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: 4TP_A_5(1PS6) / Model_1(1PS6/A) = [3.4]	Download	717.99	16.43	MLPLYVTSGEPAGIGPDICLSLAKRVDERPVVVLADRNLLHQRAQKLGLDIKFLEYSGQAESSLQGELYIEHVPLETIVVDGQLNAANAAYVLEQLRRSADYAMSGKSVGVATAPVQKSVINDAGILFSGHTEYYQEFAGVERVVMMLATKTLRVALATTHLPLRDVADAITKERLHQVIDILLRDLKTKFKINDPRVLVCGLNPHAGEDGYLGREEIDTINPVLESYRSQGVKLSLSLPADTLFTPEHLKNADAVLAMYHDQGLPVLKSQGFGEAINITLGLPFIRTSVDHGTALSLAGTGLAKSSSLNVAADLALSLAAS
Consensus [pKd Mean = 3.40]	-	717 (s=0)	16 (s=0)	MLPLYVTSGEPAGIGPDICLSLAKRVDERPVVVLADRNLLHQRAQKLGLDIKFLEYSGQAESSLQGELYIEHVPLETIVVDGQLNAANAAYVLEQLRRSADYAMSGKSVGVATAPVQKSVINDAGILFSGHTEYYQEFAGVERVVMMLATKTLRVALATTHLPLRDVADAITKERLHQVIDILLRDLKTKFKINDPRVLVCGLNPHAGEDGYLGREEIDTINPVLESYRSQGVKLSLSLPADTLFTPEHLKNADAVLAMYHDQGLPVLKSQGFGEAINITLGLPFIRTSVDHGTALSLAGTGLAKSSSLNVAADLALSLAAS

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
THR	113	CG2	2	1	2[O],
THR	113	OG1	5	1	4[O], 1[P],
VAL	116	CG2	5	1	4[O], 1[P],
VAL	116	CG1	1	1	1[O],
LYS	118	NZ	8	1	4[O], 1[P], 1[N], 2[C],
LYS	118	CD	7	1	2[C], 4[O], 1[P],
LYS	118	CG	4	1	3[O], 1[P],
LYS	118	CE	7	1	2[C], 4[O], 1[P],
PHE	128	CE2	4	1	3[O], 1[P],
PHE	128	CZ	4	1	1[P], 3[O],
PHE	128	CD2	1	1	1[O],
PHE	128	CE1	2	1	2[O],
SER	129	OG	1	1	1[O],
HIS	131	CD2	5	1	1[P], 4[O],
HIS	131	CE1	6	1	1[P], 4[O], 1[C],
HIS	131	CG	6	1	1[C], 1[P], 4[O],
HIS	131	NE2	5	1	1[P], 4[O],
HIS	131	ND1	7	1	2[C], 1[P], 4[O],
THR	132	CG2	6	1	1[C], 1[P], 4[O],
THR	132	OG1	11	1	1[N], 3[C], 6[O], 1[P],
GLU	133	CD	6	1	1[C], 4[O], 1[P],
GLU	133	OE1	7	1	1[P], 5[O], 1[C],
GLU	133	OE2	7	1	1[C], 1[P], 5[O],
GLU	133	CG	1	1	1[O],
TYR	135	CD1	4	1	3[O], 1[P],
TYR	135	CE1	4	1	3[O], 1[P],
MET	146	CG	13	1	4[C], 1[N], 1[P], 7[O],
MET	146	SD	13	1	1[P], 7[O], 1[N], 4[C],
MET	146	CE	13	1	7[O], 1[P], 1[N], 4[C],
LEU	148	CD2	10	1	4[C], 1[N], 5[O],
LEU	148	CD1	7	1	1[N], 4[C], 2[O],
LEU	148	CG	7	1	1[N], 4[C], 2[O],
LEU	157	CD1	7	1	1[N], 4[C], 2[O],
LEU	157	CG	2	1	1[C], 1[N],
LEU	157	CD2	1	1	1[N],
THR	160	CG2	5	1	2[C], 1[N], 2[O],
HIS	161	NE2	13	1	7[O], 1[P], 4[C], 1[N],
HIS	161	CG	8	1	3[C], 1[N], 3[O], 1[P],
HIS	161	ND1	11	1	1[P], 5[O], 4[C], 1[N],
HIS	161	CD2	11	1	1[P], 5[O], 4[C], 1[N],
HIS	161	CE1	13	1	1[N], 4[C], 1[P], 7[O],
HIS	261	CE1	8	1	3[O], 4[C], 1[N],
HIS	261	CG	6	1	3[C], 1[N], 2[O],
HIS	261	CD2	9	1	4[C], 1[N], 4[O],
HIS	261	ND1	6	1	2[O], 1[N], 3[C],
HIS	261	NE2	9	1	4[O], 1[N], 4[C],
ASP	262	OD1	1	1	1[N],
LEU	265	CD2	6	1	2[O], 1[N], 3[C],
LEU	265	CG	7	1	3[O], 3[C], 1[N],
LEU	265	CD1	8	1	1[N], 4[C], 3[O],
LYS	269	CE	7	1	3[O], 1[N], 3[C],
LYS	269	CD	5	1	2[O], 1[N], 2[C],
LYS	269	NZ	8	1	1[N], 4[C], 3[O],
LYS	269	CG	5	1	2[O], 2[C], 1[N],
ASN	278	CG	13	1	1[N], 4[C], 1[P], 7[O],
ASN	278	ND2	13	1	7[O], 1[P], 4[C], 1[N],
ASN	278	OD1	13	1	1[P], 7[O], 4[C], 1[N],
THR	280	CG2	2	1	2[O],
THR	280	OG1	6	1	1[C], 1[P], 4[O],
ARG	287	CD	4	1	3[O], 1[P],
ARG	287	CZ	6	1	1[C], 1[P], 4[O],
ARG	287	NE	6	1	1[C], 4[O], 1[P],
ARG	287	CG	1	1	1[O],
SER	289	OG	10	1	4[C], 5[O], 1[P],
VAL	290	CG2	2	1	2[O],
ASP	291	OD1	3	1	2[O], 1[C],
ASP	291	CG	4	1	2[O], 2[C],
ASP	291	OD2	3	1	1[C], 2[O],
HIS	292	CG	1	1	1[O],
Total = 69


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