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: 3HB_A_5(5HPI) / Model_2(5HPI/A) = [3.6]	Download	320.61	21.14	MSKDERIIQNQDNKKTIRHEDYIAGIGKGMAILDSFSSNQHRLKISMAAEKTGLTRAAARRHLLTLEYLGYLESDGHYYYLTPKVLKFSGAYLGAAQLPKVSQPLLNLLTNQTSLIYSVMVLDGYEAITIARSAAHQQTDRVNPYGLHLGNRLPAHATSAGKILLAHLSQEEQLDWLQKYPLQRLTKYTHVENDKFLELLKEIREQDWCYSREEHELGFHALAVPIYGQDFKVVAALNIVSPTMRTTEGYLIQYILPLLQETARDLRQVL
Consensus [pKd Mean = 3.60]	-	320 (s=0)	21 (s=0)	MSKDERIIQNQDNKKTIRHEDYIAGIGKGMAILDSFSSNQHRLKISMAAEKTGLTRAAARRHLLTLEYLGYLESDGHYYYLTPKVLKFSGAYLGAAQLPKVSQPLLNLLTNQTSLIYSVMVLDGYEAITIARSAAHQQTDRVNPYGLHLGNRLPAHATSAGKILLAHLSQEEQLDWLQKYPLQRLTKYTHVENDKFLELLKEIREQDWCYSREEHELGFHALAVPIYGQDFKVVAALNIVSPTMRTTEGYLIQYILPLLQETARDLRQVL

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	116	O	1	1	1[C],
SER	118	CB	3	1	1[O], 2[C],
SER	118	OG	5	1	4[C], 1[O],
MET	120	CE	9	1	7[C], 2[O],
MET	120	CB	1	1	1[O],
MET	120	CG	5	1	4[C], 1[O],
MET	120	SD	9	1	2[O], 7[C],
ALA	127	CB	1	1	1[O],
THR	129	OG1	5	1	4[C], 1[O],
PRO	144	C	5	1	1[O], 4[C],
PRO	144	CB	6	1	1[O], 5[C],
PRO	144	O	5	1	1[O], 4[C],
PRO	144	N	2	1	2[C],
PRO	144	CA	4	1	3[C], 1[O],
PRO	144	CG	4	1	1[O], 3[C],
PRO	144	CD	2	1	2[C],
TYR	145	CG	2	1	1[C], 1[O],
TYR	145	N	5	1	1[O], 4[C],
TYR	145	C	7	1	1[O], 6[C],
TYR	145	O	9	1	2[O], 7[C],
TYR	145	CA	6	1	5[C], 1[O],
TYR	145	CB	5	1	4[C], 1[O],
TYR	145	CD1	1	1	1[O],
GLY	146	O	9	1	7[C], 2[O],
GLY	146	C	9	1	2[O], 7[C],
GLY	146	N	7	1	1[O], 6[C],
GLY	146	CA	9	1	7[C], 2[O],
LEU	147	N	8	1	1[O], 7[C],
LEU	147	C	3	1	3[C],
LEU	147	CB	7	1	6[C], 1[O],
LEU	147	CA	7	1	6[C], 1[O],
LEU	147	CG	9	1	7[C], 2[O],
LEU	147	O	3	1	3[C],
LEU	147	CD1	7	1	6[C], 1[O],
LEU	147	CD2	10	1	7[C], 3[O],
HIS	148	O	1	1	1[C],
HIS	148	N	3	1	3[C],
ASN	151	OD1	2	1	2[C],
LEU	153	CA	7	1	6[C], 1[O],
LEU	153	CB	10	1	7[C], 3[O],
LEU	153	CD1	10	1	7[C], 3[O],
LEU	153	CG	10	1	3[O], 7[C],
LEU	153	CD2	10	1	3[O], 7[C],
PRO	154	O	6	1	4[C], 2[O],
PRO	154	CD	2	1	1[C], 1[O],
ALA	155	O	3	1	2[O], 1[C],
ALA	157	N	3	1	2[C], 1[O],
ALA	157	O	10	1	7[C], 3[O],
ALA	157	C	9	1	6[C], 3[O],
ALA	157	CB	6	1	4[C], 2[O],
ALA	157	CA	7	1	4[C], 3[O],
THR	158	C	10	1	3[O], 7[C],
THR	158	O	6	1	2[O], 4[C],
THR	158	N	10	1	7[C], 3[O],
THR	158	CA	10	1	7[C], 3[O],
THR	158	OG1	10	1	7[C], 3[O],
THR	158	CB	10	1	3[O], 7[C],
THR	158	CG2	10	1	3[O], 7[C],
SER	159	CB	6	1	2[O], 4[C],
SER	159	OG	9	1	2[O], 7[C],
SER	159	N	10	1	3[O], 7[C],
SER	159	C	6	1	4[C], 2[O],
SER	159	O	4	1	2[C], 2[O],
SER	159	CA	6	1	2[O], 4[C],
ALA	160	CB	7	1	5[C], 2[O],
ALA	160	C	4	1	2[C], 2[O],
ALA	160	CA	6	1	4[C], 2[O],
ALA	160	O	3	1	1[C], 2[O],
ALA	160	N	7	1	5[C], 2[O],
GLY	161	C	1	1	1[O],
GLY	161	N	4	1	2[O], 2[C],
GLY	161	CA	3	1	2[O], 1[C],
LYS	162	NZ	3	1	1[C], 2[O],
LYS	162	CE	1	1	1[O],
LYS	162	CG	1	1	1[O],
LYS	162	N	2	1	2[O],
THR	186	CG2	1	1	1[O],
CYS	209	SG	1	1	1[O],
