Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_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 C2_S1
Complex: U20_A_4(2QIA) / Model_121(2QIA/A) = [7.2]	Download	1319.11	22.93	MSNHDLIHSTAIIDPSAVIASDVQIGPYCIIGPQVTIGAGTKLHSHVVVGGFTRIGQNNEIFQFASVGEVCQDLKYKGEETWLEIGNNNLIREHCSLHRGTVQDNALTKIGSHNLLMVNTHIAHDCIVGDHNIFANNVGVAGHVHIGDHVIVGGNSGIHQFCKIDSYSMIGGASLILKDVPAYVMASGNPAHAFGINIEGMRRKGWSKNTIQGLREAYKLIFKSGLTSVQAIDQIKSEILPSVPEAQLLIDSLEQSERGIVR
Complex: U21_X_2(2QIV) / Model_120(2QIV/X) = [5.8]	Download	938.50	23.77	MSNHDLIHSTAIIDPSAVIASDVQIGPYCIIGPQVTIGAGTKLHSHVVVGGFTRIGQNNEIFQFASVGEVCQDLKYKGEETWLEIGNNNLIREHCSLHRGTVQDNALTKIGSHNLLMVNTHIAHDCIVGDHNIFANNVGVAGHVHIGDHVIVGGNSGIHQFCKIDSYSMIGGASLILKDVPAYVMASGNPAHAFGINIEGMRRKGWSKNTIQGLREAYKLIFKSGLTSVQAIDQIKSEILPSVPEAQLLIDSLEQSERGIVR
Complex: SOG_D_4(1J2Z) / Model_18(1J2Z/A) = [3.3]	Download	1221.18	12.65	MSNHDLIHSTAIIDPSAVIASDVQIGPYCIIGPQVTIGAGTKLHSHVVVGGFTRIGQNNEIFQFASVGEVCQDLKYKGEETWLEIGNNNLIREHCSLHRGTVQDNALTKIGSHNLLMVNTHIAHDCIVGDHNIFANNVGVAGHVHIGDHVIVGGNSGIHQFCKIDSYSMIGGASLILKDVPAYVMASGNPAHAFGINIEGMRRKGWSKNTIQGLREAYKLIFKSGLTSVQAIDQIKSEILPSVPEAQLLIDSLEQSERGIVR
Consensus [pKd Mean = 5.43]	-	1159 (s=161)	19 (s=5)	MSNHDLIHSTAIIDPSAVIASDVQIGPYCIIGPQVTIGAGTKLHSHVVVGGFTRIGQNNEIFQFASVGEVCQDLKYKGEETWLEIGNNNLIREHCSLHRGTVQDNALTKIGSHNLLMVNTHIAHDCIVGDHNIFANNVGVAGHVHIGDHVIVGGNSGIHQFCKIDSYSMIGGASLILKDVPAYVMASGNPAHAFGINIEGMRRKGWSKNTIQGLREAYKLIFKSGLTSVQAIDQIKSEILPSVPEAQLLIDSLEQSERGIVR

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
CYS	71	CA	2	3	2[O],
CYS	71	O	1	3	1[O],
CYS	71	C	6	3	4[O], 2[C],
CYS	71	CB	4	3	3[O], 1[C],
CYS	71	SG	1	3	1[O],
GLN	72	NE2	17	3	13[C], 4[O],
GLN	72	CD	17	3	12[C], 5[O],
GLN	72	OE1	13	3	7[C], 6[O],
GLN	72	CG	14	3	9[C], 5[O],
GLN	72	N	15	3	9[C], 6[O],
GLN	72	O	26	3	2[N], 15[C], 9[O],
GLN	72	CB	22	3	8[O], 14[C],
GLN	72	CA	17	3	11[C], 6[O],
GLN	72	C	28	3	9[O], 17[C], 2[N],
ASP	73	N	31	3	9[O], 2[N], 20[C],
ASP	73	O	5	3	2[C], 3[O],
ASP	73	OD2	27	3	12[O], 2[N], 13[C],
ASP	73	CG	32	3	2[N], 18[C], 12[O],
ASP	73	OD1	38	3	2[N], 21[C], 15[O],
ASP	73	CA	32	3	2[N], 20[C], 10[O],
ASP	73	CB	34	3	12[O], 2[N], 20[C],
ASP	73	C	17	3	6[O], 2[N], 9[C],
LEU	74	C	4	3	2[C], 2[O],
LEU	74	CD2	6	3	2[O], 4[C],
LEU	74	CB	10	3	2[N], 5[C], 3[O],
LEU	74	CG	9	3	2[N], 5[C], 2[O],
LEU	74	N	18	3	10[C], 2[N], 6[O],
LEU	74	CD1	14	3	7[C], 2[N], 5[O],
LEU	74	CA	8	3	2[N], 4[C], 2[O],
LEU	74	O	2	3	2[O],
LYS	75	CG	7	3	7[O],
LYS	75	CE	16	3	10[C], 6[O],
LYS	75	CD	5	3	5[O],
LYS	75	N	4	3	2[O], 2[C],
LYS	75	NZ	37	3	14[C], 2[N], 3[P], 18[O],
HIS	98	ND1	2	3	2[O],
HIS	98	CB	1	3	1[O],
HIS	98	NE2	1	3	1[O],
HIS	98	CD2	1	3	1[O],
HIS	98	CE1	2	3	2[O],
HIS	98	CG	3	3	3[O],
THR	101	OG1	1	3	1[O],
ASP	104	CG	4	3	2[O], 2[C],
ASP	104	OD2	9	3	5[C], 4[O],
