Atome 2 Filter

Binding Site Prediction
[Download fasta file] - [Download text file]
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: FYI_A_2(3IN8) / Model_18(3IN8/A) = [8.1]	Download	1676.77	26.95	MEATAKFDFMASGEDELSFRTGDILKILSNQEEWLKAELGSQEGYVPKNFIDIEFPEWFHEGLSRHQAENLLMGKDIGFFIIRASQSSPGDFSISVRHEDDVQHFKVMRDTKGNYFLWTEKFPSLNKLVDYYRTTSISKQKQVFLRDGTQDQGHRGNSLDRRSQGGPHPSGTVGEEIRPSVNRKLSDHLPLGPQQFHPHQQPSPQFTPGPQPPQQQRYLQHFHQDRRGGSLDINDGHCGLGSEVNATLMHRRHTDPVQLQAAGRVRWARALYDFEALEEDELGFRSGEVVEVLDSSNPSWWTGRLHNKLGLFPANYVAPMMR
Complex: AYI_A_3(3IMJ) / Model_16(3IMJ/A) = [7.6]	Download	1369.51	30.06	MEATAKFDFMASGEDELSFRTGDILKILSNQEEWLKAELGSQEGYVPKNFIDIEFPEWFHEGLSRHQAENLLMGKDIGFFIIRASQSSPGDFSISVRHEDDVQHFKVMRDTKGNYFLWTEKFPSLNKLVDYYRTTSISKQKQVFLRDGTQDQGHRGNSLDRRSQGGPHPSGTVGEEIRPSVNRKLSDHLPLGPQQFHPHQQPSPQFTPGPQPPQQQRYLQHFHQDRRGGSLDINDGHCGLGSEVNATLMHRRHTDPVQLQAAGRVRWARALYDFEALEEDELGFRSGEVVEVLDSSNPSWWTGRLHNKLGLFPANYVAPMMR
Complex: AYQ_A_3(3IN7) / Model_17(3IN7/A) = [7.5]	Download	1730.89	32.32	MEATAKFDFMASGEDELSFRTGDILKILSNQEEWLKAELGSQEGYVPKNFIDIEFPEWFHEGLSRHQAENLLMGKDIGFFIIRASQSSPGDFSISVRHEDDVQHFKVMRDTKGNYFLWTEKFPSLNKLVDYYRTTSISKQKQVFLRDGTQDQGHRGNSLDRRSQGGPHPSGTVGEEIRPSVNRKLSDHLPLGPQQFHPHQQPSPQFTPGPQPPQQQRYLQHFHQDRRGGSLDINDGHCGLGSEVNATLMHRRHTDPVQLQAAGRVRWARALYDFEALEEDELGFRSGEVVEVLDSSNPSWWTGRLHNKLGLFPANYVAPMMR
Complex: FYQ_A_3(3IMD) / Model_15(3IMD/A) = [7.1]	Download	1437.84	29.70	MEATAKFDFMASGEDELSFRTGDILKILSNQEEWLKAELGSQEGYVPKNFIDIEFPEWFHEGLSRHQAENLLMGKDIGFFIIRASQSSPGDFSISVRHEDDVQHFKVMRDTKGNYFLWTEKFPSLNKLVDYYRTTSISKQKQVFLRDGTQDQGHRGNSLDRRSQGGPHPSGTVGEEIRPSVNRKLSDHLPLGPQQFHPHQQPSPQFTPGPQPPQQQRYLQHFHQDRRGGSLDINDGHCGLGSEVNATLMHRRHTDPVQLQAAGRVRWARALYDFEALEEDELGFRSGEVVEVLDSSNPSWWTGRLHNKLGLFPANYVAPMMR
Complex: YEN_A_2(3KFJ) / Model_19(3KFJ/A) = [7.0]	Download	1424.62	24.62	MEATAKFDFMASGEDELSFRTGDILKILSNQEEWLKAELGSQEGYVPKNFIDIEFPEWFHEGLSRHQAENLLMGKDIGFFIIRASQSSPGDFSISVRHEDDVQHFKVMRDTKGNYFLWTEKFPSLNKLVDYYRTTSISKQKQVFLRDGTQDQGHRGNSLDRRSQGGPHPSGTVGEEIRPSVNRKLSDHLPLGPQQFHPHQQPSPQFTPGPQPPQQQRYLQHFHQDRRGGSLDINDGHCGLGSEVNATLMHRRHTDPVQLQAAGRVRWARALYDFEALEEDELGFRSGEVVEVLDSSNPSWWTGRLHNKLGLFPANYVAPMMR
Consensus [pKd Mean = 7.46]	-	1527 (s=146)	28 (s=2)	MEATAKFDFMASGEDELSFRTGDILKILSNQEEWLKAELGSQEGYVPKNFIDIEFPEWFHEGLSRHQAENLLMGKDIGFFIIRASQSSPGDFSISVRHEDDVQHFKVMRDTKGNYFLWTEKFPSLNKLVDYYRTTSISKQKQVFLRDGTQDQGHRGNSLDRRSQGGPHPSGTVGEEIRPSVNRKLSDHLPLGPQQFHPHQQPSPQFTPGPQPPQQQRYLQHFHQDRRGGSLDINDGHCGLGSEVNATLMHRRHTDPVQLQAAGRVRWARALYDFEALEEDELGFRSGEVVEVLDSSNPSWWTGRLHNKLGLFPANYVAPMMR

