Atome 2 Filter

Binding Site Prediction
[Download fasta file] - [Download text file]
Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 3 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: 2BO_C_6(4WXG) / Model_103(4WXG/C) = [6.5]	Download	1335.67	-2.44	MIFDKDDFKAYDADLWNAIAKEEERQQNNIELIASENVVSKAVMAAQGSILTNKYAEGYPGRRYYGGTDVVDVVETLAIERAKEIFGAKFANVQPHSGSQANCAAYMSLIEPGDTVMGMDLAAGGHLTHGAPVSFSGQTYNFLSYSVDPETELLDFDAILKQAQEVKPKLIVAGASAYSQIIDFSKFREIADAVGAKLMVDMAHIAGLVAAGLHPSPVPYAHITTTTTHKTLRGPRGGLILTNDEELAKKINSAIFPGIQGGPLEHVVAAKAVSFKEVLDPAFKEYAANVIKNSKAMADVFLQDPDFRIISGGTENHLFLVDVTKVVENGKVAQNLLDEVNITLNKNSIPYETLSPFKTSGIRIGAAAITARGFGEEESRKVAELIIKTLKNSENEAVLEEVRSAVKELTDAFPLYED
Complex: PLG_C_6(4WXF) / Model_22(4WXF/C) = [5.4]	Download	761.90	-2.24	MIFDKDDFKAYDADLWNAIAKEEERQQNNIELIASENVVSKAVMAAQGSILTNKYAEGYPGRRYYGGTDVVDVVETLAIERAKEIFGAKFANVQPHSGSQANCAAYMSLIEPGDTVMGMDLAAGGHLTHGAPVSFSGQTYNFLSYSVDPETELLDFDAILKQAQEVKPKLIVAGASAYSQIIDFSKFREIADAVGAKLMVDMAHIAGLVAAGLHPSPVPYAHITTTTTHKTLRGPRGGLILTNDEELAKKINSAIFPGIQGGPLEHVVAAKAVSFKEVLDPAFKEYAANVIKNSKAMADVFLQDPDFRIISGGTENHLFLVDVTKVVENGKVAQNLLDEVNITLNKNSIPYETLSPFKTSGIRIGAAAITARGFGEEESRKVAELIIKTLKNSENEAVLEEVRSAVKELTDAFPLYED
Complex: PLP_C_3(1YJS) / Model_8(1YJS/A) = [4.4]	Download	608.29	-4.95	MIFDKDDFKAYDADLWNAIAKEEERQQNNIELIASENVVSKAVMAAQGSILTNKYAEGYPGRRYYGGTDVVDVVETLAIERAKEIFGAKFANVQPHSGSQANCAAYMSLIEPGDTVMGMDLAAGGHLTHGAPVSFSGQTYNFLSYSVDPETELLDFDAILKQAQEVKPKLIVAGASAYSQIIDFSKFREIADAVGAKLMVDMAHIAGLVAAGLHPSPVPYAHITTTTTHKTLRGPRGGLILTNDEELAKKINSAIFPGIQGGPLEHVVAAKAVSFKEVLDPAFKEYAANVIKNSKAMADVFLQDPDFRIISGGTENHLFLVDVTKVVENGKVAQNLLDEVNITLNKNSIPYETLSPFKTSGIRIGAAAITARGFGEEESRKVAELIIKTLKNSENEAVLEEVRSAVKELTDAFPLYED
Consensus [pKd Mean = 5.43]	-	901 (s=313)	-3 (s=1)	MIFDKDDFKAYDADLWNAIAKEEERQQNNIELIASENVVSKAVMAAQGSILTNKYAEGYPGRRYYGGTDVVDVVETLAIERAKEIFGAKFANVQPHSGSQANCAAYMSLIEPGDTVMGMDLAAGGHLTHGAPVSFSGQTYNFLSYSVDPETELLDFDAILKQAQEVKPKLIVAGASAYSQIIDFSKFREIADAVGAKLMVDMAHIAGLVAAGLHPSPVPYAHITTTTTHKTLRGPRGGLILTNDEELAKKINSAIFPGIQGGPLEHVVAAKAVSFKEVLDPAFKEYAANVIKNSKAMADVFLQDPDFRIISGGTENHLFLVDVTKVVENGKVAQNLLDEVNITLNKNSIPYETLSPFKTSGIRIGAAAITARGFGEEESRKVAELIIKTLKNSENEAVLEEVRSAVKELTDAFPLYED

