Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C3_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 C3_S1
Complex: C5P_I_9(2H92) / Model_109(2H92/C) = [8.9]	Download	545.15	-2.80	MKTIQIAIDGPASSGKSTVAKIIAKDFGFTYLDTGAMYRAATYMALKNQLGVEEVEALLALLDQHPISFGRSETGDQLVFVGDVDITHPIRENEVTNHVSAIAAIPEVREKLVSLQQEIAQQGGIVMDGRDIGTVVLPQAELKIFLVASVDERAERRYKENIAKGIETDLETLKKEIAARDYKDSHRETSPLKQAEDAVYLDTTGLNIQEVVEKIKAEAEKRM
Complex: C_E_5(1KDP) / Model_9(1KDP/A) = [7.7]	Download	-	-	MKTIQIAIDGPASSGKSTVAKIIAKDFGFTYLDTGAMYRAATYMALKNQLGVEEVEALLALLDQHPISFGRSETGDQLVFVGDVDITHPIRENEVTNHVSAIAAIPEVREKLVSLQQEIAQQGGIVMDGRDIGTVVLPQAELKIFLVASVDERAERRYKENIAKGIETDLETLKKEIAARDYKDSHRETSPLKQAEDAVYLDTTGLNIQEVVEKIKAEAEKRM
Complex: DOC_F_6(1KDT) / Model_11(1KDT/A) = [6.0]	Download	597.87	-3.40	MKTIQIAIDGPASSGKSTVAKIIAKDFGFTYLDTGAMYRAATYMALKNQLGVEEVEALLALLDQHPISFGRSETGDQLVFVGDVDITHPIRENEVTNHVSAIAAIPEVREKLVSLQQEIAQQGGIVMDGRDIGTVVLPQAELKIFLVASVDERAERRYKENIAKGIETDLETLKKEIAARDYKDSHRETSPLKQAEDAVYLDTTGLNIQEVVEKIKAEAEKRM
Complex: CDP_D_4(2CMK) / Model_7(2CMK/A) = [5.5]	Download	801.62	-4.15	MKTIQIAIDGPASSGKSTVAKIIAKDFGFTYLDTGAMYRAATYMALKNQLGVEEVEALLALLDQHPISFGRSETGDQLVFVGDVDITHPIRENEVTNHVSAIAAIPEVREKLVSLQQEIAQQGGIVMDGRDIGTVVLPQAELKIFLVASVDERAERRYKENIAKGIETDLETLKKEIAARDYKDSHRETSPLKQAEDAVYLDTTGLNIQEVVEKIKAEAEKRM
Complex: CAR_F_6(1KDR) / Model_10(1KDR/A) = [5.4]	Download	649.97	1.96	MKTIQIAIDGPASSGKSTVAKIIAKDFGFTYLDTGAMYRAATYMALKNQLGVEEVEALLALLDQHPISFGRSETGDQLVFVGDVDITHPIRENEVTNHVSAIAAIPEVREKLVSLQQEIAQQGGIVMDGRDIGTVVLPQAELKIFLVASVDERAERRYKENIAKGIETDLETLKKEIAARDYKDSHRETSPLKQAEDAVYLDTTGLNIQEVVEKIKAEAEKRM
Consensus [pKd Mean = 6.70]	-	648 (s=95)	-2 (s=2)	MKTIQIAIDGPASSGKSTVAKIIAKDFGFTYLDTGAMYRAATYMALKNQLGVEEVEALLALLDQHPISFGRSETGDQLVFVGDVDITHPIRENEVTNHVSAIAAIPEVREKLVSLQQEIAQQGGIVMDGRDIGTVVLPQAELKIFLVASVDERAERRYKENIAKGIETDLETLKKEIAARDYKDSHRETSPLKQAEDAVYLDTTGLNIQEVVEKIKAEAEKRM

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASP	9	CG	18	6	9[C], 9[N],
ASP	9	OD1	24	6	11[N], 13[C],
ASP	9	OD2	12	6	5[C], 7[N],
SER	13	OG	7	6	6[O], 1[P],
SER	14	OG	4	6	4[O],
LYS	16	CD	22	6	1[N], 6[C], 4[P], 11[O],
LYS	16	CG	10	6	2[P], 8[O],
LYS	16	CE	66	6	7[P], 9[N], 23[C], 27[O],
LYS	16	NZ	70	6	29[O], 29[C], 5[N], 7[P],
SER	17	OG	16	6	12[O], 4[P],
LEU	32	CG	2	6	2[N],
LEU	32	CD2	3	6	3[N],
LEU	32	CD1	2	6	2[N],
ASP	33	OD1	36	6	6[P], 1[N], 5[C], 24[O],
ASP	33	OD2	58	6	6[P], 6[N], 21[C], 25[O],
ASP	33	CG	36	6	21[O], 9[C], 6[P],
THR	34	CG2	70	6	18[O], 2[P], 17[N], 33[C],
THR	34	OG1	60	6	18[N], 29[C], 2[P], 11[O],
MET	37	SD	4	6	1[C], 3[N],
MET	37	CG	1	6	1[C],
TYR	38	CZ	88	6	19[O], 18[N], 51[C],
TYR	38	CE2	89	6	20[O], 18[N], 51[C],
TYR	38	CE1	97	6	23[O], 18[N], 54[C], 2[P],
