Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 1 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: ADP_P_6(4CRM) / Model_24(4CRM/P) = [3.7]	Download	1105.09	8.61	MPAVPHSSLNPVLIQLEQVSVHRDQRDILKKVDFALHENEIVTLIGPNGAGKSTLIKVLLGILKPSSGRVISNKKLKMAYVPQKFNPSHSLPLRVQDLLDLEKCSPALRQEIIQDTGIAKLQQSKVQQLSGGERQRVLLARALLRKPDILVLDEPMQGLDIQSEAELYEYVRSLPERYGCAILIVSHDLQWVMQGTQRVVCLNKHICCSGLPESIQQHPEYQAIFGTHRVFYQHHHDHCAHGDAAHPCPHNNRPHIHPEPEA
Consensus [pKd Mean = 3.70]	-	1105 (s=0)	8 (s=0)	MPAVPHSSLNPVLIQLEQVSVHRDQRDILKKVDFALHENEIVTLIGPNGAGKSTLIKVLLGILKPSSGRVISNKKLKMAYVPQKFNPSHSLPLRVQDLLDLEKCSPALRQEIIQDTGIAKLQQSKVQQLSGGERQRVLLARALLRKPDILVLDEPMQGLDIQSEAELYEYVRSLPERYGCAILIVSHDLQWVMQGTQRVVCLNKHICCSGLPESIQQHPEYQAIFGTHRVFYQHHHDHCAHGDAAHPCPHNNRPHIHPEPEA

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ARG	23	CG	1	1	1[N],
ARG	23	CZ	16	1	5[N], 6[C], 1[P], 4[O],
ARG	23	NE	8	1	1[O], 3[N], 4[C],
ARG	23	CD	5	1	2[C], 2[N], 1[O],
ARG	23	O	1	1	1[O],
ASP	24	O	6	1	3[N], 3[C],
ASP	24	OD1	3	1	1[C], 2[N],
ASP	24	C	7	1	3[N], 4[C],
ASP	24	CA	1	1	1[C],
GLN	25	NE2	23	1	5[N], 10[C], 1[P], 7[O],
GLN	25	C	11	1	5[N], 6[C],
GLN	25	OE1	20	1	1[P], 4[O], 10[C], 5[N],
GLN	25	CG	20	1	10[C], 5[N], 5[O],
GLN	25	CB	16	1	2[O], 9[C], 5[N],
GLN	25	CD	22	1	5[N], 10[C], 6[O], 1[P],
GLN	25	O	9	1	4[C], 5[N],
GLN	25	CA	12	1	6[C], 5[N], 1[O],
GLN	25	N	12	1	6[C], 5[N], 1[O],
ARG	26	C	5	1	3[C], 2[N],
ARG	26	CD	2	1	1[C], 1[N],
ARG	26	O	3	1	1[C], 2[N],
ARG	26	CB	4	1	2[C], 2[N],
ARG	26	CA	5	1	2[N], 3[C],
ARG	26	CG	2	1	1[N], 1[C],
ARG	26	N	8	1	4[C], 4[N],
ASP	27	CG	14	1	3[N], 8[C], 3[O],
ASP	27	O	12	1	3[N], 6[C], 3[O],
ASP	27	N	10	1	1[O], 5[C], 4[N],
ASP	27	OD2	15	1	9[C], 3[N], 3[O],
ASP	27	CB	17	1	3[O], 9[C], 5[N],
ASP	27	OD1	11	1	3[O], 5[C], 3[N],
ASP	27	CA	11	1	3[N], 5[C], 3[O],
ASP	27	C	15	1	9[C], 3[N], 3[O],
ILE	28	CA	18	1	4[N], 10[C], 4[O],
ILE	28	CG1	22	1	10[C], 4[N], 1[P], 7[O],
ILE	28	N	18	1	3[O], 10[C], 5[N],
ILE	28	O	15	1	1[O], 4[N], 10[C],
ILE	28	C	17	1	10[C], 4[N], 3[O],
ILE	28	CD1	25	1	9[O], 2[P], 4[N], 10[C],
ILE	28	CG2	23	1	7[O], 1[P], 10[C], 5[N],
ILE	28	CB	22	1	5[N], 10[C], 6[O], 1[P],
LEU	29	O	3	1	1[O], 2[C],
LEU	29	N	10	1	2[O], 6[C], 2[N],
LEU	29	CA	3	1	2[C], 1[O],
LEU	29	C	3	1	1[O], 2[C],
LYS	30	CB	6	1	3[O], 1[P], 2[C],
LYS	30	NZ	7	1	1[C], 1[P], 5[O],
LYS	30	CD	10	1	2[P], 7[O], 1[C],
LYS	30	CE	3	1	1[P], 2[O],
LYS	30	N	3	1	2[C], 1[O],
LYS	30	CG	4	1	1[C], 2[O], 1[P],
LYS	30	CA	3	1	2[O], 1[C],
ILE	45	C	1	1	1[O],
ILE	45	O	1	1	1[O],
GLY	46	C	4	1	3[O], 1[P],
GLY	46	N	1	1	1[O],
GLY	46	CA	2	1	1[O], 1[P],
GLY	46	O	4	1	3[O], 1[P],
PRO	47	O	10	1	7[O], 2[P], 1[C],
