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: TPP_A_3(4C7X) / Model_73(4C7X/A) = [5.9]	Download	1217.69	2.65	MTTPLNERRIANAIRVLAMDAVQQANSGHPGAPMGMADIADVVWREFLNHNPNNPQWANRDRFVLSNGHGSMLQYALLHLTGYDLSIEDLKQFRQLHSKTPGHPEYGYAPGIETTTGPLGQGIANAVGFALAEKTLAAQFNKDDLKVVDHFTYCFLGDGCLMEGISHEVCSLAGTLQLGKLIAYYDDNGISIDGEVEGWFSDDTEERFKSYGWQVLRVDGHDADAIRQATVEAKAETQKPTIIICKTIIGLGSPNKQGKEDCHGAPLGKDEITLTREALGWTEEAFVIPADVYAAWDAKAKGNEAEAAWNEVFAQYQAKYPTEAAELLRRISGDLPTEFSAQADAFIRETNAKAETVATRKASQNTLQAFGPLLPELLGGSADLAGSNLTLWKGCQGVQENPAGNYVYYGVREFGMTAIANGVALHGGFIPYAATFLMFMEYARNAVRMSALMKQRVIHVYTHDSIGLGEDGPTHQPIEQIASLRGTPNLNTWRPADTVETAIAWKSALERKDGPTALIFSRQNLPFQTRTEEQIQNAAKGGYILAQEKGELKAIIIATGSEVSLAMEAYAQLEGVRVVSMPCAEEFMKQDAAYREAVLPAHIRARVAVEAAHVDYWWKFVGLDGKVIGMTTYGESAPAKDLFQFFGITTEAVVAAVKELTA
Consensus [pKd Mean = 5.90]	-	1217 (s=0)	2 (s=0)	MTTPLNERRIANAIRVLAMDAVQQANSGHPGAPMGMADIADVVWREFLNHNPNNPQWANRDRFVLSNGHGSMLQYALLHLTGYDLSIEDLKQFRQLHSKTPGHPEYGYAPGIETTTGPLGQGIANAVGFALAEKTLAAQFNKDDLKVVDHFTYCFLGDGCLMEGISHEVCSLAGTLQLGKLIAYYDDNGISIDGEVEGWFSDDTEERFKSYGWQVLRVDGHDADAIRQATVEAKAETQKPTIIICKTIIGLGSPNKQGKEDCHGAPLGKDEITLTREALGWTEEAFVIPADVYAAWDAKAKGNEAEAAWNEVFAQYQAKYPTEAAELLRRISGDLPTEFSAQADAFIRETNAKAETVATRKASQNTLQAFGPLLPELLGGSADLAGSNLTLWKGCQGVQENPAGNYVYYGVREFGMTAIANGVALHGGFIPYAATFLMFMEYARNAVRMSALMKQRVIHVYTHDSIGLGEDGPTHQPIEQIASLRGTPNLNTWRPADTVETAIAWKSALERKDGPTALIFSRQNLPFQTRTEEQIQNAAKGGYILAQEKGELKAIIIATGSEVSLAMEAYAQLEGVRVVSMPCAEEFMKQDAAYREAVLPAHIRARVAVEAAHVDYWWKFVGLDGKVIGMTTYGESAPAKDLFQFFGITTEAVVAAVKELTA

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
HIS	29	CG	6	1	3[O], 1[P], 1[S], 1[C],
HIS	29	NE2	7	1	2[N], 4[C], 1[S],
HIS	29	CB	6	1	3[O], 1[P], 1[S], 1[C],
HIS	29	ND1	2	1	1[S], 1[C],
HIS	29	O	1	1	1[O],
HIS	29	CD2	11	1	1[P], 5[C], 1[S], 1[N], 3[O],
HIS	29	CE1	5	1	2[C], 1[S], 2[N],
HIS	29	CA	1	1	1[O],
HIS	29	C	1	1	1[O],
PRO	30	C	1	1	1[O],
PRO	30	N	1	1	1[O],
PRO	30	O	1	1	1[O],
PRO	30	CA	1	1	1[O],
GLY	31	C	5	1	1[P], 4[O],
GLY	31	N	4	1	1[P], 3[O],
GLY	31	O	4	1	3[O], 1[P],
GLY	31	CA	5	1	1[P], 4[O],
ALA	32	CA	6	1	2[P], 4[O],
ALA	32	N	5	1	1[P], 4[O],
ALA	32	C	5	1	1[P], 4[O],
ALA	32	O	3	1	2[O], 1[P],
ALA	32	CB	8	1	2[P], 6[O],
PRO	33	N	2	1	1[P], 1[O],
PRO	33	CA	1	1	1[O],
