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: SUGAR_A_2(2ZID) / Model_4(2ZID/A) = [5.7]	Download	-	-	MIKQKIETSIYRRKIMEQKWWHHSVVYQIYPRSFQDSNQDGIGDLRGIISRLDYLAYLGIDAIWLSPVYESPNDDNGYDISNYQAIMAEFGTMEEMEELIEEAKKRNIRIIMDLVVNHTSDEHPWFIEARKNKENPYRDYYIWRDPVNGKEPNRLRSIFSGSAWQLDEKTGQYFLHLYSKRQPDLNWKNKQVRQEIYQMMNFWIDKGIGGFRMDVIDMIGKEPDKEITSNGPKLHEYLQEMNQATFGDKNLMTVGETWGATTEIAKLYSNPKRNELSMVFQFEHIGLDQQEGKDKWDLKPLSISELKKVLSKWQTSLGDEGWNSLFWNNHDLPRIVSRWGNDDVYRKESAKMFAILLHMMKGTPYIYQGEELGMTNCPIDDIAEAKDIETINMYNERISSGFTKEEILESIKAKGRDNARTPMQWNAREHAGFTTGIPWLRVNPNYKEINAEEALADQDSVFYMYKKLIDLRRKHDIIVWGDYELVEKTPEHVFAYSRIYEDQQWLVICNMSSEKQTFTIPREALRVIVSNYPLKQLPDGKVDLRPYEAFVLEVK
Complex: BGC_A_2(4WLC) / Model_5(4WLC/A) = [4.6]	Download	230.70	18.53	MIKQKIETSIYRRKIMEQKWWHHSVVYQIYPRSFQDSNQDGIGDLRGIISRLDYLAYLGIDAIWLSPVYESPNDDNGYDISNYQAIMAEFGTMEEMEELIEEAKKRNIRIIMDLVVNHTSDEHPWFIEARKNKENPYRDYYIWRDPVNGKEPNRLRSIFSGSAWQLDEKTGQYFLHLYSKRQPDLNWKNKQVRQEIYQMMNFWIDKGIGGFRMDVIDMIGKEPDKEITSNGPKLHEYLQEMNQATFGDKNLMTVGETWGATTEIAKLYSNPKRNELSMVFQFEHIGLDQQEGKDKWDLKPLSISELKKVLSKWQTSLGDEGWNSLFWNNHDLPRIVSRWGNDDVYRKESAKMFAILLHMMKGTPYIYQGEELGMTNCPIDDIAEAKDIETINMYNERISSGFTKEEILESIKAKGRDNARTPMQWNAREHAGFTTGIPWLRVNPNYKEINAEEALADQDSVFYMYKKLIDLRRKHDIIVWGDYELVEKTPEHVFAYSRIYEDQQWLVICNMSSEKQTFTIPREALRVIVSNYPLKQLPDGKVDLRPYEAFVLEVK
Complex: GLC_B_6(4H7V) / Model_66(4H7V/B) = [4.3]	Download	254.61	9.72	MIKQKIETSIYRRKIMEQKWWHHSVVYQIYPRSFQDSNQDGIGDLRGIISRLDYLAYLGIDAIWLSPVYESPNDDNGYDISNYQAIMAEFGTMEEMEELIEEAKKRNIRIIMDLVVNHTSDEHPWFIEARKNKENPYRDYYIWRDPVNGKEPNRLRSIFSGSAWQLDEKTGQYFLHLYSKRQPDLNWKNKQVRQEIYQMMNFWIDKGIGGFRMDVIDMIGKEPDKEITSNGPKLHEYLQEMNQATFGDKNLMTVGETWGATTEIAKLYSNPKRNELSMVFQFEHIGLDQQEGKDKWDLKPLSISELKKVLSKWQTSLGDEGWNSLFWNNHDLPRIVSRWGNDDVYRKESAKMFAILLHMMKGTPYIYQGEELGMTNCPIDDIAEAKDIETINMYNERISSGFTKEEILESIKAKGRDNARTPMQWNAREHAGFTTGIPWLRVNPNYKEINAEEALADQDSVFYMYKKLIDLRRKHDIIVWGDYELVEKTPEHVFAYSRIYEDQQWLVICNMSSEKQTFTIPREALRVIVSNYPLKQLPDGKVDLRPYEAFVLEVK
