Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_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 C2_S1
Complex: W87_B_(3W87) / Model_42(3W87/B) = [7.2]	Download	1235.49	17.64	MTTQELDELAHSEAGAFITKSCTINERKGNPEPRYFDVPLGSINSMGLPNLGFSYYLEYALAYEKVQENQNQPLFFSIAGMSVQENLEMLEKIEKSGFNGITELNLSCPNVPGKPQLAYDFEATYETLKEVFSIFSKPLGIKLPPYFDFAHFDQMADILNQFPLTYVNAINSVGNGLYIDTEQEAVVIKPKEGFGGIGGEYIKPTALANVRAFYTRLKPEIQIIGTGGIRTGQDAFEHLLCGASMLQIGTELHKEGPEIFSRIIKELTQIMSEKGYTSIDEFKGKLRTIS
Complex: W7Q_B_17(3W7Q) / Model_59(3W7Q/B) = [7.0]	Download	1395.27	12.78	MTTQELDELAHSEAGAFITKSCTINERKGNPEPRYFDVPLGSINSMGLPNLGFSYYLEYALAYEKVQENQNQPLFFSIAGMSVQENLEMLEKIEKSGFNGITELNLSCPNVPGKPQLAYDFEATYETLKEVFSIFSKPLGIKLPPYFDFAHFDQMADILNQFPLTYVNAINSVGNGLYIDTEQEAVVIKPKEGFGGIGGEYIKPTALANVRAFYTRLKPEIQIIGTGGIRTGQDAFEHLLCGASMLQIGTELHKEGPEIFSRIIKELTQIMSEKGYTSIDEFKGKLRTIS
Complex: W7F_B_17(3W7E) / Model_81(3W7E/B) = [6.7]	Download	1102.76	12.05	MTTQELDELAHSEAGAFITKSCTINERKGNPEPRYFDVPLGSINSMGLPNLGFSYYLEYALAYEKVQENQNQPLFFSIAGMSVQENLEMLEKIEKSGFNGITELNLSCPNVPGKPQLAYDFEATYETLKEVFSIFSKPLGIKLPPYFDFAHFDQMADILNQFPLTYVNAINSVGNGLYIDTEQEAVVIKPKEGFGGIGGEYIKPTALANVRAFYTRLKPEIQIIGTGGIRTGQDAFEHLLCGASMLQIGTELHKEGPEIFSRIIKELTQIMSEKGYTSIDEFKGKLRTIS
Complex: W88_B_(3W88) / Model_41(3W88/B) = [6.7]	Download	1136.72	12.79	MTTQELDELAHSEAGAFITKSCTINERKGNPEPRYFDVPLGSINSMGLPNLGFSYYLEYALAYEKVQENQNQPLFFSIAGMSVQENLEMLEKIEKSGFNGITELNLSCPNVPGKPQLAYDFEATYETLKEVFSIFSKPLGIKLPPYFDFAHFDQMADILNQFPLTYVNAINSVGNGLYIDTEQEAVVIKPKEGFGGIGGEYIKPTALANVRAFYTRLKPEIQIIGTGGIRTGQDAFEHLLCGASMLQIGTELHKEGPEIFSRIIKELTQIMSEKGYTSIDEFKGKLRTIS
Complex: W86_B_(3W86) / Model_51(3W86/B) = [6.1]	Download	1046.60	13.82	MTTQELDELAHSEAGAFITKSCTINERKGNPEPRYFDVPLGSINSMGLPNLGFSYYLEYALAYEKVQENQNQPLFFSIAGMSVQENLEMLEKIEKSGFNGITELNLSCPNVPGKPQLAYDFEATYETLKEVFSIFSKPLGIKLPPYFDFAHFDQMADILNQFPLTYVNAINSVGNGLYIDTEQEAVVIKPKEGFGGIGGEYIKPTALANVRAFYTRLKPEIQIIGTGGIRTGQDAFEHLLCGASMLQIGTELHKEGPEIFSRIIKELTQIMSEKGYTSIDEFKGKLRTIS
Consensus [pKd Mean = 6.74]	-	1183 (s=122)	13 (s=2)	MTTQELDELAHSEAGAFITKSCTINERKGNPEPRYFDVPLGSINSMGLPNLGFSYYLEYALAYEKVQENQNQPLFFSIAGMSVQENLEMLEKIEKSGFNGITELNLSCPNVPGKPQLAYDFEATYETLKEVFSIFSKPLGIKLPPYFDFAHFDQMADILNQFPLTYVNAINSVGNGLYIDTEQEAVVIKPKEGFGGIGGEYIKPTALANVRAFYTRLKPEIQIIGTGGIRTGQDAFEHLLCGASMLQIGTELHKEGPEIFSRIIKELTQIMSEKGYTSIDEFKGKLRTIS

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LYS	20	CG	37	10	8[O], 29[C],
LYS	20	NZ	150	10	97[C], 35[O], 18[N],
LYS	20	CD	89	10	9[N], 26[O], 54[C],
LYS	20	CE	128	10	18[N], 84[C], 26[O],
SER	21	OG	119	10	17[O], 84[C], 18[N],
CYS	22	SG	3	10	2[C], 1[O],
THR	23	CG2	39	10	38[C], 1[O],
THR	23	OG1	9	10	8[C], 1[O],
ARG	27	CZ	83	10	1[N], 67[C], 15[O],
ARG	27	NE	84	10	1[N], 16[O], 67[C],
ARG	27	CD	49	10	5[O], 44[C],
ARG	27	CG	23	10	21[C], 2[O],
ASN	30	CG	94	10	1[N], 65[C], 28[O],
ASN	30	ND2	111	10	29[O], 81[C], 1[N],
ASN	30	OD1	81	10	22[O], 58[C], 1[N],
