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: ANP_J_5(3C41) / Model_8(3C41/J) = [6.9]	Download	1071.82	1.41	MAMIKFDHVDKYYGKFHALKNINLEFEKGEVVVVIGPSGSGKSTMLRCINGLETISSGKLLINDTDLHDKKTKLTEVRKNIGMVFQHFNLYPNKTVLENITLAPIKVLKQDQATAVKNAEKFLKTVNMLDKKDSYPSMLSGGQQQRVAIARGLAMNPEMLLFDEPTSALDPEMIGDVLDVMKKLAHDGMSMIVVTHEMGFAKEVADRVIFMADGEVLEDSRNVRDFFENPNEVRAQQFISKVINH
Complex: AT4_A_5(2OLK) / Model_10(2OLK/A) = [6.0]	Download	1067.87	0.18	MAMIKFDHVDKYYGKFHALKNINLEFEKGEVVVVIGPSGSGKSTMLRCINGLETISSGKLLINDTDLHDKKTKLTEVRKNIGMVFQHFNLYPNKTVLENITLAPIKVLKQDQATAVKNAEKFLKTVNMLDKKDSYPSMLSGGQQQRVAIARGLAMNPEMLLFDEPTSALDPEMIGDVLDVMKKLAHDGMSMIVVTHEMGFAKEVADRVIFMADGEVLEDSRNVRDFFENPNEVRAQQFISKVINH
Complex: ATP_J_5(4YMU) / Model_5(4YMU/J) = [5.6]	Download	865.57	1.06	MAMIKFDHVDKYYGKFHALKNINLEFEKGEVVVVIGPSGSGKSTMLRCINGLETISSGKLLINDTDLHDKKTKLTEVRKNIGMVFQHFNLYPNKTVLENITLAPIKVLKQDQATAVKNAEKFLKTVNMLDKKDSYPSMLSGGQQQRVAIARGLAMNPEMLLFDEPTSALDPEMIGDVLDVMKKLAHDGMSMIVVTHEMGFAKEVADRVIFMADGEVLEDSRNVRDFFENPNEVRAQQFISKVINH
Complex: ADP_A_5(2Q0H) / Model_12(2Q0H/A) = [5.5]	Download	1025.74	4.33	MAMIKFDHVDKYYGKFHALKNINLEFEKGEVVVVIGPSGSGKSTMLRCINGLETISSGKLLINDTDLHDKKTKLTEVRKNIGMVFQHFNLYPNKTVLENITLAPIKVLKQDQATAVKNAEKFLKTVNMLDKKDSYPSMLSGGQQQRVAIARGLAMNPEMLLFDEPTSALDPEMIGDVLDVMKKLAHDGMSMIVVTHEMGFAKEVADRVIFMADGEVLEDSRNVRDFFENPNEVRAQQFISKVINH
Complex: AGS_B_6(3C4J) / Model_27(3C4J/B) = [5.3]	Download	1275.99	7.88	MAMIKFDHVDKYYGKFHALKNINLEFEKGEVVVVIGPSGSGKSTMLRCINGLETISSGKLLINDTDLHDKKTKLTEVRKNIGMVFQHFNLYPNKTVLENITLAPIKVLKQDQATAVKNAEKFLKTVNMLDKKDSYPSMLSGGQQQRVAIARGLAMNPEMLLFDEPTSALDPEMIGDVLDVMKKLAHDGMSMIVVTHEMGFAKEVADRVIFMADGEVLEDSRNVRDFFENPNEVRAQQFISKVINH
Consensus [pKd Mean = 5.86]	-	1061 (s=131)	2 (s=2)	MAMIKFDHVDKYYGKFHALKNINLEFEKGEVVVVIGPSGSGKSTMLRCINGLETISSGKLLINDTDLHDKKTKLTEVRKNIGMVFQHFNLYPNKTVLENITLAPIKVLKQDQATAVKNAEKFLKTVNMLDKKDSYPSMLSGGQQQRVAIARGLAMNPEMLLFDEPTSALDPEMIGDVLDVMKKLAHDGMSMIVVTHEMGFAKEVADRVIFMADGEVLEDSRNVRDFFENPNEVRAQQFISKVINH

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LYS	11	CE	42	5	20[N], 1[O], 21[C],
LYS	11	CG	29	5	13[C], 6[O], 10[N],
LYS	11	CD	7	5	4[C], 3[N],
LYS	11	NZ	27	5	13[N], 14[C],
TYR	13	CD2	84	5	47[C], 12[O], 25[N],
TYR	13	CZ	109	5	25[N], 29[O], 5[P], 50[C],