Complex: TRS_B_6(1ZJB) / Model_38(1ZJB/B) = [4.0]	Download	276.44	6.44	MIKQKIETSIYRRKIMEQKWWHHSVVYQIYPRSFQDSNQDGIGDLRGIISRLDYLAYLGIDAIWLSPVYESPNDDNGYDISNYQAIMAEFGTMEEMEELIEEAKKRNIRIIMDLVVNHTSDEHPWFIEARKNKENPYRDYYIWRDPVNGKEPNRLRSIFSGSAWQLDEKTGQYFLHLYSKRQPDLNWKNKQVRQEIYQMMNFWIDKGIGGFRMDVIDMIGKEPDKEITSNGPKLHEYLQEMNQATFGDKNLMTVGETWGATTEIAKLYSNPKRNELSMVFQFEHIGLDQQEGKDKWDLKPLSISELKKVLSKWQTSLGDEGWNSLFWNNHDLPRIVSRWGNDDVYRKESAKMFAILLHMMKGTPYIYQGEELGMTNCPIDDIAEAKDIETINMYNERISSGFTKEEILESIKAKGRDNARTPMQWNAREHAGFTTGIPWLRVNPNYKEINAEEALADQDSVFYMYKKLIDLRRKHDIIVWGDYELVEKTPEHVFAYSRIYEDQQWLVICNMSSEKQTFTIPREALRVIVSNYPLKQLPDGKVDLRPYEAFVLEVK
Complex: NOJ_A_11(3GBE) / Model_68(3GBE/A) = [3.5]	Download	284.58	7.06	MIKQKIETSIYRRKIMEQKWWHHSVVYQIYPRSFQDSNQDGIGDLRGIISRLDYLAYLGIDAIWLSPVYESPNDDNGYDISNYQAIMAEFGTMEEMEELIEEAKKRNIRIIMDLVVNHTSDEHPWFIEARKNKENPYRDYYIWRDPVNGKEPNRLRSIFSGSAWQLDEKTGQYFLHLYSKRQPDLNWKNKQVRQEIYQMMNFWIDKGIGGFRMDVIDMIGKEPDKEITSNGPKLHEYLQEMNQATFGDKNLMTVGETWGATTEIAKLYSNPKRNELSMVFQFEHIGLDQQEGKDKWDLKPLSISELKKVLSKWQTSLGDEGWNSLFWNNHDLPRIVSRWGNDDVYRKESAKMFAILLHMMKGTPYIYQGEELGMTNCPIDDIAEAKDIETINMYNERISSGFTKEEILESIKAKGRDNARTPMQWNAREHAGFTTGIPWLRVNPNYKEINAEEALADQDSVFYMYKKLIDLRRKHDIIVWGDYELVEKTPEHVFAYSRIYEDQQWLVICNMSSEKQTFTIPREALRVIVSNYPLKQLPDGKVDLRPYEAFVLEVK
Consensus [pKd Mean = 4.42]	-	261 (s=20)	10 (s=4)	MIKQKIETSIYRRKIMEQKWWHHSVVYQIYPRSFQDSNQDGIGDLRGIISRLDYLAYLGIDAIWLSPVYESPNDDNGYDISNYQAIMAEFGTMEEMEELIEEAKKRNIRIIMDLVVNHTSDEHPWFIEARKNKENPYRDYYIWRDPVNGKEPNRLRSIFSGSAWQLDEKTGQYFLHLYSKRQPDLNWKNKQVRQEIYQMMNFWIDKGIGGFRMDVIDMIGKEPDKEITSNGPKLHEYLQEMNQATFGDKNLMTVGETWGATTEIAKLYSNPKRNELSMVFQFEHIGLDQQEGKDKWDLKPLSISELKKVLSKWQTSLGDEGWNSLFWNNHDLPRIVSRWGNDDVYRKESAKMFAILLHMMKGTPYIYQGEELGMTNCPIDDIAEAKDIETINMYNERISSGFTKEEILESIKAKGRDNARTPMQWNAREHAGFTTGIPWLRVNPNYKEINAEEALADQDSVFYMYKKLIDLRRKHDIIVWGDYELVEKTPEHVFAYSRIYEDQQWLVICNMSSEKQTFTIPREALRVIVSNYPLKQLPDGKVDLRPYEAFVLEVK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
GLN	28	NE2	10	6	8[O], 2[C],
GLN	28	CD	3	6	3[O],
GLN	28	OE1	2	6	2[O],
TYR	30	CZ	5	6	5[O],
TYR	30	CE1	12	6	4[C], 8[O],
TYR	30	CD1	5	6	5[O],
TRP	64	CZ2	18	6	9[C], 9[O],
TRP	64	CZ3	4	6	4[O],
TRP	64	NE1	2	6	2[O],
TRP	64	CE2	6	6	4[O], 2[C],
SER	66	OG	7	6	4[O], 3[C],
PRO	67	CD	27	6	1[N], 13[C], 13[O],
PRO	67	CG	37	6	17[O], 19[C], 1[N],
ASP	75	CG	66	6	34[C], 3[N], 29[O],
ASP	75	OD2	73	6	40[C], 3[N], 30[O],