PRO	47	CD	3	1	2[O], 1[P],
PRO	47	CB	3	1	2[O], 1[P],
PRO	47	N	5	1	4[O], 1[P],
PRO	47	CA	5	1	4[O], 1[P],
PRO	47	C	7	1	4[O], 2[P], 1[C],
PRO	47	CG	3	1	1[P], 2[O],
ASN	48	O	15	1	4[C], 2[P], 9[O],
ASN	48	ND2	5	1	1[P], 4[O],
ASN	48	CA	13	1	2[P], 8[O], 3[C],
ASN	48	C	16	1	10[O], 2[P], 4[C],
ASN	48	CB	13	1	2[P], 8[O], 3[C],
ASN	48	N	10	1	7[O], 2[P], 1[C],
ASN	48	CG	10	1	2[P], 7[O], 1[C],
ASN	48	OD1	10	1	1[C], 2[P], 7[O],
GLY	49	C	19	1	2[P], 10[O], 1[N], 6[C],
GLY	49	O	20	1	10[O], 2[P], 7[C], 1[N],
GLY	49	N	19	1	2[P], 10[O], 1[N], 6[C],
GLY	49	CA	19	1	2[P], 10[O], 6[C], 1[N],
ALA	50	O	13	1	3[C], 2[P], 8[O],
ALA	50	CB	12	1	3[C], 7[O], 2[P],
ALA	50	C	16	1	5[C], 2[P], 9[O],
ALA	50	CA	16	1	5[C], 9[O], 2[P],
ALA	50	N	17	1	5[C], 2[P], 10[O],
GLY	51	O	11	1	7[O], 2[P], 2[C],
GLY	51	N	18	1	6[C], 1[N], 2[P], 9[O],
GLY	51	CA	18	1	1[N], 6[C], 9[O], 2[P],
GLY	51	C	13	1	3[C], 8[O], 2[P],
LYS	52	CA	10	1	7[O], 2[P], 1[C],
LYS	52	CG	8	1	2[P], 6[O],
LYS	52	NZ	5	1	4[O], 1[P],
LYS	52	N	12	1	2[C], 2[P], 8[O],
LYS	52	O	9	1	2[P], 7[O],
LYS	52	C	10	1	1[C], 7[O], 2[P],
LYS	52	CD	6	1	1[P], 5[O],
LYS	52	CE	7	1	5[O], 2[P],
LYS	52	CB	10	1	1[C], 7[O], 2[P],
SER	53	N	10	1	7[O], 2[P], 1[C],
SER	53	C	10	1	2[P], 7[O], 1[C],
SER	53	CA	10	1	1[C], 7[O], 2[P],
SER	53	O	8	1	6[O], 2[P],
SER	53	OG	10	1	1[C], 7[O], 2[P],
SER	53	CB	13	1	7[O], 2[P], 1[N], 3[C],
THR	54	OG1	23	1	2[P], 8[O], 9[C], 4[N],
THR	54	CB	17	1	6[C], 2[N], 7[O], 2[P],
THR	54	CA	12	1	7[O], 2[P], 1[N], 2[C],
THR	54	CG2	13	1	4[C], 2[N], 6[O], 1[P],
THR	54	O	3	1	2[O], 1[P],
THR	54	N	14	1	8[O], 2[P], 1[N], 3[C],
THR	54	C	7	1	2[P], 5[O],
LEU	55	C	1	1	1[O],
LEU	55	CB	1	1	1[O],
LEU	55	CA	1	1	1[O],
LEU	55	N	8	1	2[P], 6[O],
ILE	56	N	2	1	2[O],
ILE	56	CG2	2	1	2[O],
LYS	57	CE	4	1	3[O], 1[P],
LYS	57	CD	4	1	1[P], 3[O],
LYS	57	NZ	6	1	3[O], 1[P], 1[N], 1[C],
LEU	63	CD2	7	1	2[O], 3[C], 2[N],
GLN	83	CG	4	1	3[O], 1[P],
GLN	83	OE1	9	1	7[O], 2[P],
GLN	83	CD	8	1	2[P], 6[O],
GLN	83	CB	2	1	2[O],
GLN	83	NE2	7	1	5[O], 2[P],
LYS	84	CE	2	1	2[O],
LYS	84	NZ	8	1	2[P], 6[O],
LYS	84	CD	2	1	2[O],
ASP	153	OD2	8	1	6[O], 2[P],
ASP	153	CB	1	1	1[O],
ASP	153	CG	2	1	1[O], 1[P],
ASP	153	OD1	4	1	3[O], 1[P],
GLU	154	OE1	4	1	3[O], 1[P],
GLU	154	CD	4	1	1[P], 3[O],
GLU	154	CG	3	1	2[O], 1[P],
GLU	154	OE2	6	1	1[P], 5[O],
VAL	185	CG2	1	1	1[O],
VAL	185	CB	1	1	1[O],
VAL	185	CG1	2	1	2[O],
HIS	187	CE1	4	1	1[P], 3[O],
HIS	187	CD2	1	1	1[O],
HIS	187	NE2	4	1	3[O], 1[P],
HIS	187	ND1	2	1	2[O],
LEU	202	CB	2	1	1[O], 1[P],
LEU	202	CD2	1	1	1[O],
LEU	202	CA	1	1	1[O],
LEU	202	CG	2	1	1[O], 1[P],
LEU	202	CD1	7	1	5[O], 2[P],
Total = 146


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