Atome 2 Filter

Binding Site Prediction
[Download fasta file] - [Download text file]
Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 2 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: ATP_A_5(4RDI) / Model_5(4RDI/A) = [7.8]	Download	1282.22	15.87	MSDLPQNDEYDRRFAGVAKIYGDSSFQHYEQSHVMVIGIGGVGSWAVEALARTGIGEITLVDMDVVAASNVNRQLPAMTSTLGCEKVEIMAERCRQINPRIKVNIIDDFLTPENVAELLNPVPDIVLDCIDDVKAKLALMLHCRFNKIPLIVSGGAGGKLDPLKIRVADLSKTEQDPMLAKLRSQLRARGICKKPKEKFGITCIYSIDNPFSSADVCPSAGLRCGGYGSAVVVTSSFAMIAVAEVLKKLDLKKA
Complex: AMP_A_5(4YED) / Model_3(4YED/A) = [6.5]	Download	661.57	12.64	MSDLPQNDEYDRRFAGVAKIYGDSSFQHYEQSHVMVIGIGGVGSWAVEALARTGIGEITLVDMDVVAASNVNRQLPAMTSTLGCEKVEIMAERCRQINPRIKVNIIDDFLTPENVAELLNPVPDIVLDCIDDVKAKLALMLHCRFNKIPLIVSGGAGGKLDPLKIRVADLSKTEQDPMLAKLRSQLRARGICKKPKEKFGITCIYSIDNPFSSADVCPSAGLRCGGYGSAVVVTSSFAMIAVAEVLKKLDLKKA
Consensus [pKd Mean = 7.15]	-	971 (s=310)	14 (s=1)	MSDLPQNDEYDRRFAGVAKIYGDSSFQHYEQSHVMVIGIGGVGSWAVEALARTGIGEITLVDMDVVAASNVNRQLPAMTSTLGCEKVEIMAERCRQINPRIKVNIIDDFLTPENVAELLNPVPDIVLDCIDDVKAKLALMLHCRFNKIPLIVSGGAGGKLDPLKIRVADLSKTEQDPMLAKLRSQLRARGICKKPKEKFGITCIYSIDNPFSSADVCPSAGLRCGGYGSAVVVTSSFAMIAVAEVLKKLDLKKA