ASP	75	OD1	69	6	30[O], 36[C], 3[N],
TYR	78	CZ	68	6	28[O], 3[N], 37[C],
TYR	78	CD2	68	6	29[O], 36[C], 3[N],
TYR	78	CE1	68	6	3[N], 37[C], 28[O],
TYR	78	CD1	69	6	29[O], 3[N], 37[C],
TYR	78	CE2	67	6	36[C], 3[N], 28[O],
TYR	78	CG	69	6	3[N], 37[C], 29[O],
ASP	79	OD1	7	6	1[C], 6[O],
ASP	79	CG	2	6	2[O],
ILE	80	CD1	1	6	1[O],
ILE	80	CG1	1	6	1[O],
ASP	113	CG	28	6	13[O], 2[N], 13[C],
ASP	113	OD2	33	6	13[O], 2[N], 18[C],
ASP	113	OD1	36	6	2[N], 19[C], 15[O],
VAL	115	CG2	50	6	15[O], 3[N], 32[C],
VAL	115	CG1	54	6	17[O], 3[N], 34[C],
ASN	117	OD1	3	6	2[O], 1[C],
ASN	117	ND2	18	6	10[C], 2[N], 6[O],
ASN	117	CG	13	6	6[O], 7[C],
HIS	118	NE2	60	6	3[N], 36[C], 21[O],
HIS	118	CD2	41	6	23[C], 3[N], 15[O],
HIS	118	ND1	42	6	3[N], 25[C], 14[O],
HIS	118	CG	29	6	3[N], 17[C], 9[O],
HIS	118	CE1	59	6	3[N], 37[C], 19[O],
ILE	158	CG2	59	6	23[O], 2[N], 34[C],
ILE	158	CD1	48	6	19[O], 28[C], 1[N],
ILE	158	CG1	48	6	2[N], 28[C], 18[O],
PHE	159	CE1	75	6	30[O], 42[C], 3[N],
PHE	159	CD1	50	6	31[C], 1[N], 18[O],
PHE	159	CZ	76	6	31[O], 42[C], 3[N],
PHE	159	CD2	43	6	27[C], 16[O],
PHE	159	CG	32	6	11[O], 21[C],
PHE	159	CE2	67	6	25[O], 3[N], 39[C],
TYR	178	CG	63	6	40[C], 3[N], 20[O],
TYR	178	CE2	81	6	33[O], 45[C], 3[N],
TYR	178	CE1	64	6	39[C], 3[N], 22[O],
TYR	178	CZ	77	6	31[O], 3[N], 43[C],
TYR	178	CD1	61	6	19[O], 39[C], 3[N],
TYR	178	CD2	77	6	3[N], 43[C], 31[O],
SER	179	OG	7	6	5[C], 2[O],
GLN	182	CD	40	6	15[O], 3[N], 22[C],
GLN	182	OE1	44	6	24[C], 3[N], 17[O],
GLN	182	CG	31	6	13[O], 18[C],
GLN	182	NE2	56	6	21[O], 3[N], 32[C],
ARG	212	CG	4	6	4[O],
ARG	212	CZ	52	6	19[O], 3[N], 30[C],
ARG	212	NE	29	6	13[C], 2[N], 14[O],
ARG	212	CD	15	6	5[O], 8[C], 2[N],
ASP	214	CG	72	6	30[O], 3[N], 39[C],
ASP	214	OD1	72	6	39[C], 3[N], 30[O],
ASP	214	OD2	72	6	30[O], 39[C], 3[N],
VAL	215	CG1	73	6	27[O], 43[C], 3[N],
VAL	215	CG2	58	6	20[O], 3[N], 35[C],
ASP	217	OD2	2	6	1[C], 1[O],
ASP	217	OD1	5	6	3[C], 2[O],
ASP	217	CG	1	6	1[O],
MET	218	CG	6	6	2[O], 4[C],
MET	218	SD	29	6	10[O], 1[N], 18[C],
MET	218	CE	21	6	14[C], 1[N], 6[O],
THR	228	CG2	1	6	1[O],
THR	228	OG1	5	6	2[O], 3[C],
SER	229	OG	7	6	5[C], 2[O],
GLU	256	CD	71	6	3[N], 42[C], 26[O],
GLU	256	OE2	77	6	30[O], 3[N], 44[C],
