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: TYD_C_8(5LKM) / Model_21(5LKM/C) = [5.5]	Download	1077.45	20.20	MEEVEVAEVKNARVSLTGEKTKPMKLAEVTSINVNRTKTEMEEFNRVLGGGVVPGSLVLIGGDPGIGKSTLLLQVSTQLSQVGTVLYVSGEESAQQIKLRAERLGDIDSEFYLYAETNMQSVRAEVERIQPDFLIIDSIQTIMSPEISGVQGSVSQVREVTAELMQLAKTNNIAIFIVGHVTKEGTLAGPRMLEHMVDTVLYFEGERHHTFRILRAVKNRFGSTNEIGIFEMQSGGLVEVLNPSQVFLEERLDGATGSSIVVTMEGTRPILAEVQALVTPTMFGNAKRTTTGLDFNRASLIMAVLEKRAGLLLQNQDAYLKSAGGVKLDEPAIDLAVAVAIASSYKDKPTNPQECFVGELGLTGEIRRVNRIEQRINEAAKLGFTKIYVPKNSLTGITLPKEIQVIGVTTIQEVLKKVFA
Consensus [pKd Mean = 5.50]	-	1077 (s=0)	20 (s=0)	MEEVEVAEVKNARVSLTGEKTKPMKLAEVTSINVNRTKTEMEEFNRVLGGGVVPGSLVLIGGDPGIGKSTLLLQVSTQLSQVGTVLYVSGEESAQQIKLRAERLGDIDSEFYLYAETNMQSVRAEVERIQPDFLIIDSIQTIMSPEISGVQGSVSQVREVTAELMQLAKTNNIAIFIVGHVTKEGTLAGPRMLEHMVDTVLYFEGERHHTFRILRAVKNRFGSTNEIGIFEMQSGGLVEVLNPSQVFLEERLDGATGSSIVVTMEGTRPILAEVQALVTPTMFGNAKRTTTGLDFNRASLIMAVLEKRAGLLLQNQDAYLKSAGGVKLDEPAIDLAVAVAIASSYKDKPTNPQECFVGELGLTGEIRRVNRIEQRINEAAKLGFTKIYVPKNSLTGITLPKEIQVIGVTTIQEVLKKVFA

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	60	CG2	1	1	1[O],
PRO	64	CG	4	1	1[P], 3[O],
PRO	64	CD	4	1	1[P], 3[O],
ILE	66	CG2	4	1	1[P], 3[O],
ILE	66	CG1	9	1	6[O], 2[P], 1[C],
ILE	66	CD1	6	1	1[P], 5[O],
LYS	68	NZ	9	1	7[O], 2[P],
LYS	68	CE	8	1	2[P], 6[O],
LYS	68	CD	7	1	5[O], 2[P],
LYS	68	CG	9	1	2[P], 7[O],
SER	69	OG	14	1	8[O], 4[C], 2[P],
THR	70	CG2	19	1	2[N], 6[O], 10[C], 1[P],
THR	70	OG1	25	1	11[O], 10[C], 2[P], 2[N],
LEU	72	CD1	1	1	1[O],
LEU	73	CD1	7	1	1[P], 3[C], 3[O],
LEU	73	CG	2	1	1[O], 1[C],
GLN	74	CD	1	1	1[C],
GLN	74	CG	1	1	1[C],
GLN	74	OE1	3	1	2[C], 1[O],
GLU	91	CG	4	1	1[P], 3[O],
GLU	91	OE2	7	1	2[P], 5[O],
GLU	91	OE1	11	1	1[C], 2[P], 8[O],
GLU	91	CD	9	1	7[O], 2[P],
GLU	92	OE1	15	1	6[C], 2[P], 7[O],
GLU	92	CD	16	1	8[O], 6[C], 2[P],
GLU	92	OE2	18	1	2[P], 8[C], 7[O], 1[N],
GLU	92	CG	6	1	3[O], 2[C], 1[P],
GLN	96	OE1	4	1	2[O], 2[C],
GLN	96	CG	3	1	1[O], 2[C],
GLN	96	CD	3	1	2[C], 1[O],
LEU	99	CG	1	1	1[O],
LEU	99	CD2	5	1	1[O], 3[C], 1[N],
ARG	100	CZ	25	1	2[N], 2[P], 10[C], 11[O],
ARG	100	NE	22	1	2[N], 9[O], 1[P], 10[C],
ARG	100	CG	19	1	2[N], 7[O], 1[P], 9[C],
ARG	100	CD	20	1	7[O], 1[P], 10[C], 2[N],
ARG	103	CG	7	1	1[O], 5[C], 1[N],
ARG	103	CD	9	1	5[C], 2[O], 2[N],
ARG	103	NE	9	1	5[C], 2[O], 2[N],
ARG	103	CZ	9	1	2[N], 2[O], 5[C],
LEU	104	CD1	8	1	4[C], 2[O], 2[N],
LEU	104	CG	7	1	1[O], 4[C], 2[N],
LEU	104	CD2	8	1	5[C], 1[O], 2[N],
ASP	137	OD1	8	1	2[P], 6[O],
ASP	137	OD2	7	1	2[P], 5[O],
ASP	137	CG	8	1	6[O], 2[P],
VAL	178	CG1	6	1	5[O], 1[P],
VAL	178	CG2	3	1	1[P], 2[O],
HIS	180	CE1	8	1	6[O], 2[P],
HIS	180	ND1	5	1	4[O], 1[P],
HIS	180	CG	5	1	4[O], 1[P],
HIS	180	NE2	10	1	2[P], 1[C], 7[O],
HIS	180	CD2	8	1	6[O], 2[P],
PHE	203	CD2	5	1	4[O], 1[P],
PHE	203	CG	1	1	1[O],
PHE	203	CE2	4	1	1[P], 3[O],
PHE	203	CZ	1	1	1[O],
ARG	212	CZ	3	1	1[C], 2[O],
MET	232	CE	24	1	10[O], 10[C], 2[P], 2[N],
MET	232	SD	19	1	1[P], 10[C], 6[O], 2[N],
MET	232	CG	14	1	2[N], 4[O], 8[C],
SER	234	OG	2	1	1[N], 1[O],
LEU	237	CD2	1	1	1[O],
LEU	237	CD1	3	1	1[P], 2[O],
LEU	237	CG	3	1	1[C], 2[O],
Total = 65


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