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	33	CG1	3	3	3[O],
ILE	33	CG2	13	3	6[O], 7[C],
ILE	33	CD1	3	3	3[O],
SER	35	OG	31	3	3[N], 11[O], 17[C],
GLU	36	OE2	6	3	3[O], 3[C],
GLU	36	CD	4	3	3[O], 1[C],
GLU	36	OE1	3	3	3[O],
GLU	36	CG	6	3	3[O], 3[C],
SER	97	OG	24	3	12[O], 9[C], 3[P],
SER	99	OG	43	3	6[N], 3[P], 21[C], 13[O],
GLN	100	OE1	11	3	9[O], 2[P],
GLN	100	NE2	9	3	2[P], 1[C], 6[O],
GLN	100	CG	3	3	3[O],
GLN	100	CD	8	3	3[P], 5[O],
ASN	102	CG	30	3	21[C], 6[O], 3[N],
ASN	102	ND2	39	3	9[O], 24[C], 3[P], 3[N],
ASN	102	OD1	27	3	21[C], 3[O], 3[N],
HIS	126	ND1	59	3	3[P], 6[N], 32[C], 18[O],
HIS	126	CG	59	3	3[P], 6[N], 32[C], 18[O],
HIS	126	NE2	63	3	6[N], 3[P], 32[C], 22[O],
HIS	126	CD2	62	3	3[P], 6[N], 32[C], 21[O],
HIS	126	CE1	62	3	32[C], 21[O], 3[P], 6[N],
LEU	127	CG	10	3	7[C], 1[O], 2[N],
LEU	127	CD1	17	3	2[N], 12[C], 3[O],
LEU	127	CD2	5	3	3[C], 2[O],
THR	128	CG2	41	3	3[P], 4[N], 12[O], 22[C],
THR	128	OG1	44	3	24[C], 11[O], 3[P], 6[N],
HIS	129	CE1	25	3	3[N], 3[O], 19[C],
HIS	129	CD2	25	3	3[N], 3[O], 19[C],
HIS	129	CG	18	3	3[N], 15[C],
HIS	129	ND1	25	3	19[C], 3[O], 3[N],
HIS	129	NE2	26	3	3[N], 3[O], 20[C],
VAL	172	CG1	2	3	2[C],
SER	176	OG	51	3	6[N], 13[O], 32[C],
MET	199	CE	6	3	3[N], 3[C],
ASP	201	OD2	36	3	6[N], 6[O], 24[C],
ASP	201	OD1	34	3	4[N], 24[C], 6[O],
ASP	201	CG	33	3	3[N], 24[C], 6[O],
HIS	204	ND1	40	3	26[C], 9[O], 5[N],
HIS	204	CE1	43	3	6[N], 10[O], 27[C],
HIS	204	NE2	44	3	10[O], 29[C], 5[N],
HIS	204	CD2	45	3	11[O], 29[C], 5[N],
HIS	204	CG	43	3	6[N], 28[C], 9[O],
THR	225	CG2	1	3	1[N],
THR	225	OG1	15	3	3[N], 12[C],
THR	226	OG1	12	3	3[N], 9[C],
THR	227	CG2	53	3	6[N], 3[P], 28[C], 16[O],
THR	227	OG1	51	3	3[P], 6[N], 15[O], 27[C],
THR	228	OG1	3	3	3[O],
HIS	229	CE1	39	3	3[P], 4[N], 12[O], 20[C],
HIS	229	NE2	56	3	6[N], 3[P], 21[O], 26[C],
HIS	229	ND1	29	3	3[P], 1[N], 13[C], 12[O],
HIS	229	CG	23	3	3[P], 1[N], 8[C], 11[O],
HIS	229	CD2	45	3	18[O], 21[C], 3[N], 3[P],
LYS	230	CG	56	3	30[C], 18[O], 6[N], 2[P],
LYS	230	NZ	63	3	3[P], 6[N], 22[O], 32[C],
LYS	230	CD	58	3	6[N], 3[P], 31[C], 18[O],
LYS	230	CE	63	3	6[N], 3[P], 22[O], 32[C],
ARG	236	CZ	10	3	1[C], 6[O], 3[P],
ARG	236	NE	9	3	3[P], 6[O],
ARG	236	CD	11	3	3[P], 8[O],
ARG	236	CG	11	3	8[O], 3[P],
HIS	317	NE2	3	3	3[O],
LEU	318	CD2	5	3	4[O], 1[C],
ASN	345	CG	12	3	6[C], 6[O],
ASN	345	ND2	13	3	7[C], 6[O],
ASN	345	OD1	13	3	7[C], 6[O],
ASN	347	CG	3	3	2[O], 1[C],
ASN	347	OD1	4	3	2[C], 2[O],
ASN	347	ND2	10	3	5[C], 5[O],
ARG	363	NE	20	3	3[N], 9[O], 8[C],
ARG	363	CZ	25	3	3[N], 10[O], 12[C],
ARG	363	CG	9	3	6[O], 3[C],
ARG	363	CD	14	3	6[O], 8[C],
Total = 74


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