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ARG	65	CZ	100	5	58[C], 5[P], 27[O], 10[N],
ARG	65	NE	86	5	5[P], 23[O], 5[N], 53[C],
ARG	65	CD	74	5	42[C], 23[O], 5[P], 4[N],
ARG	65	CG	62	5	32[C], 23[O], 5[P], 2[N],
GLU	69	OE1	1	5	1[O],
GLU	69	OE2	10	5	7[O], 3[C],
GLU	69	CD	2	5	2[O],
GLU	69	CG	1	5	1[O],
ARG	83	CZ	53	5	26[C], 22[O], 5[P],
ARG	83	CG	25	5	5[C], 15[O], 5[P],
ARG	83	NE	40	5	15[C], 20[O], 5[P],
ARG	83	CD	29	5	5[P], 17[O], 7[C],
SER	85	OG	53	5	28[C], 5[P], 20[O],
GLN	86	NE2	3	5	3[O],
GLN	86	CD	5	5	5[O],
GLN	86	OE1	6	5	2[P], 4[O],
GLN	86	CG	15	5	10[O], 5[P],
SER	87	OG	57	5	31[C], 1[N], 20[O], 5[P],
SER	88	OG	43	5	5[P], 18[O], 20[C],
ASP	91	OD1	1	5	1[O],
ASP	91	OD2	2	5	2[O],
ASP	91	CG	2	5	2[O],
SER	93	OG	62	5	5[P], 21[O], 36[C],
ILE	94	CD1	14	5	4[O], 5[N], 5[C],
ILE	94	CG1	8	5	5[N], 3[O],
SER	95	OG	29	5	12[C], 12[O], 5[P],
VAL	96	CG2	5	5	5[C],
ASP	101	OD2	3	5	2[C], 1[O],
ASP	101	CG	2	5	1[O], 1[C],
GLN	103	CG	41	5	5[O], 7[N], 29[C],
GLN	103	NE2	47	5	8[O], 10[N], 29[C],
GLN	103	OE1	33	5	24[C], 5[O], 4[N],
GLN	103	CD	37	5	26[C], 7[N], 4[O],
HIS	104	NE2	53	5	29[C], 1[N], 18[O], 5[P],
HIS	104	CD2	109	5	68[C], 10[N], 5[P], 26[O],
HIS	104	CE1	48	5	20[C], 5[P], 23[O],
HIS	104	ND1	81	5	51[C], 23[O], 5[P], 2[N],
HIS	104	CG	115	5	74[C], 5[P], 26[O], 10[N],
PHE	105	CE2	104	5	60[C], 22[O], 22[N],
PHE	105	CD1	103	5	17[N], 18[O], 68[C],
PHE	105	CD2	119	5	75[C], 22[O], 22[N],
PHE	105	CE1	85	5	13[O], 17[N], 55[C],
PHE	105	CZ	85	5	51[C], 17[O], 17[N],
PHE	105	CG	124	5	79[C], 23[O], 22[N],
LYS	106	CE	124	5	76[C], 19[N], 27[O], 2[P],
LYS	106	CG	139	5	21[N], 5[P], 33[O], 80[C],
LYS	106	CD	124	5	19[N], 5[P], 28[O], 72[C],
LYS	106	NZ	103	5	1[P], 18[O], 17[N], 67[C],
VAL	107	CG1	5	5	5[N],
VAL	107	CG2	15	5	6[C], 5[N], 4[O],
MET	108	CG	40	5	19[C], 9[O], 12[N],
MET	108	SD	41	5	9[O], 13[N], 19[C],
MET	108	CE	35	5	9[N], 8[O], 18[C],
PHE	116	CE1	15	5	4[O], 5[N], 6[C],
PHE	116	CG	5	5	5[N],
PHE	116	CD2	1	5	1[N],
PHE	116	CD1	15	5	5[N], 1[O], 9[C],
PHE	116	CZ	5	5	5[N],
PHE	116	CE2	1	5	1[N],
LEU	117	CD2	30	5	15[C], 5[O], 10[N],
LEU	117	CD1	21	5	11[C], 6[N], 4[O],
LEU	117	CG	24	5	14[C], 6[N], 4[O],
TRP	118	CZ2	93	5	51[C], 20[O], 22[N],
TRP	118	CG	50	5	26[C], 14[O], 10[N],
TRP	118	CE2	77	5	14[O], 21[N], 42[C],
TRP	118	CD1	52	5	13[O], 10[N], 29[C],
TRP	118	CZ3	87	5	47[C], 22[N], 18[O],
TRP	118	CE3	65	5	15[N], 14[O], 36[C],
TRP	118	NE1	64	5	40[C], 14[O], 10[N],
TRP	118	CD2	65	5	14[O], 15[N], 36[C],
LEU	128	CD1	2	5	2[N],
TYR	132	CZ	5	5	5[N],
TYR	132	CE2	1	5	1[N],
ILE	137	CG2	7	5	7[C],
ILE	137	CD1	25	5	3[O], 4[N], 18[C],
ILE	137	CG1	27	5	3[O], 5[N], 19[C],
SER	138	OG	35	5	24[C], 4[N], 7[O],
LYS	139	CD	5	5	2[O], 3[C],
LYS	139	CG	19	5	3[O], 3[N], 13[C],
LYS	139	CE	5	5	5[C],
GLN	140	CG	26	5	2[N], 7[O], 17[C],
GLN	140	OE1	12	5	3[O], 2[N], 7[C],
GLN	140	CD	15	5	9[C], 2[N], 4[O],
GLN	140	NE2	13	5	6[C], 5[O], 2[N],
LYS	141	CG	1	5	1[C],
LYS	141	CE	1	5	1[C],
LYS	141	CD	2	5	2[C],
LYS	141	NZ	1	5	1[C],
VAL	143	CG2	1	5	1[C],
Total = 89


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