Atome 2 Filter

Binding Site Prediction
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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: PGE_A_2(4GL0) / Model_49(4GL0/A) = [3.6]	Download	297.72	13.32	MKKIYSFLAGIAAIILVLWGIATHLDSKINSRDSQKLVIYNWGDYIDPELLTQFTEETGIQVQYEAFDSNEAMYTKIKQGGTTYDIAIPSEYMINKMKDEDLLVPLDYSKIEGIENIGPEFLNQSFDPGNKFSIPYFWGTLGIVYNETMVDEAPEHWDDLWKLEYKNSIMLFDGAREVLGLGLNSLGYSLNSKDPQQLEETVDKLYKLTPNIKAIVADEMKGYMIQNNVAIGVTFSGEASQMLEKNENLRYVVPTEASNLWFDNMVIPKTVKNQDSAYAFINFMLKPENALQNAEYVGYSTPNLPAKELLPEETKEDKAFYPDVETMKHLEVYEKFDHKWTGKYSDLFLQFKMYRK
Complex: EPE_A_8(4EQB) / Model_48(4EQB/A) = [3.1]	Download	977.08	17.55	MKKIYSFLAGIAAIILVLWGIATHLDSKINSRDSQKLVIYNWGDYIDPELLTQFTEETGIQVQYEAFDSNEAMYTKIKQGGTTYDIAIPSEYMINKMKDEDLLVPLDYSKIEGIENIGPEFLNQSFDPGNKFSIPYFWGTLGIVYNETMVDEAPEHWDDLWKLEYKNSIMLFDGAREVLGLGLNSLGYSLNSKDPQQLEETVDKLYKLTPNIKAIVADEMKGYMIQNNVAIGVTFSGEASQMLEKNENLRYVVPTEASNLWFDNMVIPKTVKNQDSAYAFINFMLKPENALQNAEYVGYSTPNLPAKELLPEETKEDKAFYPDVETMKHLEVYEKFDHKWTGKYSDLFLQFKMYRK
Consensus [pKd Mean = 3.35]	-	637 (s=339)	15 (s=2)	MKKIYSFLAGIAAIILVLWGIATHLDSKINSRDSQKLVIYNWGDYIDPELLTQFTEETGIQVQYEAFDSNEAMYTKIKQGGTTYDIAIPSEYMINKMKDEDLLVPLDYSKIEGIENIGPEFLNQSFDPGNKFSIPYFWGTLGIVYNETMVDEAPEHWDDLWKLEYKNSIMLFDGAREVLGLGLNSLGYSLNSKDPQQLEETVDKLYKLTPNIKAIVADEMKGYMIQNNVAIGVTFSGEASQMLEKNENLRYVVPTEASNLWFDNMVIPKTVKNQDSAYAFINFMLKPENALQNAEYVGYSTPNLPAKELLPEETKEDKAFYPDVETMKHLEVYEKFDHKWTGKYSDLFLQFKMYRK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASN	41	ND2	1	2	1[C],
ASN	41	OD1	8	2	6[C], 1[O], 1[N],
ASN	41	CG	4	2	4[C],
TRP	42	CG	22	2	12[C], 1[S], 7[O], 2[N],
TRP	42	CZ3	23	2	13[C], 1[S], 7[O], 2[N],
TRP	42	CD2	23	2	1[S], 2[N], 7[O], 13[C],
TRP	42	CE2	23	2	1[S], 2[N], 7[O], 13[C],
TRP	42	CD1	22	2	12[C], 7[O], 2[N], 1[S],
TRP	42	CE3	23	2	2[N], 7[O], 1[S], 13[C],
TRP	42	NE1	23	2	1[S], 2[N], 7[O], 13[C],
TRP	42	CZ2	23	2	1[S], 2[N], 6[O], 14[C],
ASP	44	CG	4	2	2[O], 2[C],
ASP	44	OD2	4	2	2[C], 2[O],
ASP	44	OD1	2	2	1[O], 1[C],
TYR	45	CD1	19	2	1[S], 1[N], 6[O], 11[C],
TYR	45	CE2	21	2	1[S], 2[N], 6[O], 12[C],
TYR	45	CZ	22	2	13[C], 6[O], 2[N], 1[S],
TYR	45	CE1	21	2	12[C], 6[O], 2[N], 1[S],
TYR	45	CG	17	2	9[C], 1[S], 6[O], 1[N],
TYR	45	CD2	20	2	11[C], 6[O], 2[N], 1[S],
PHE	67	CZ	7	2	1[N], 1[O], 5[C],
PHE	67	CD1	7	2	6[C], 1[O],
PHE	67	CE1	10	2	1[N], 1[O], 8[C],
ASP	68	OD2	1	2	1[O],
ASP	68	CG	5	2	2[C], 2[O], 1[S],
ASP	68	OD1	8	2	3[C], 4[O], 1[S],
ASN	70	CG	11	2	2[N], 2[O], 7[C],
ASN	70	ND2	14	2	8[C], 4[O], 2[N],
ASN	70	OD1	12	2	8[C], 2[O], 2[N],
GLU	71	OE1	2	2	1[O], 1[C],
GLU	71	OE2	1	2	1[O],
ILE	88	CG2	5	2	4[C], 1[N],
SER	90	OG	15	2	9[C], 4[O], 2[N],
GLU	91	CG	5	2	3[C], 2[O],
