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_G_7(2H92) / Model_2(2H92/A) = [8.4]	Download	508.61	-4.85	MTQISIAIDGPASSGKSTVAKILAKELNYIYTDTGAMYRAVTYLAITNNVSFSDEEGLVSLIKKYPISFSQQEDGQHVFIASKDVTLEIRQPDVTKAVSEVSAHGKVREELVAVQRKIGERGGVVMDGRDIGTAVLPNAEVKIFLVASVSERAERRFKENQEKGIPTDLETLTKEIQERDHYDSTRDVSPLKQAEDAVRIDTTGKSIPEVVAAIKAVVLKKGYLLF
Complex: C_E_5(1KDP) / Model_9(1KDP/A) = [7.6]	Download	-	-	MTQISIAIDGPASSGKSTVAKILAKELNYIYTDTGAMYRAVTYLAITNNVSFSDEEGLVSLIKKYPISFSQQEDGQHVFIASKDVTLEIRQPDVTKAVSEVSAHGKVREELVAVQRKIGERGGVVMDGRDIGTAVLPNAEVKIFLVASVSERAERRFKENQEKGIPTDLETLTKEIQERDHYDSTRDVSPLKQAEDAVRIDTTGKSIPEVVAAIKAVVLKKGYLLF
Complex: DOC_F_6(1KDT) / Model_11(1KDT/A) = [6.2]	Download	563.58	-2.52	MTQISIAIDGPASSGKSTVAKILAKELNYIYTDTGAMYRAVTYLAITNNVSFSDEEGLVSLIKKYPISFSQQEDGQHVFIASKDVTLEIRQPDVTKAVSEVSAHGKVREELVAVQRKIGERGGVVMDGRDIGTAVLPNAEVKIFLVASVSERAERRFKENQEKGIPTDLETLTKEIQERDHYDSTRDVSPLKQAEDAVRIDTTGKSIPEVVAAIKAVVLKKGYLLF
Complex: CDP_D_4(2CMK) / Model_7(2CMK/A) = [5.7]	Download	862.03	-2.52	MTQISIAIDGPASSGKSTVAKILAKELNYIYTDTGAMYRAVTYLAITNNVSFSDEEGLVSLIKKYPISFSQQEDGQHVFIASKDVTLEIRQPDVTKAVSEVSAHGKVREELVAVQRKIGERGGVVMDGRDIGTAVLPNAEVKIFLVASVSERAERRFKENQEKGIPTDLETLTKEIQERDHYDSTRDVSPLKQAEDAVRIDTTGKSIPEVVAAIKAVVLKKGYLLF
Complex: CAR_F_6(1KDR) / Model_10(1KDR/A) = [5.3]	Download	623.13	-0.04	MTQISIAIDGPASSGKSTVAKILAKELNYIYTDTGAMYRAVTYLAITNNVSFSDEEGLVSLIKKYPISFSQQEDGQHVFIASKDVTLEIRQPDVTKAVSEVSAHGKVREELVAVQRKIGERGGVVMDGRDIGTAVLPNAEVKIFLVASVSERAERRFKENQEKGIPTDLETLTKEIQERDHYDSTRDVSPLKQAEDAVRIDTTGKSIPEVVAAIKAVVLKKGYLLF
Consensus [pKd Mean = 6.64]	-	639 (s=134)	-2 (s=1)	MTQISIAIDGPASSGKSTVAKILAKELNYIYTDTGAMYRAVTYLAITNNVSFSDEEGLVSLIKKYPISFSQQEDGQHVFIASKDVTLEIRQPDVTKAVSEVSAHGKVREELVAVQRKIGERGGVVMDGRDIGTAVLPNAEVKIFLVASVSERAERRFKENQEKGIPTDLETLTKEIQERDHYDSTRDVSPLKQAEDAVRIDTTGKSIPEVVAAIKAVVLKKGYLLF

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASP	9	OD1	24	6	13[C], 11[N],
ASP	9	OD2	12	6	5[C], 7[N],
ASP	9	CG	17	6	9[N], 8[C],
SER	13	OG	7	6	1[P], 6[O],
SER	14	OG	3	6	3[O],
LYS	16	CE	63	6	22[C], 25[O], 7[P], 9[N],
LYS	16	NZ	68	6	28[C], 5[N], 7[P], 28[O],
LYS	16	CD	20	6	5[C], 10[O], 4[P], 1[N],
LYS	16	CG	8	6	6[O], 2[P],
SER	17	OG	17	6	4[P], 13[O],
ASP	33	OD1	35	6	24[O], 6[P], 1[N], 4[C],
ASP	33	OD2	58	6	21[C], 6[N], 6[P], 25[O],
ASP	33	CG	36	6	6[P], 21[O], 9[C],
THR	34	OG1	61	6	30[C], 11[O], 2[P], 18[N],
THR	34	CG2	70	6	18[O], 17[N], 2[P], 33[C],
MET	37	CG	1	6	1[C],
MET	37	SD	1	6	1[N],
TYR	38	CD1	115	6	54[C], 18[N], 6[P], 37[O],
TYR	38	CE2	90	6	52[C], 20[O], 18[N],
TYR	38	CG	113	6	54[C], 18[N], 6[P], 35[O],
TYR	38	CE1	97	6	54[C], 23[O], 18[N], 2[P],
TYR	38	CD2	97	6	25[O], 18[N], 54[C],