PRO	33	CG	1	1	1[O],
PRO	33	CD	2	1	1[O], 1[P],
GLY	35	N	1	1	1[O],
GLY	35	CA	1	1	1[O],
MET	36	CE	6	1	5[O], 1[P],
MET	36	CG	1	1	1[O],
MET	36	CB	1	1	1[O],
MET	36	SD	1	1	1[O],
SER	66	C	1	1	1[O],
SER	66	O	5	1	2[N], 1[O], 1[S], 1[C],
ASN	67	OD1	18	1	7[O], 2[N], 6[C], 1[S], 2[P],
ASN	67	C	7	1	1[N], 3[O], 1[P], 1[S], 1[C],
ASN	67	O	4	1	1[S], 3[O],
ASN	67	CA	11	1	1[N], 4[O], 2[P], 1[S], 3[C],
ASN	67	CG	16	1	2[P], 5[C], 1[S], 1[N], 7[O],
ASN	67	CB	13	1	7[O], 3[C], 1[S], 2[P],
ASN	67	ND2	14	1	2[P], 1[S], 4[C], 7[O],
ASN	67	N	2	1	2[O],
GLY	68	CA	3	1	1[N], 1[C], 1[S],
GLY	68	C	3	1	1[S], 1[C], 1[N],
GLY	68	N	5	1	2[C], 1[S], 1[N], 1[O],
HIS	69	CA	7	1	2[N], 2[O], 2[C], 1[S],
HIS	69	N	9	1	3[O], 2[N], 3[C], 1[S],
HIS	69	CD2	17	1	7[O], 2[N], 5[C], 1[S], 2[P],
HIS	69	NE2	17	1	5[C], 1[S], 2[P], 7[O], 2[N],
HIS	69	CB	18	1	5[O], 2[N], 1[S], 8[C], 2[P],
HIS	69	C	4	1	2[O], 1[S], 1[C],
HIS	69	CE1	21	1	9[C], 1[S], 2[P], 7[O], 2[N],
HIS	69	O	2	1	1[O], 1[S],
HIS	69	ND1	22	1	3[N], 7[O], 2[P], 9[C], 1[S],
HIS	69	CG	20	1	7[O], 2[N], 1[S], 8[C], 2[P],
GLY	70	N	4	1	2[O], 1[S], 1[P],
GLY	70	CA	1	1	1[O],
HIS	103	CB	1	1	1[N],
HIS	103	CG	2	1	1[C], 1[N],
HIS	103	CE1	7	1	1[S], 4[C], 2[N],
HIS	103	NE2	9	1	3[N], 5[C], 1[S],
HIS	103	ND1	2	1	1[N], 1[C],
HIS	103	CD2	7	1	3[N], 1[S], 3[C],
THR	116	O	6	1	4[C], 2[N],
THR	116	C	3	1	2[N], 1[C],
GLY	117	CA	7	1	2[N], 5[C],
GLY	117	C	12	1	4[N], 1[S], 7[C],
GLY	117	O	14	1	9[C], 1[S], 4[N],
GLY	117	N	3	1	2[N], 1[C],
PRO	118	CB	8	1	5[C], 3[N],
PRO	118	CD	5	1	2[N], 3[C],
PRO	118	CG	6	1	3[C], 3[N],
PRO	118	O	8	1	5[C], 3[N],
PRO	118	N	10	1	7[C], 3[N],
PRO	118	C	11	1	4[N], 7[C],
PRO	118	CA	11	1	7[C], 4[N],
LEU	119	C	8	1	3[N], 5[C],
LEU	119	N	15	1	10[C], 1[S], 4[N],
LEU	119	CD2	22	1	1[P], 1[S], 12[C], 4[N], 4[O],
LEU	119	CG	22	1	4[N], 4[O], 1[P], 12[C], 1[S],
LEU	119	CA	18	1	4[N], 1[O], 1[S], 12[C],
LEU	119	CD1	22	1	1[P], 1[S], 12[C], 4[N], 4[O],
LEU	119	O	8	1	5[C], 3[N],
LEU	119	CB	20	1	4[N], 2[O], 1[P], 12[C], 1[S],
GLY	120	N	6	1	3[N], 3[C],
GLY	120	CA	3	1	2[C], 1[N],
GLY	120	C	1	1	1[C],
GLN	121	CD	1	1	1[C],
GLN	121	N	3	1	1[N], 2[C],
GLN	121	NE2	3	1	1[N], 2[C],
GLN	121	CG	2	1	1[C], 1[N],
GLN	121	CB	1	1	1[C],
PHE	155	CE2	1	1	1[O],