GLU	91	OE2	9	2	1[N], 2[O], 6[C],
GLU	91	CD	9	2	6[C], 2[O], 1[N],
GLU	91	OE1	10	2	2[N], 2[O], 6[C],
TYR	92	CZ	3	2	1[O], 2[C],
TYR	92	CE1	3	2	2[C], 1[O],
TYR	92	CE2	2	2	1[C], 1[O],
TYR	92	CD2	1	2	1[O],
TYR	92	CG	2	2	1[C], 1[O],
TYR	92	CD1	3	2	1[O], 2[C],
TYR	136	CD2	2	2	1[N], 1[C],
TYR	136	CD1	2	2	2[C],
TYR	136	CE2	1	2	1[C],
TYR	136	CE1	1	2	1[C],
PHE	137	CD2	8	2	5[C], 2[O], 1[N],
PHE	137	CG	5	2	1[N], 1[O], 3[C],
PHE	137	CE2	4	2	3[C], 1[O],
LEU	141	CD2	1	2	1[O],
LEU	141	CD1	6	2	3[C], 3[O],
LEU	141	CG	1	2	1[O],
PHE	172	CG	6	2	3[C], 3[O],
PHE	172	CZ	13	2	5[O], 8[C],
PHE	172	CD2	9	2	4[O], 5[C],
PHE	172	CE2	13	2	1[N], 4[O], 8[C],
PHE	172	CD1	10	2	6[C], 4[O],
PHE	172	CE1	12	2	5[O], 7[C],
ARG	176	CG	1	2	1[O],
GLU	177	CG	6	2	3[C], 3[O],
GLU	177	OE1	5	2	3[O], 2[C],
GLU	177	OE2	10	2	6[C], 4[O],
GLU	177	CD	7	2	4[C], 3[O],
ASP	218	OD2	4	2	2[O], 2[C],
ASP	218	OD1	5	2	3[C], 2[O],
ASP	218	CG	4	2	2[O], 2[C],
LYS	221	NZ	4	2	2[O], 2[C],
LYS	221	CD	2	2	1[C], 1[O],
LYS	221	CG	1	2	1[O],
LYS	221	CE	2	2	1[C], 1[O],
THR	234	OG1	7	2	4[O], 3[C],
PHE	235	CE1	16	2	10[C], 5[O], 1[N],
PHE	235	CD2	17	2	1[N], 5[O], 11[C],
PHE	235	CD1	17	2	1[N], 5[O], 11[C],
PHE	235	CG	17	2	11[C], 5[O], 1[N],
PHE	235	CZ	16	2	10[C], 5[O], 1[N],
PHE	235	CE2	16	2	10[C], 5[O], 1[N],
SER	236	OG	8	2	1[N], 2[O], 5[C],
GLU	238	CG	19	2	9[C], 1[S], 2[N], 7[O],
GLU	238	OE1	8	2	2[C], 1[S], 5[O],
GLU	238	CD	18	2	2[N], 5[O], 1[S], 10[C],
GLU	238	OE2	21	2	1[S], 2[N], 6[O], 12[C],
GLN	241	OE1	7	2	2[C], 4[O], 1[S],
GLN	241	CG	4	2	1[S], 3[O],
GLN	241	CD	7	2	4[O], 1[S], 2[C],
GLN	241	NE2	13	2	6[C], 4[O], 2[N], 1[S],
ASN	259	ND2	4	2	2[O], 2[C],
ASN	259	OD1	7	2	4[C], 3[O],
ASN	259	CG	5	2	3[C], 2[O],
TRP	261	CG	16	2	10[C], 4[O], 2[N],
TRP	261	NE1	16	2	2[N], 4[O], 10[C],
TRP	261	CZ2	23	2	1[S], 6[O], 2[N], 14[C],
TRP	261	CE2	20	2	2[N], 6[O], 12[C],
TRP	261	CD2	18	2	12[C], 4[O], 2[N],
TRP	261	CD1	16	2	2[N], 4[O], 10[C],
TRP	261	CZ3	22	2	13[C], 2[N], 6[O], 1[S],
TRP	261	CE3	21	2	13[C], 6[O], 2[N],
ASP	263	CG	22	2	13[C], 6[O], 2[N], 1[S],
ASP	263	OD1	22	2	1[S], 6[O], 2[N], 13[C],
ASP	263	OD2	25	2	1[S], 2[N], 8[O], 14[C],
VAL	297	CG1	11	2	1[S], 4[O], 6[C],
VAL	297	CG2	1	2	1[O],
TYR	299	CD1	17	2	1[N], 6[O], 1[S], 9[C],
TYR	299	CG	16	2	1[S], 1[N], 6[O], 8[C],
TYR	299	CE1	18	2	1[S], 1[N], 6[O], 10[C],
TYR	299	CD2	21	2	12[C], 1[S], 6[O], 2[N],
TYR	299	CZ	22	2	2[N], 6[O], 1[S], 13[C],
TYR	299	CE2	21	2	12[C], 1[S], 6[O], 2[N],
TYR	333	CD1	1	2	1[O],
TYR	333	CZ	4	2	2[C], 2[O],
TYR	333	CE2	6	2	3[O], 3[C],
TYR	333	CE1	1	2	1[O],
TYR	333	CG	2	2	1[C], 1[O],
TYR	333	CD2	4	2	2[O], 2[C],
Total = 115


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