ASP	104	OD1	4	3	2[C], 2[O],
HIS	121	CD2	16	3	12[C], 4[O],
HIS	121	CG	13	3	4[O], 9[C],
HIS	121	ND1	11	3	4[O], 7[C],
HIS	121	NE2	20	3	15[C], 5[O],
HIS	121	CE1	19	3	13[C], 6[O],
HIS	121	CB	3	3	2[C], 1[O],
ILE	122	C	1	3	1[O],
ALA	123	CA	16	3	5[O], 11[C],
ALA	123	N	7	3	4[C], 3[O],
ALA	123	C	7	3	3[C], 4[O],
ALA	123	CB	25	3	17[C], 8[O],
HIS	124	CA	1	3	1[O],
HIS	124	O	2	3	2[O],
HIS	124	N	10	3	6[C], 4[O],
HIS	124	ND1	28	3	11[O], 1[S], 16[C],
HIS	124	CD2	26	3	14[C], 12[O],
HIS	124	CG	21	3	9[O], 12[C],
HIS	124	CB	1	3	1[O],
HIS	124	NE2	39	3	14[O], 1[S], 22[C], 2[N],
HIS	124	CE1	35	3	20[C], 14[O], 1[S],
GLY	139	CA	3	3	3[C],
GLY	139	O	10	3	10[C],
GLY	139	C	10	3	10[C],
VAL	140	N	7	3	1[O], 6[C],
VAL	140	CA	5	3	5[C],
VAL	140	C	21	3	17[C], 4[O],
VAL	140	O	21	3	14[C], 7[O],
ALA	141	CB	37	3	6[O], 1[S], 30[C],
ALA	141	CA	37	3	27[C], 9[O], 1[S],
ALA	141	O	12	3	7[C], 5[O],
ALA	141	C	31	3	21[C], 1[S], 9[O],
ALA	141	N	25	3	4[O], 1[S], 20[C],
GLY	142	C	10	3	4[O], 1[S], 5[C],
GLY	142	O	9	3	1[S], 4[O], 4[C],
GLY	142	N	39	3	12[O], 1[S], 26[C],
GLY	142	CA	32	3	1[S], 12[O], 19[C],
HIS	143	N	2	3	2[O],
HIS	143	CG	8	3	4[C], 4[O],
HIS	143	CB	2	3	2[O],
HIS	143	CD2	12	3	6[C], 6[O],
HIS	143	NE2	13	3	7[C], 6[O],
HIS	143	CE1	10	3	4[O], 6[C],
HIS	143	ND1	6	3	4[O], 2[C],
GLY	157	N	3	3	3[C],
GLY	157	CA	8	3	8[C],
GLY	157	C	8	3	8[C],
GLY	157	O	7	3	7[C],
ILE	158	CA	6	3	6[C],
ILE	158	C	8	3	8[C],
ILE	158	O	11	3	11[C],
ILE	158	N	8	3	8[C],
HIS	159	CA	13	3	13[C],
HIS	159	C	8	3	8[C],
HIS	159	N	9	3	9[C],
HIS	159	CE1	6	3	5[C], 1[O],
HIS	159	CD2	9	3	9[C],
HIS	159	CG	9	3	9[C],
HIS	159	O	1	3	1[C],
HIS	159	CB	14	3	14[C],
HIS	159	ND1	9	3	1[O], 8[C],
HIS	159	NE2	8	3	6[C], 2[O],
GLN	160	O	3	3	3[C],
GLN	160	OE1	32	3	11[O], 1[S], 18[C], 2[P],
GLN	160	CD	36	3	1[S], 15[O], 3[P], 17[C],
GLN	160	N	10	3	9[C], 1[S],
GLN	160	C	2	3	2[C],
GLN	160	CG	29	3	1[S], 11[O], 3[P], 14[C],
GLN	160	CB	22	3	5[O], 1[S], 16[C],
GLN	160	NE2	43	3	17[O], 1[S], 1[N], 21[C], 3[P],
GLN	160	CA	10	3	3[O], 1[S], 6[C],
PHE	161	CE1	4	3	2[C], 2[O],
PHE	161	CD1	1	3	1[C],
PHE	161	CZ	9	3	4[C], 5[O],
PHE	161	CE2	15	3	6[C], 1[P], 8[O],
PHE	161	CD2	10	3	4[C], 6[O],
PHE	161	CG	2	3	2[C],
SER	174	O	1	3	1[C],
LEU	175	CA	4	3	4[C],
LEU	175	O	2	3	2[C],
LEU	175	CG	4	3	4[C],
LEU	175	CD2	5	3	5[C],
LEU	175	CD1	5	3	5[C],
LEU	175	N	2	3	2[C],
LEU	175	C	3	3	3[C],
LEU	175	CB	4	3	4[C],
ILE	176	CA	2	3	2[C],
ILE	176	N	4	3	4[C],
ILE	176	O	4	3	4[C],
ILE	176	CB	1	3	1[C],
ILE	176	C	4	3	4[C],
LEU	177	CG	6	3	6[C],
LEU	177	CA	3	3	3[C],
LEU	177	CD1	5	3	5[C],
LEU	177	CD2	9	3	9[C],
LEU	177	C	1	3	1[C],
LEU	177	N	2	3	2[C],
LEU	177	CB	5	3	5[C],
LEU	177	O	1	3	1[C],
ARG	258	CZ	5	3	5[C],
ARG	258	NE	3	3	3[C],
Total = 145


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