GLU	256	CG	46	6	14[O], 3[N], 29[C],
GLU	256	OE1	72	6	28[O], 3[N], 41[C],
TRP	258	CZ3	49	6	19[O], 28[C], 2[N],
TRP	258	CG	43	6	27[C], 2[N], 14[O],
TRP	258	CE3	50	6	29[C], 3[N], 18[O],
TRP	258	CD2	49	6	15[O], 31[C], 3[N],
TRP	258	CE2	43	6	16[O], 26[C], 1[N],
TRP	258	CZ2	40	6	1[N], 24[C], 15[O],
TRP	258	CD1	40	6	16[O], 23[C], 1[N],
TRP	258	NE1	39	6	15[O], 23[C], 1[N],
PHE	280	CD1	1	6	1[O],
PHE	280	CE2	1	6	1[O],
PHE	280	CD2	1	6	1[O],
PHE	280	CE1	1	6	1[O],
PHE	282	CD2	17	6	8[C], 9[O],
PHE	282	CD1	12	6	6[C], 6[O],
PHE	282	CE2	30	6	12[O], 1[N], 17[C],
PHE	282	CE1	24	6	1[N], 12[C], 11[O],
PHE	282	CZ	33	6	20[C], 2[N], 11[O],
PHE	282	CG	12	6	5[O], 7[C],
ILE	285	CG2	1	6	1[O],
ASP	288	OD2	1	6	1[O],
GLN	289	OE1	3	6	1[C], 2[O],
GLN	289	NE2	8	6	5[O], 3[C],
GLN	289	CD	2	6	1[O], 1[C],
GLN	289	CG	1	6	1[O],
ASP	294	OD2	3	6	1[C], 2[O],
ASP	294	CG	4	6	2[C], 2[O],
ASP	294	OD1	5	6	2[C], 3[O],
LYS	295	CD	15	6	8[C], 7[O],
LYS	295	CG	10	6	5[O], 5[C],
LYS	295	NZ	17	6	9[C], 8[O],
LYS	295	CE	15	6	8[C], 7[O],
TRP	296	CE2	2	6	2[O],
TRP	296	CZ2	3	6	1[C], 2[O],
TRP	296	NE1	1	6	1[O],
ASN	329	CG	18	6	11[O], 7[C],
ASN	329	OD1	25	6	11[C], 14[O],
ASN	329	ND2	22	6	10[C], 12[O],
HIS	330	CG	40	6	20[C], 1[N], 19[O],
HIS	330	CE1	60	6	23[O], 3[N], 34[C],
HIS	330	ND1	42	6	20[O], 21[C], 1[N],
HIS	330	NE2	74	6	3[N], 40[C], 31[O],
HIS	330	CD2	62	6	25[O], 34[C], 3[N],
ASP	331	CG	77	6	42[C], 3[N], 32[O],
ASP	331	OD2	79	6	3[N], 43[C], 33[O],
ASP	331	OD1	77	6	42[C], 3[N], 32[O],
LEU	332	CD1	2	6	1[O], 1[C],
LEU	332	CD2	8	6	4[O], 4[C],
LEU	332	CG	6	6	3[O], 3[C],
ASP	387	OD2	17	6	13[O], 4[C],
ASP	387	CG	10	6	10[O],
ASP	387	OD1	20	6	13[O], 7[C],
ILE	388	CD1	2	6	1[C], 1[O],
ILE	388	CG2	16	6	8[O], 8[C],
ILE	388	CG1	1	6	1[O],
GLU	389	OE1	21	6	12[O], 9[C],
GLU	389	CG	16	6	10[O], 6[C],
GLU	389	OE2	34	6	16[O], 18[C],
GLU	389	CD	23	6	12[O], 11[C],
ARG	416	CG	32	6	15[C], 17[O],
ARG	416	CZ	77	6	3[N], 42[C], 32[O],
ARG	416	NE	64	6	24[O], 39[C], 1[N],
ARG	416	CD	59	6	33[C], 1[N], 25[O],
ARG	420	CZ	34	6	18[O], 1[N], 15[C],
ARG	420	CD	4	6	4[O],
ARG	420	NE	17	6	5[C], 12[O],
Total = 146


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