TYR	13	CD1	108	5	50[C], 5[P], 28[O], 25[N],
TYR	13	CE1	114	5	25[N], 34[O], 50[C], 5[P],
TYR	13	CE2	98	5	50[C], 3[P], 20[O], 25[N],
TYR	13	CG	96	5	50[C], 25[N], 21[O],
PHE	16	CZ	33	5	16[C], 1[P], 10[O], 6[N],
PHE	16	CD1	52	5	13[O], 11[N], 28[C],
PHE	16	CD2	56	5	16[O], 10[N], 1[P], 29[C],
PHE	16	CE1	34	5	14[C], 9[N], 11[O],
PHE	16	CE2	43	5	20[C], 1[P], 15[O], 7[N],
PHE	16	CG	58	5	12[N], 15[O], 31[C],
LEU	19	CG	18	5	10[O], 5[C], 3[P],
LEU	19	CD1	5	5	5[O],
LEU	19	CD2	28	5	5[C], 5[P], 18[O],
VAL	34	CG1	10	5	1[P], 9[O],
PRO	37	CD	8	5	8[O],
PRO	37	CG	8	5	8[O],
SER	38	OG	60	5	1[N], 37[O], 9[C], 11[P], 2[S],
SER	40	OG	52	5	13[P], 3[C], 1[S], 34[O], 1[N],
LYS	42	CD	47	5	1[N], 31[O], 13[P], 2[S],
LYS	42	CG	57	5	2[S], 13[P], 1[C], 40[O], 1[N],
LYS	42	NZ	60	5	41[O], 1[N], 3[C], 13[P], 2[S],
LYS	42	CE	52	5	36[O], 1[N], 2[S], 13[P],
SER	43	OG	66	5	41[O], 2[N], 2[S], 8[C], 13[P],
THR	44	OG1	131	5	48[O], 24[N], 1[S], 48[C], 10[P],
THR	44	CG2	80	5	26[O], 15[N], 34[C], 5[P],
LEU	46	CD1	3	5	3[O],
LEU	46	CG	3	5	3[O],
ARG	47	CD	33	5	8[C], 4[P], 12[O], 9[N],
ARG	47	NE	45	5	15[O], 11[N], 15[C], 4[P],
ARG	47	CG	13	5	9[O], 3[N], 1[C],
ARG	47	CZ	64	5	20[C], 7[P], 14[N], 23[O],
GLU	53	OE2	48	5	3[O], 21[N], 23[C], 1[P],
GLU	53	CG	30	5	16[C], 1[O], 13[N],
GLU	53	CD	42	5	21[C], 19[N], 2[O],
GLU	53	OE1	50	5	23[N], 4[O], 23[C],
GLN	86	CG	2	5	1[O], 1[S],
GLN	86	OE1	15	5	3[P], 1[S], 11[O],
GLN	86	NE2	4	5	1[P], 1[S], 2[O],
GLN	86	CD	6	5	4[O], 1[P], 1[S],
ASP	163	OD2	45	5	13[P], 2[S], 29[O], 1[N],
ASP	163	OD1	41	5	1[N], 28[O], 10[P], 2[S],
ASP	163	CG	30	5	7[P], 1[S], 21[O], 1[N],
GLU	164	CG	25	5	16[O], 2[S], 7[P],
GLU	164	CD	34	5	2[S], 8[P], 1[N], 23[O],
GLU	164	OE2	41	5	2[S], 9[P], 1[N], 29[O],
GLU	164	OE1	30	5	1[N], 21[O], 7[P], 1[S],
SER	167	OG	4	5	1[S], 1[P], 2[O],
VAL	194	CG2	21	5	15[O], 5[P], 1[S],
VAL	194	CG1	36	5	9[P], 2[S], 24[O], 1[N],
HIS	196	CD2	14	5	1[S], 4[P], 9[O],
HIS	196	NE2	22	5	15[O], 2[S], 5[P],
HIS	196	CE1	17	5	4[P], 1[S], 12[O],
HIS	196	CG	7	5	1[S], 1[P], 5[O],
HIS	196	ND1	8	5	6[O], 1[P], 1[S],
MET	211	CE	24	5	17[O], 7[P],
MET	211	SD	17	5	4[P], 13[O],
MET	211	CG	5	5	5[O],
PHE	238	CZ	1	5	1[O],
PHE	238	CE2	2	5	2[O],
Total = 65


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