CYS	209	C	1	1	1[O],
CYS	209	O	3	1	2[O], 1[C],
TYR	210	O	1	1	1[O],
TYR	210	CA	1	1	1[O],
TYR	210	C	1	1	1[O],
SER	211	N	5	1	3[C], 2[O],
SER	211	O	8	1	5[C], 3[O],
SER	211	CB	8	1	3[O], 5[C],
SER	211	OG	9	1	6[C], 3[O],
SER	211	CA	5	1	2[O], 3[C],
SER	211	C	7	1	4[C], 3[O],
ARG	212	CA	1	1	1[O],
ARG	212	N	3	1	2[C], 1[O],
ARG	212	C	3	1	2[O], 1[C],
GLU	213	C	4	1	2[C], 2[O],
GLU	213	CA	4	1	2[O], 2[C],
GLU	213	O	1	1	1[O],
GLU	213	N	5	1	2[O], 3[C],
GLU	213	CB	1	1	1[O],
GLU	214	O	4	1	2[C], 2[O],
GLU	214	OE1	1	1	1[O],
GLU	214	CG	1	1	1[O],
GLU	214	CA	4	1	2[C], 2[O],
GLU	214	C	6	1	2[O], 4[C],
GLU	214	CB	5	1	2[O], 3[C],
GLU	214	N	6	1	2[O], 4[C],
HIS	215	CE1	9	1	7[C], 2[O],
HIS	215	NE2	7	1	6[C], 1[O],
HIS	215	CD2	9	1	2[O], 7[C],
HIS	215	CG	10	1	7[C], 3[O],
HIS	215	N	7	1	5[C], 2[O],
HIS	215	O	4	1	1[O], 3[C],
HIS	215	CB	10	1	3[O], 7[C],
HIS	215	ND1	10	1	3[O], 7[C],
HIS	215	C	7	1	5[C], 2[O],
HIS	215	CA	9	1	2[O], 7[C],
GLU	216	O	5	1	1[O], 4[C],
GLU	216	CB	7	1	6[C], 1[O],
GLU	216	OE1	7	1	6[C], 1[O],
GLU	216	N	8	1	2[O], 6[C],
GLU	216	CA	5	1	1[O], 4[C],
GLU	216	C	4	1	3[C], 1[O],
GLU	216	OE2	3	1	1[O], 2[C],
GLU	216	CG	5	1	1[O], 4[C],
GLU	216	CD	5	1	1[O], 4[C],
LEU	217	C	1	1	1[O],
LEU	217	O	1	1	1[O],
LEU	217	CA	1	1	1[O],
LEU	217	N	2	1	1[O], 1[C],
GLY	218	C	2	1	1[O], 1[C],
GLY	218	N	1	1	1[O],
GLY	218	O	1	1	1[O],
PHE	219	CG	7	1	6[C], 1[O],
PHE	219	C	9	1	7[C], 2[O],
PHE	219	CD2	7	1	6[C], 1[O],
PHE	219	CA	9	1	2[O], 7[C],
PHE	219	N	4	1	1[O], 3[C],
PHE	219	CE1	5	1	1[O], 4[C],
PHE	219	CB	9	1	7[C], 2[O],
PHE	219	O	9	1	7[C], 2[O],
PHE	219	CE2	6	1	5[C], 1[O],
PHE	219	CZ	4	1	1[O], 3[C],
PHE	219	CD1	7	1	6[C], 1[O],
HIS	220	N	10	1	3[O], 7[C],
HIS	220	CB	2	1	1[C], 1[O],
HIS	220	CA	10	1	7[C], 3[O],
HIS	220	C	10	1	7[C], 3[O],
HIS	220	O	10	1	3[O], 7[C],
ALA	221	C	6	1	2[O], 4[C],
ALA	221	O	6	1	2[O], 4[C],
ALA	221	CA	10	1	3[O], 7[C],
ALA	221	N	10	1	7[C], 3[O],
ALA	221	CB	10	1	3[O], 7[C],
LEU	222	C	3	1	1[C], 2[O],
LEU	222	N	6	1	4[C], 2[O],
LEU	222	O	3	1	2[O], 1[C],
LEU	222	CA	3	1	1[C], 2[O],
ALA	223	N	3	1	2[O], 1[C],
ALA	223	CB	3	1	2[O], 1[C],
ALA	223	CA	3	1	2[O], 1[C],
LEU	237	C	1	1	1[O],
ASN	238	CA	4	1	2[C], 2[O],
ASN	238	CG	9	1	7[C], 2[O],
ASN	238	O	2	1	1[C], 1[O],
ASN	238	OD1	8	1	2[O], 6[C],
ASN	238	C	4	1	2[C], 2[O],
ASN	238	CB	6	1	4[C], 2[O],
ASN	238	N	1	1	1[O],
ASN	238	ND2	9	1	7[C], 2[O],
ILE	239	N	5	1	3[C], 2[O],
ILE	239	C	6	1	4[C], 2[O],
ILE	239	CA	4	1	2[O], 2[C],
ILE	239	O	7	1	2[O], 5[C],
VAL	240	CG1	10	1	3[O], 7[C],
VAL	240	CA	10	1	3[O], 7[C],
VAL	240	C	9	1	2[O], 7[C],
VAL	240	N	9	1	2[O], 7[C],
VAL	240	O	4	1	4[C],
VAL	240	CG2	10	1	7[C], 3[O],
VAL	240	CB	10	1	3[O], 7[C],
SER	241	O	7	1	1[O], 6[C],
SER	241	N	8	1	7[C], 1[O],
SER	241	C	2	1	2[C],
SER	241	CA	1	1	1[C],
Total = 182


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