PHE	155	CZ	1	1	1[O],
LEU	156	O	6	1	5[O], 1[P],
LEU	156	CB	1	1	1[O],
LEU	156	CA	1	1	1[O],
LEU	156	C	6	1	1[P], 5[O],
GLY	157	O	9	1	5[O], 2[C], 2[P],
GLY	157	N	9	1	2[P], 1[C], 6[O],
GLY	157	C	11	1	7[O], 2[P], 2[C],
GLY	157	CA	11	1	2[C], 2[P], 7[O],
ASP	158	C	12	1	6[O], 2[P], 3[C], 1[S],
ASP	158	CA	11	1	2[C], 2[P], 7[O],
ASP	158	CB	12	1	7[O], 2[P], 3[C],
ASP	158	CG	11	1	2[C], 2[P], 7[O],
ASP	158	N	12	1	7[O], 3[C], 2[P],
ASP	158	OD2	11	1	7[O], 2[P], 2[C],
ASP	158	O	9	1	5[O], 1[P], 3[C],
ASP	158	OD1	8	1	5[O], 2[P], 1[C],
GLY	159	C	20	1	3[N], 4[O], 1[P], 11[C], 1[S],
GLY	159	N	17	1	7[O], 1[N], 1[S], 6[C], 2[P],
GLY	159	O	17	1	10[C], 1[S], 1[P], 3[O], 2[N],
GLY	159	CA	23	1	2[P], 10[C], 1[S], 4[N], 6[O],
CYS	160	N	13	1	1[P], 1[S], 6[C], 1[N], 4[O],
CYS	160	CB	4	1	1[P], 1[C], 2[O],
CYS	160	CA	6	1	3[O], 1[P], 2[C],
CYS	160	SG	5	1	1[P], 1[C], 3[O],
CYS	160	C	2	1	1[C], 1[O],
LEU	161	CA	1	1	1[O],
LEU	161	N	4	1	2[O], 1[C], 1[P],
MET	162	SD	6	1	1[P], 2[C], 3[O],
MET	162	CE	10	1	1[P], 5[C], 4[O],
MET	162	N	1	1	1[O],
MET	162	CG	2	1	1[O], 1[C],
MET	162	CB	1	1	1[C],
GLU	163	CB	4	1	2[N], 2[C],
GLU	163	OE1	6	1	4[C], 2[N],
GLU	163	CA	2	1	2[C],
GLU	163	N	1	1	1[C],
GLU	163	CD	9	1	3[N], 6[C],
GLU	163	OE2	13	1	4[N], 9[C],
GLU	163	CG	9	1	6[C], 3[N],
TYR	185	CE1	4	1	3[O], 1[P],
TYR	185	CZ	1	1	1[O],
TYR	185	CD1	4	1	1[P], 3[O],
ASP	186	OD2	8	1	2[P], 6[O],
ASP	186	CB	7	1	5[O], 2[P],
ASP	186	N	1	1	1[O],
ASP	186	OD1	4	1	1[P], 3[O],
ASP	186	CG	8	1	6[O], 2[P],
ASP	186	CA	5	1	4[O], 1[P],
ASP	186	C	7	1	5[O], 2[P],
ASP	186	O	9	1	7[O], 2[P],
ASP	187	N	2	1	2[O],
ASP	187	OD1	1	1	1[O],
ASP	187	CA	2	1	2[O],
ASP	187	O	1	1	1[O],
ASP	187	C	2	1	2[O],
ASN	188	OD1	10	1	2[P], 1[C], 7[O],
ASN	188	CB	7	1	5[O], 2[P],
ASN	188	N	7	1	2[P], 5[O],
ASN	188	ND2	10	1	2[P], 1[C], 7[O],
ASN	188	C	4	1	1[P], 3[O],
ASN	188	O	4	1	3[O], 1[P],
ASN	188	CA	6	1	5[O], 1[P],
ASN	188	CG	9	1	2[P], 7[O],
GLY	189	C	5	1	3[O], 2[P],
GLY	189	N	3	1	2[O], 1[P],
GLY	189	O	2	1	2[O],
GLY	189	CA	2	1	2[O],
ILE	190	C	11	1	7[O], 2[P], 2[C],
ILE	190	CG2	10	1	6[O], 2[P], 2[C],
ILE	190	CA	10	1	7[O], 1[C], 2[P],
ILE	190	N	9	1	2[P], 7[O],
ILE	190	CD1	3	1	1[P], 2[O],
ILE	190	CB	8	1	2[P], 6[O],
ILE	190	CG1	5	1	1[P], 4[O],