TYR	38	CZ	89	6	52[C], 19[O], 18[N],
ARG	39	CG	89	6	6[N], 7[P], 38[O], 38[C],
ARG	39	CD	80	6	34[C], 38[O], 7[P], 1[N],
ARG	39	NE	90	6	39[C], 6[N], 7[P], 38[O],
ARG	39	CZ	75	6	30[C], 7[P], 38[O],
THR	42	OG1	23	6	15[C], 8[O],
THR	42	CG2	5	6	2[O], 3[C],
ILE	89	CD1	6	6	5[O], 1[P],
ILE	89	CG1	4	6	4[O],
ARG	90	CZ	34	6	24[O], 6[P], 4[C],
ARG	90	CD	16	6	11[O], 5[P],
ARG	90	NE	20	6	6[P], 14[O],
ARG	90	CG	4	6	4[O],
VAL	94	CG1	5	6	5[C],
THR	95	OG1	50	6	16[C], 6[P], 28[O],
THR	95	CG2	65	6	25[C], 6[P], 34[O],
VAL	98	CG1	103	6	45[C], 9[N], 7[P], 42[O],
VAL	98	CG2	93	6	42[C], 38[O], 7[P], 6[N],
SER	99	OG	57	6	32[C], 22[O], 3[N],
VAL	101	CG1	5	6	1[C], 4[O],
VAL	101	CG2	7	6	4[C], 2[O], 1[N],
SER	102	OG	97	6	54[C], 1[P], 15[N], 27[O],
VAL	107	CG1	1	6	1[O],
ARG	108	CG	26	6	10[C], 10[N], 6[O],
ARG	108	CD	35	6	15[C], 6[O], 14[N],
ARG	108	CZ	71	6	38[C], 18[N], 15[O],
ARG	108	NE	56	6	30[C], 8[O], 18[N],
LEU	111	CD1	16	6	7[C], 3[O], 6[N],
LEU	111	CG	3	6	2[C], 1[N],
VAL	112	CG2	3	6	2[N], 1[C],
GLN	115	NE2	27	6	14[C], 1[O], 12[N],
GLN	115	CD	27	6	12[N], 15[C],
GLN	115	CG	10	6	5[C], 5[N],
GLN	115	OE1	42	6	4[O], 16[N], 22[C],
MET	126	CG	3	6	2[N], 1[C],
MET	126	CE	2	6	2[N],
MET	126	SD	3	6	2[N], 1[C],
ASP	127	OD1	48	6	5[N], 6[P], 22[O], 15[C],
ASP	127	CG	46	6	17[C], 17[O], 6[P], 6[N],
ASP	127	OD2	38	6	2[N], 6[P], 19[O], 11[C],
ARG	129	CG	124	6	54[C], 45[O], 7[P], 18[N],
ARG	129	NE	126	6	18[N], 7[P], 47[O], 54[C],
ARG	129	CZ	126	6	47[O], 7[P], 18[N], 54[C],
ARG	129	CD	123	6	54[C], 44[O], 7[P], 18[N],
ASP	130	OD1	56	6	7[O], 18[N], 31[C],
ASP	130	CG	50	6	25[C], 7[O], 18[N],
ASP	130	OD2	45	6	22[C], 17[N], 6[O],
ILE	131	CG1	24	6	11[N], 13[C],
ILE	131	CG2	7	6	6[N], 1[C],
ILE	131	CD1	25	6	14[C], 11[N],
VAL	135	CG2	18	6	7[C], 11[N],
VAL	135	CG1	6	6	5[N], 1[C],
ARG	156	CD	1	6	1[O],
ARG	156	CZ	8	6	6[O], 1[P], 1[C],
ARG	156	NE	5	6	1[P], 4[O],
ARG	179	NE	52	6	25[O], 4[P], 2[N], 21[C],
ARG	179	CG	38	6	19[C], 1[P], 18[O],
ARG	179	CZ	54	6	20[C], 2[N], 5[P], 27[O],
ARG	179	CD	55	6	23[C], 26[O], 6[P],
ASP	180	OD1	9	6	5[O], 4[C],
ASP	180	CG	2	6	2[O],
TYR	182	CD2	6	6	1[C], 5[O],
TYR	182	CG	4	6	1[C], 3[O],
TYR	182	CD1	1	6	1[O],
TYR	182	CE2	2	6	2[O],
ASP	183	CG	85	6	2[P], 11[N], 28[O], 44[C],
ASP	183	OD1	79	6	41[C], 2[P], 9[N], 27[O],
ASP	183	OD2	99	6	47[C], 35[O], 5[P], 12[N],
ARG	186	CG	12	6	9[O], 3[C],
ARG	186	CZ	80	6	20[O], 17[N], 43[C],
ARG	186	NE	56	6	13[N], 13[O], 30[C],
ARG	186	CD	39	6	10[N], 11[O], 18[C],
SER	189	OG	16	6	4[C], 5[O], 7[N],
LEU	191	CD1	22	6	9[C], 4[O], 9[N],
LEU	191	CD2	4	6	1[C], 3[O],
LEU	191	CG	2	6	2[O],
Total = 98


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