACSMSQFDAHIRGICGWPLGEKVRLISNAVMVNVLGEQLLESYRLIENKPDWQFHFYGKKQAKKGRKMGHITILTEDIQQTLEEIKQTNIWD
Complex: ADP_A_3(3QFF) / Model_2(3QFF/A) = [7.1]	Download	874.21	9.00	MINLVKPLLPGSTIGIVGGGQLGRMMAISAKEMGFKVGVLDPVSDCPAAQVADWHIESVYDDTFALKELARRTDVITYEFENVSVEALNAILPMSFIPQGTDLLAITQDRLLEKSFLETNNIVIAPYATIVSPTDIQDAIDGIGYPCVLKTTRGGYDGKGQYVLKSRADLAPAMDLLREGTCVLEAWIPFEKEISIMVAGNGQGDFTTFPVVENIHHNNILHETIAPAAIDQDVIEEAERIARVIAEAVSLSGVLGVEMFLTKTGGLYVNELAPRPHNSGHYSIEACSMSQFDAHIRGICGWPLGEKVRLISNAVMVNVLGEQLLESYRLIENKPDWQFHFYGKKQAKKGRKMGHITILTEDIQQTLEEIKQTNIWD
Complex: ANP_A_2(4MA5) / Model_12(4MA5/A) = [5.5]	Download	964.71	1.81	MINLVKPLLPGSTIGIVGGGQLGRMMAISAKEMGFKVGVLDPVSDCPAAQVADWHIESVYDDTFALKELARRTDVITYEFENVSVEALNAILPMSFIPQGTDLLAITQDRLLEKSFLETNNIVIAPYATIVSPTDIQDAIDGIGYPCVLKTTRGGYDGKGQYVLKSRADLAPAMDLLREGTCVLEAWIPFEKEISIMVAGNGQGDFTTFPVVENIHHNNILHETIAPAAIDQDVIEEAERIARVIAEAVSLSGVLGVEMFLTKTGGLYVNELAPRPHNSGHYSIEACSMSQFDAHIRGICGWPLGEKVRLISNAVMVNVLGEQLLESYRLIENKPDWQFHFYGKKQAKKGRKMGHITILTEDIQQTLEEIKQTNIWD
Complex: AMP_A_3(3AW8) / Model_66(3AW8/A) = [4.6]	Download	1081.84	7.43	MINLVKPLLPGSTIGIVGGGQLGRMMAISAKEMGFKVGVLDPVSDCPAAQVADWHIESVYDDTFALKELARRTDVITYEFENVSVEALNAILPMSFIPQGTDLLAITQDRLLEKSFLETNNIVIAPYATIVSPTDIQDAIDGIGYPCVLKTTRGGYDGKGQYVLKSRADLAPAMDLLREGTCVLEAWIPFEKEISIMVAGNGQGDFTTFPVVENIHHNNILHETIAPAAIDQDVIEEAERIARVIAEAVSLSGVLGVEMFLTKTGGLYVNELAPRPHNSGHYSIEACSMSQFDAHIRGICGWPLGEKVRLISNAVMVNVLGEQLLESYRLIENKPDWQFHFYGKKQAKKGRKMGHITILTEDIQQTLEEIKQTNIWD
Consensus [pKd Mean = 6.44]	-	940 (s=77)	6 (s=2)	MINLVKPLLPGSTIGIVGGGQLGRMMAISAKEMGFKVGVLDPVSDCPAAQVADWHIESVYDDTFALKELARRTDVITYEFENVSVEALNAILPMSFIPQGTDLLAITQDRLLEKSFLETNNIVIAPYATIVSPTDIQDAIDGIGYPCVLKTTRGGYDGKGQYVLKSRADLAPAMDLLREGTCVLEAWIPFEKEISIMVAGNGQGDFTTFPVVENIHHNNILHETIAPAAIDQDVIEEAERIARVIAEAVSLSGVLGVEMFLTKTGGLYVNELAPRPHNSGHYSIEACSMSQFDAHIRGICGWPLGEKVRLISNAVMVNVLGEQLLESYRLIENKPDWQFHFYGKKQAKKGRKMGHITILTEDIQQTLEEIKQTNIWD

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
GLU	81	OE1	4	5	1[P], 3[O],
GLU	81	OE2	7	5	5[O], 1[N], 1[P],
GLU	81	CD	3	5	3[O],
ASN	82	ND2	1	5	1[O],