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	37	CB	6	2	4[N], 2[C],
ILE	37	CA	6	2	4[N], 2[C],
ILE	37	CG2	14	2	6[N], 8[C],
ILE	37	CD1	1	2	1[C],
ILE	37	O	9	2	5[C], 2[N], 2[O],
ILE	37	CG1	2	2	2[C],
ILE	37	C	14	2	6[C], 6[N], 2[O],
GLY	38	C	24	2	14[C], 4[N], 6[O],
GLY	38	O	13	2	1[N], 7[C], 5[O],
GLY	38	N	19	2	11[C], 6[N], 2[O],
GLY	38	CA	31	2	6[N], 18[C], 7[O],
ILE	39	C	15	2	9[C], 6[O],
ILE	39	N	24	2	4[N], 12[C], 8[O],
ILE	39	O	9	2	5[O], 4[C],
ILE	39	CA	10	2	4[O], 6[C],
ILE	39	CB	2	2	2[O],
GLY	40	N	21	2	9[O], 2[P], 10[C],
GLY	40	C	19	2	11[O], 6[C], 2[P],
GLY	40	CA	25	2	9[C], 3[P], 13[O],
GLY	40	O	6	2	2[P], 4[O],
GLY	41	O	2	2	2[O],
GLY	41	CA	11	2	8[O], 2[P], 1[C],
GLY	41	C	6	2	2[P], 4[O],
GLY	41	N	19	2	10[O], 3[P], 6[C],
VAL	42	N	7	2	5[O], 2[P],
VAL	61	CB	6	2	2[C], 4[N],
VAL	61	C	8	2	4[N], 4[C],
VAL	61	O	15	2	9[C], 6[N],
VAL	61	CG1	6	2	4[N], 2[C],
VAL	61	CA	4	2	2[N], 2[C],
ASP	62	CA	14	2	6[N], 6[C], 2[O],
ASP	62	N	8	2	4[N], 4[C],
ASP	62	C	7	2	2[N], 3[C], 2[O],
ASP	62	OD1	30	2	17[C], 7[N], 6[O],
ASP	62	CB	20	2	6[O], 4[N], 10[C],
ASP	62	OD2	28	2	8[O], 16[C], 4[N],
ASP	62	CG	27	2	6[O], 16[C], 5[N],
MET	63	C	2	2	2[O],
MET	63	CA	1	2	1[O],
MET	63	N	8	2	2[O], 2[N], 4[C],
ASP	64	O	3	2	3[O],
ASP	64	OD2	18	2	9[O], 2[P], 1[N], 6[C],
ASP	64	C	3	2	3[O],
ASP	64	N	6	2	4[O], 2[C],
ASP	64	CG	12	2	1[P], 5[C], 6[O],
ASP	64	OD1	4	2	3[O], 1[C],
ASP	64	CA	6	2	4[O], 2[C],
ASP	64	CB	11	2	6[C], 5[O],
ALA	67	CB	1	2	1[O],
SER	69	CB	1	2	1[O],
SER	69	C	1	2	1[O],
SER	69	O	1	2	1[O],
SER	69	OG	3	2	2[O], 1[P],
ASN	70	CG	4	2	3[O], 1[P],
ASN	70	CB	1	2	1[O],
ASN	70	N	1	2	1[O],
ASN	70	OD1	2	2	1[P], 1[O],
ASN	70	ND2	9	2	7[O], 2[P],
ASN	70	CA	2	2	2[O],
ARG	73	O	1	2	1[O],
ARG	73	CZ	15	2	11[O], 4[P],
ARG	73	NE	15	2	11[O], 4[P],
ARG	73	CD	4	2	3[O], 1[P],
ARG	73	CG	3	2	1[P], 2[O],
ARG	73	CB	1	2	1[O],
GLN	74	CG	7	2	2[P], 5[O],
GLN	74	OE1	15	2	10[O], 3[P], 2[C],
GLN	74	NE2	23	2	14[O], 4[P], 5[C],
GLN	74	CD	13	2	3[P], 10[O],
LYS	86	CD	11	2	6[C], 5[O],
LYS	86	CE	12	2	6[O], 1[P], 5[C],
LYS	86	NZ	29	2	16[O], 10[C], 3[P],
LYS	86	CB	2	2	2[O],
LYS	86	CG	2	2	2[O],
ASP	108	C	7	2	3[C], 4[N],
ASP	108	O	11	2	7[C], 4[N],
PHE	109	C	12	2	6[C], 6[N],
PHE	109	N	11	2	5[C], 6[N],
PHE	109	CB	18	2	9[C], 9[N],
PHE	109	CA	15	2	8[C], 7[N],
PHE	109	CZ	23	2	2[O], 14[C], 7[N],
PHE	109	CD1	26	2	2[O], 14[C], 10[N],
PHE	109	CE2	12	2	4[N], 6[C], 2[O],
PHE	109	CG	22	2	10[N], 10[C], 2[O],
PHE	109	O	8	2	4[N], 4[C],
PHE	109	CD2	17	2	9[C], 8[N],
PHE	109	CE1	29	2	4[O], 15[C], 10[N],
LEU	110	CB	11	2	6[C], 5[N],
LEU	110	CA	9	2	5[C], 4[N],
LEU	110	CD2	3	2	2[N], 1[C],
LEU	110	O	11	2	6[C], 5[N],
LEU	110	CG	8	2	5[N], 3[C],
LEU	110	C	7	2	4[N], 3[C],
LEU	110	N	14	2	8[C], 6[N],
LEU	110	CD1	4	2	2[C], 2[N],
THR	111	CG2	1	2	1[N],
THR	111	CA	1	2	1[N],
THR	111	N	4	2	1[C], 3[N],
CYS	129	CB	1	2	1[O],
CYS	129	O	22	2	2[N], 1[P], 12[C], 7[O],
CYS	129	CA	1	2	1[O],
CYS	129	C	10	2	3[O], 6[C], 1[N],
ILE	130	CG2	25	2	2[O], 10[N], 13[C],
ILE	130	C	20	2	12[C], 4[N], 4[O],
ILE	130	O	3	2	2[O], 1[C],
ILE	130	N	15	2	9[C], 4[N], 2[O],
ILE	130	CD1	20	2	10[C], 10[N],
ILE	130	CG1	24	2	10[N], 12[C], 2[O],
ILE	130	CA	28	2	7[N], 18[C], 3[O],
ILE	130	CB	27	2	15[C], 10[N], 2[O],
ASP	131	CB	24	2	9[C], 2[P], 3[N], 10[O],
ASP	131	C	6	2	1[O], 2[N], 3[C],
ASP	131	CG	28	2	9[O], 4[N], 3[P], 12[C],
ASP	131	N	26	2	6[O], 16[C], 4[N],
ASP	131	OD2	30	2	12[O], 11[C], 3[N], 4[P],
ASP	131	OD1	34	2	11[O], 16[C], 4[N], 3[P],
ASP	131	CA	18	2	7[C], 1[P], 4[N], 6[O],
ASP	132	C	2	2	2[N],
ASP	132	CG	8	2	4[N], 4[C],
ASP	132	N	10	2	4[N], 4[C], 2[O],
ASP	132	O	4	2	4[N],
ASP	132	OD1	2	2	1[C], 1[N],
ASP	132	CB	10	2	5[C], 5[N],
ASP	132	OD2	9	2	5[N], 4[C],
ASP	132	CA	5	2	2[N], 3[C],
ALA	135	CA	3	2	1[C], 2[N],
ALA	135	O	2	2	2[N],
ALA	135	C	3	2	2[N], 1[C],
ALA	135	N	2	2	2[N],
ALA	135	CB	11	2	5[C], 6[N],
LYS	136	N	3	2	2[N], 1[C],
Total = 131


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