PRO	31	CD	13	10	5[O], 8[C],
PRO	31	CG	1	10	1[C],
ARG	34	NE	1	10	1[O],
ARG	34	CD	12	10	12[O],
ARG	34	CZ	1	10	1[O],
ARG	34	CG	8	10	8[O],
TYR	35	CD1	1	10	1[O],
SER	42	OG	9	10	9[O],
ASN	44	ND2	118	10	18[N], 64[C], 36[O],
ASN	44	OD1	164	10	19[N], 105[C], 40[O],
ASN	44	CG	125	10	18[N], 36[O], 71[C],
SER	45	OG	116	10	10[N], 29[O], 77[C],
MET	46	SD	64	10	9[N], 25[O], 30[C],
MET	46	CG	122	10	18[N], 76[C], 28[O],
MET	46	CE	42	10	9[N], 16[O], 17[C],
LEU	48	CD2	158	10	1[N], 126[C], 31[O],
LEU	48	CD1	164	10	120[C], 27[O], 17[N],
LEU	48	CG	163	10	126[C], 28[O], 9[N],
PRO	49	CD	125	10	19[O], 96[C], 10[N],
PRO	49	CG	43	10	16[O], 27[C],
ASN	50	ND2	18	10	10[C], 8[O],
ASN	50	CG	6	10	1[O], 5[C],
ASN	50	OD1	5	10	1[O], 4[C],
TYR	56	CE2	1	10	1[C],
SER	77	OG	34	10	24[C], 10[O],
MET	81	SD	58	10	1[N], 5[O], 52[C],
MET	81	CG	51	10	4[O], 47[C],
MET	81	CE	65	10	1[N], 8[O], 56[C],
GLU	85	OE2	2	10	2[C],
GLU	85	OE1	3	10	3[C],
GLU	85	CD	1	10	1[C],
ASN	86	OD1	2	10	2[C],
ASN	86	ND2	1	10	1[C],
MET	89	SD	1	10	1[C],
MET	89	CE	2	10	2[C],
ASN	105	OD1	112	10	18[N], 81[C], 13[O],
ASN	105	ND2	159	10	18[N], 36[O], 105[C],
ASN	105	CG	114	10	85[C], 11[O], 18[N],
SER	107	OG	110	10	14[N], 76[C], 20[O],
CYS	108	SG	73	10	8[O], 63[C], 2[N],
PRO	109	CD	144	10	116[C], 25[O], 3[N],
PRO	109	CG	124	10	101[C], 20[O], 3[N],
ASN	110	ND2	11	10	3[O], 6[C], 2[N],
ASN	110	OD1	10	10	2[N], 5[C], 3[O],
ASN	110	CG	12	10	2[N], 6[C], 4[O],
VAL	111	CG1	2	10	2[C],
VAL	111	CG2	12	10	9[C], 3[O],
PRO	112	CD	3	10	1[O], 2[C],
PRO	112	CG	8	10	1[O], 7[C],
GLN	116	CD	19	10	7[O], 12[C],
GLN	116	CG	11	10	7[C], 4[O],
GLN	116	OE1	20	10	8[O], 12[C],
GLN	116	NE2	31	10	1[N], 18[C], 12[O],
TYR	119	CD2	3	10	1[O], 2[C],
TYR	119	CE2	4	10	2[C], 2[O],
TYR	119	CE1	3	10	2[C], 1[O],
TYR	119	CG	1	10	1[O],
TYR	119	CZ	4	10	2[C], 2[O],
TYR	119	CD1	1	10	1[O],
LYS	142	CE	46	10	18[O], 19[C], 9[N],
LYS	142	CG	28	10	10[C], 9[O], 9[N],
LYS	142	CD	27	10	9[O], 9[C], 9[N],
LYS	142	NZ	63	10	14[N], 18[O], 31[C],
PRO	144	CG	5	10	2[O], 3[C],
PRO	144	CD	4	10	1[O], 3[C],
PRO	145	CD	5	10	3[C], 2[O],
PRO	145	CG	4	10	2[C], 2[O],
PHE	147	CZ	1	10	1[O],
PHE	147	CE2	1	10	1[O],
ILE	170	CD1	2	10	1[C], 1[O],
ILE	170	CG2	1	10	1[O],
ILE	170	CG1	2	10	1[O], 1[C],
ASN	171	CG	117	10	18[N], 77[C], 22[O],
ASN	171	OD1	135	10	80[C], 37[O], 18[N],
ASN	171	ND2	124	10	18[N], 84[C], 22[O],
SER	172	OG	122	10	18[N], 30[O], 74[C],
VAL	173	CG2	3	10	1[C], 2[O],
VAL	173	CG1	3	10	1[C], 2[O],
ASN	175	OD1	18	10	5[O], 13[C],
ASN	175	ND2	14	10	9[C], 5[O],
ASN	175	CG	13	10	5[O], 8[C],
PRO	190	CD	6	10	2[O], 4[C],
PRO	190	CG	20	10	1[N], 7[O], 12[C],
LYS	191	NZ	66	10	1[N], 16[O], 49[C],
LYS	191	CD	67	10	1[N], 49[C], 17[O],
LYS	191	CG	49	10	1[N], 11[O], 37[C],
LYS	191	CE	51	10	37[C], 13[O], 1[N],
ILE	197	CG1	1	10	1[O],
HIS	253	CE1	3	10	3[O],
Total = 104


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