ARG	110	NE	48	5	2[N], 9[P], 31[O], 6[C],
ARG	110	CZ	55	5	9[C], 32[O], 4[N], 10[P],
ARG	110	CG	20	5	8[P], 12[O],
ARG	110	CD	36	5	2[N], 8[P], 24[O], 2[C],
GLU	113	OE1	6	5	6[O],
GLU	113	OE2	6	5	6[O],
LYS	114	NZ	27	5	2[P], 10[N], 12[C], 3[O],
LYS	114	CD	2	5	2[N],
LYS	114	CE	21	5	9[C], 3[O], 9[N],
PRO	126	CG	2	5	2[N],
PRO	126	CD	7	5	1[C], 6[N],
PRO	146	CG	5	5	2[C], 3[N],
VAL	148	CG2	73	5	37[C], 11[O], 25[N],
VAL	148	CG1	82	5	3[P], 25[N], 38[C], 16[O],
LYS	150	NZ	125	5	41[O], 51[C], 8[P], 25[N],
LYS	150	CD	94	5	31[O], 38[C], 8[P], 17[N],
LYS	150	CE	115	5	49[C], 33[O], 25[N], 8[P],
LYS	150	CG	72	5	14[N], 8[P], 25[O], 25[C],
THR	151	OG1	2	5	2[O],
TYR	156	CE1	9	5	1[P], 1[N], 7[O],
TYR	156	CG	24	5	6[P], 1[N], 17[O],
TYR	156	CZ	4	5	4[O],
TYR	156	CD1	22	5	6[P], 1[N], 15[O],
TYR	156	CD2	17	5	12[O], 5[P],
TYR	156	CE2	6	5	6[O],
ASP	157	OD1	34	5	22[O], 5[C], 1[N], 6[P],
ASP	157	OD2	22	5	5[P], 1[N], 1[C], 15[O],
ASP	157	CG	29	5	6[P], 1[N], 3[C], 19[O],
LYS	159	CD	2	5	2[O],
LYS	159	CG	3	5	3[O],
GLN	161	CG	69	5	32[O], 20[C], 8[P], 9[N],
GLN	161	CD	101	5	37[O], 41[C], 9[P], 14[N],
GLN	161	NE2	112	5	46[C], 41[O], 16[N], 9[P],
GLN	161	OE1	117	5	41[O], 47[C], 8[P], 21[N],
VAL	163	CG1	20	5	12[C], 8[N],
VAL	163	CG2	46	5	4[O], 25[C], 17[N],
VAL	183	CG1	1	5	1[O],
GLU	185	OE1	66	5	23[N], 2[P], 13[O], 28[C],
GLU	185	CG	42	5	19[N], 20[C], 3[O],
GLU	185	CD	60	5	24[N], 3[P], 8[O], 25[C],
GLU	185	OE2	69	5	22[N], 4[P], 15[O], 28[C],
TRP	187	CG	47	5	25[N], 22[C],
TRP	187	NE1	50	5	2[O], 26[C], 22[N],
TRP	187	CE2	55	5	3[O], 29[C], 23[N],
TRP	187	CD2	52	5	21[N], 28[C], 3[O],
TRP	187	CD1	47	5	2[O], 25[C], 20[N],
TRP	187	CZ3	55	5	19[N], 30[C], 6[O],
TRP	187	CE3	51	5	5[O], 25[C], 21[N],
TRP	187	CZ2	53	5	6[O], 28[C], 19[N],
ILE	188	CG2	37	5	17[N], 20[C],
ILE	188	CG1	48	5	24[N], 24[C],
ILE	188	CD1	40	5	19[N], 21[C],
PRO	189	CD	21	5	10[C], 11[N],
PRO	189	CG	5	5	2[C], 3[N],
PHE	190	CD2	65	5	21[N], 10[O], 34[C],
PHE	190	CD1	57	5	17[N], 10[O], 30[C],
PHE	190	CE1	69	5	19[N], 38[C], 12[O],
PHE	190	CG	52	5	32[C], 5[O], 15[N],
PHE	190	CZ	82	5	22[N], 15[O], 45[C],