ILE	190	O	12	1	7[O], 3[C], 2[P],
SER	191	OG	13	1	5[C], 2[P], 6[O],
SER	191	C	16	1	2[P], 5[C], 1[S], 1[N], 7[O],
SER	191	CB	16	1	1[N], 7[O], 2[P], 5[C], 1[S],
SER	191	N	12	1	7[O], 3[C], 2[P],
SER	191	O	15	1	2[P], 5[C], 1[S], 7[O],
SER	191	CA	15	1	7[O], 5[C], 1[S], 2[P],
ILE	192	O	7	1	2[O], 5[C],
ILE	192	CG1	22	1	2[N], 7[O], 2[P], 1[S], 10[C],
ILE	192	C	13	1	4[O], 1[N], 5[C], 1[S], 2[P],
ILE	192	N	18	1	1[S], 7[C], 2[P], 7[O], 1[N],
ILE	192	CG2	12	1	1[N], 2[O], 8[C], 1[S],
ILE	192	CA	18	1	1[S], 7[C], 2[P], 7[O], 1[N],
ILE	192	CD1	23	1	4[N], 5[O], 2[P], 1[S], 11[C],
ILE	192	CB	18	1	5[O], 1[N], 1[S], 9[C], 2[P],
ASP	193	CB	2	1	2[C],
ASP	193	OD2	1	1	1[C],
ASP	193	CG	1	1	1[C],
ASP	193	CA	2	1	2[C],
ASP	193	N	7	1	5[C], 2[O],
ASP	193	OD1	1	1	1[C],
GLY	194	N	1	1	1[O],
GLY	194	O	6	1	4[O], 2[P],
VAL	196	CA	1	1	1[O],
VAL	196	N	1	1	1[O],
VAL	196	CG2	1	1	1[O],
VAL	196	CB	1	1	1[O],
VAL	196	CG1	9	1	1[C], 2[P], 6[O],
PHE	200	CD2	1	1	1[O],
PHE	200	CE2	1	1	1[O],
THR	247	CG2	2	1	2[O],
ILE	249	CG2	4	1	1[P], 3[O],
ILE	249	N	3	1	1[P], 2[O],
ILE	249	CB	6	1	1[P], 5[O],
ILE	249	CD1	9	1	2[P], 7[O],
ILE	249	C	4	1	3[O], 1[P],
ILE	249	CA	4	1	3[O], 1[P],
ILE	249	CG1	7	1	2[P], 5[O],
GLY	250	N	4	1	1[P], 3[O],
LYS	259	O	3	1	2[O], 1[P],
LYS	259	C	1	1	1[O],
GLU	260	C	1	1	1[O],
GLU	260	CA	3	1	1[P], 2[O],
GLU	260	N	1	1	1[O],
GLU	260	O	2	1	1[O], 1[P],
GLU	260	CB	1	1	1[O],
ASP	261	N	1	1	1[O],
CYS	262	CA	1	1	1[O],
CYS	262	C	3	1	2[O], 1[P],
CYS	262	O	3	1	1[P], 2[O],
CYS	262	N	1	1	1[O],
CYS	262	SG	4	1	3[O], 1[P],
CYS	262	CB	1	1	1[O],
HIS	263	CB	14	1	1[S], 5[C], 2[P], 6[O],
HIS	263	ND1	18	1	2[P], 7[C], 1[S], 1[N], 7[O],
HIS	263	CD2	18	1	1[N], 7[O], 2[P], 1[S], 7[C],
HIS	263	N	5	1	4[O], 1[P],
HIS	263	CG	17	1	6[C], 1[S], 2[P], 7[O], 1[N],
HIS	263	C	7	1	1[S], 1[P], 5[O],
HIS	263	CA	8	1	2[P], 1[S], 5[O],
HIS	263	NE2	21	1	2[N], 7[O], 2[P], 9[C], 1[S],
HIS	263	O	8	1	1[C], 1[S], 1[P], 5[O],
HIS	263	CE1	20	1	8[C], 1[S], 2[P], 7[O], 2[N],
GLY	264	CA	2	1	2[O],
GLY	264	N	3	1	1[P], 2[O],
PHE	414	CE2	1	1	1[C],
PHE	414	CZ	1	1	1[C],
ASN	445	CB	1	1	1[C],
ASN	445	OD1	1	1	1[C],
ASN	445	CG	1	1	1[C],
ASN	445	ND2	3	1	2[C], 1[N],
Total = 239


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