TYR	38	CD1	115	6	37[O], 54[C], 18[N], 6[P],
TYR	38	CD2	97	6	18[N], 54[C], 25[O],
TYR	38	CG	112	6	6[P], 54[C], 18[N], 34[O],
ARG	39	CD	80	6	38[O], 34[C], 1[N], 7[P],
ARG	39	CZ	75	6	38[O], 7[P], 30[C],
ARG	39	NE	90	6	38[O], 6[N], 39[C], 7[P],
ARG	39	CG	89	6	38[C], 6[N], 7[P], 38[O],
THR	42	OG1	25	6	16[C], 9[O],
ILE	90	CG1	4	6	4[O],
ILE	90	CD1	6	6	5[O], 1[P],
ARG	91	CG	4	6	4[O],
ARG	91	CZ	32	6	3[C], 6[P], 23[O],
ARG	91	NE	21	6	6[P], 15[O],
ARG	91	CD	16	6	5[P], 11[O],
ASN	93	OD1	1	6	1[O],
VAL	95	CG1	4	6	4[C],
THR	96	OG1	50	6	6[P], 16[C], 28[O],
THR	96	CG2	66	6	35[O], 25[C], 6[P],
VAL	99	CG2	94	6	38[O], 7[P], 42[C], 7[N],
VAL	99	CG1	102	6	7[P], 45[C], 9[N], 41[O],
SER	100	OG	57	6	3[N], 32[C], 22[O],
ILE	102	CG1	1	6	1[O],
ILE	102	CG2	20	6	6[O], 12[C], 2[N],
VAL	108	CG1	1	6	1[O],
ARG	109	CD	36	6	15[C], 15[N], 6[O],
ARG	109	NE	56	6	18[N], 30[C], 8[O],
ARG	109	CZ	70	6	15[O], 37[C], 18[N],
ARG	109	CG	27	6	10[N], 11[C], 6[O],
LEU	112	CG	7	6	3[N], 3[C], 1[O],
LEU	112	CD1	16	6	7[C], 6[N], 3[O],
VAL	113	CG2	3	6	1[C], 2[N],
GLN	116	CG	10	6	5[C], 5[N],
GLN	116	OE1	42	6	4[O], 16[N], 22[C],
GLN	116	CD	27	6	15[C], 12[N],
GLN	116	NE2	27	6	1[O], 14[C], 12[N],
MET	127	CG	2	6	1[N], 1[C],
MET	127	SD	1	6	1[N],
MET	127	CE	4	6	4[N],
ASP	128	OD2	39	6	2[N], 11[C], 6[P], 20[O],
ASP	128	OD1	44	6	20[O], 6[P], 14[C], 4[N],
ASP	128	CG	46	6	6[N], 17[C], 6[P], 17[O],
ARG	130	CG	124	6	45[O], 7[P], 18[N], 54[C],
ARG	130	CD	124	6	45[O], 7[P], 54[C], 18[N],
ARG	130	NE	126	6	47[O], 7[P], 54[C], 18[N],
ARG	130	CZ	126	6	18[N], 54[C], 7[P], 47[O],
ASP	131	CG	50	6	7[O], 18[N], 25[C],
ASP	131	OD1	56	6	18[N], 31[C], 7[O],
ASP	131	OD2	45	6	6[O], 22[C], 17[N],
ILE	132	CG2	10	6	3[C], 7[N],
ILE	132	CG1	24	6	11[N], 13[C],
ILE	132	CD1	25	6	14[C], 11[N],
VAL	135	CG2	3	6	2[N], 1[C],
VAL	136	CG2	18	6	7[C], 11[N],
VAL	136	CG1	6	6	5[N], 1[C],
ARG	157	CZ	8	6	6[O], 1[P], 1[C],
ARG	157	CD	1	6	1[O],
ARG	157	NE	5	6	1[P], 4[O],
ARG	180	NE	53	6	4[P], 2[N], 22[C], 25[O],
ARG	180	CD	56	6	24[C], 6[P], 26[O],
ARG	180	CZ	54	6	2[N], 20[C], 5[P], 27[O],
ARG	180	CG	39	6	18[O], 1[P], 20[C],
ASP	181	OD1	9	6	4[C], 5[O],
ASP	181	CG	2	6	2[O],
LYS	183	CG	4	6	3[O], 1[C],
LYS	183	CD	7	6	5[O], 2[C],
ASP	184	CG	86	6	3[P], 11[N], 44[C], 28[O],
ASP	184	OD1	80	6	9[N], 41[C], 2[P], 28[O],
ASP	184	OD2	99	6	12[N], 47[C], 5[P], 35[O],
ARG	187	CD	38	6	11[O], 10[N], 17[C],
ARG	187	CZ	79	6	19[O], 16[N], 44[C],
ARG	187	CG	12	6	9[O], 3[C],
ARG	187	NE	52	6	13[O], 12[N], 27[C],
THR	189	OG1	1	6	1[O],
SER	190	OG	16	6	5[O], 7[N], 4[C],
LEU	192	CG	2	6	2[O],
LEU	192	CD1	18	6	7[C], 8[N], 3[O],
LEU	192	CD2	4	6	1[C], 3[O],
Total = 100


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