PHE	190	CE2	78	5	21[N], 42[C], 15[O],
GLU	193	CG	68	5	11[N], 40[C], 17[O],
GLU	193	CD	91	5	27[O], 46[C], 3[P], 15[N],
GLU	193	OE2	109	5	18[N], 6[P], 35[O], 50[C],
GLU	193	OE1	82	5	24[O], 42[C], 3[P], 13[N],
ASN	214	CG	2	5	2[O],
ASN	214	ND2	5	5	5[O],
HIS	216	CG	76	5	6[N], 8[P], 34[O], 28[C],
HIS	216	CE1	74	5	36[O], 26[C], 8[P], 4[N],
HIS	216	CD2	83	5	27[C], 41[O], 4[N], 11[P],
HIS	216	ND1	70	5	32[O], 27[C], 6[P], 5[N],
HIS	216	NE2	81	5	4[N], 11[P], 40[O], 26[C],
ASN	219	OD1	93	5	9[N], 8[P], 39[O], 37[C],
ASN	219	CG	91	5	8[N], 9[P], 41[O], 33[C],
ASN	219	ND2	72	5	5[N], 8[P], 31[O], 28[C],
ILE	220	CG2	3	5	2[O], 1[P],
ILE	220	CD1	4	5	2[O], 1[P], 1[N],
ILE	220	CG1	12	5	3[P], 1[N], 8[O],
LEU	221	CG	8	5	1[N], 1[P], 6[O],
LEU	221	CD1	9	5	8[O], 1[P],
LEU	221	CD2	6	5	1[P], 1[N], 4[O],
GLU	258	OE1	76	5	42[O], 20[C], 11[P], 3[N],
GLU	258	CD	62	5	1[N], 11[P], 34[O], 16[C],
GLU	258	CG	32	5	21[O], 4[C], 1[N], 6[P],
GLU	258	OE2	70	5	39[O], 19[C], 11[P], 1[N],
PHE	260	CD2	83	5	1[P], 25[N], 42[C], 15[O],
PHE	260	CG	74	5	10[O], 39[C], 25[N],
PHE	260	CZ	108	5	25[N], 4[P], 29[O], 50[C],
PHE	260	CE2	102	5	25[N], 3[P], 25[O], 49[C],
PHE	260	CE1	105	5	27[O], 50[C], 3[P], 25[N],
PHE	260	CD1	92	5	45[C], 21[O], 25[N], 1[P],
ASN	270	CG	128	5	25[N], 10[P], 42[O], 51[C],
ASN	270	OD1	128	5	25[N], 10[P], 42[O], 51[C],
ASN	270	ND2	131	5	23[N], 11[P], 49[O], 48[C],
GLU	271	CD	80	5	42[O], 22[C], 11[P], 5[N],
GLU	271	CG	72	5	40[O], 17[C], 11[P], 4[N],
GLU	271	OE2	80	5	4[N], 11[P], 43[O], 22[C],
GLU	271	OE1	76	5	3[N], 11[P], 41[O], 21[C],
ARG	275	NE	3	5	3[O],
ARG	275	CZ	10	5	3[P], 1[N], 6[O],
HIS	277	CE1	16	5	12[O], 1[N], 3[P],
HIS	277	NE2	23	5	18[O], 4[P], 1[N],
HIS	277	CD2	14	5	10[O], 3[P], 1[N],
HIS	277	CG	9	5	2[P], 1[N], 6[O],
HIS	277	ND1	8	5	2[P], 1[N], 5[O],
ASN	278	CG	3	5	1[P], 2[O],
ASN	278	OD1	6	5	4[O], 1[P], 1[N],
ASN	278	ND2	1	5	1[O],
SER	279	OG	3	5	1[P], 2[O],
ASN	318	ND2	1	5	1[O],
LYS	352	CD	4	5	3[O], 1[N],
LYS	352	NZ	15	5	11[O], 1[N], 3[P],
LYS	352	CE	9	5	5[O], 3[P], 1[N],
Total = 116


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