Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C7_S1
Best Complexes choosen after comparative docking [pKd > 3] : 5 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C7_S1
Complex: CMU_A_2(1UOU) / Model_20(1UOU/A) = [5.7]	Download	441.08	7.21	MRMVDLIEKKRDGNELSKEEIEYIVTNYTNGKIPDYQVSALLMAIFYQDMTNEEITNLTLAIANSGDVIDLSSLEGIKVDKHSTGGVGDTTTLILAPLVASVGVTVAKMSGRGLGYTGGTLDKLEAIPGFQIELSDEEFVRIVNESKVAVIGQSGNLAPADKKLYALRDVTATVDSLPLIASSIMSKKIAAGADAIVLDVTTGDGAFMKNIEDARRLAKTMTSIGKLANRETVAVISDMSEPLGEAIGNSLEVVEAIETLQGNGPEDLVEMCYALGSQMVVLAGKAKTTDEARTLLQEALESGKALAKFKEMIQNQGGDPAIVEHPERILTARYTMELPAKQSGVVSKIVANELGIAAMMLGAGRKTKEEDIDHAVGLKLHKKIGDTVTKGESLLTIYSNDEEITSVIELLYKNIEIGESAMKPTLIHDIITE
Complex: AZZ_A_11(4LHM) / Model_11(4LHM/A) = [5.1]	Download	942.91	22.78	MRMVDLIEKKRDGNELSKEEIEYIVTNYTNGKIPDYQVSALLMAIFYQDMTNEEITNLTLAIANSGDVIDLSSLEGIKVDKHSTGGVGDTTTLILAPLVASVGVTVAKMSGRGLGYTGGTLDKLEAIPGFQIELSDEEFVRIVNESKVAVIGQSGNLAPADKKLYALRDVTATVDSLPLIASSIMSKKIAAGADAIVLDVTTGDGAFMKNIEDARRLAKTMTSIGKLANRETVAVISDMSEPLGEAIGNSLEVVEAIETLQGNGPEDLVEMCYALGSQMVVLAGKAKTTDEARTLLQEALESGKALAKFKEMIQNQGGDPAIVEHPERILTARYTMELPAKQSGVVSKIVANELGIAAMMLGAGRKTKEEDIDHAVGLKLHKKIGDTVTKGESLLTIYSNDEEITSVIELLYKNIEIGESAMKPTLIHDIITE
Complex: 0NP_A_2(4EAD) / Model_9(4EAD/A) = [4.7]	Download	663.10	29.30	MRMVDLIEKKRDGNELSKEEIEYIVTNYTNGKIPDYQVSALLMAIFYQDMTNEEITNLTLAIANSGDVIDLSSLEGIKVDKHSTGGVGDTTTLILAPLVASVGVTVAKMSGRGLGYTGGTLDKLEAIPGFQIELSDEEFVRIVNESKVAVIGQSGNLAPADKKLYALRDVTATVDSLPLIASSIMSKKIAAGADAIVLDVTTGDGAFMKNIEDARRLAKTMTSIGKLANRETVAVISDMSEPLGEAIGNSLEVVEAIETLQGNGPEDLVEMCYALGSQMVVLAGKAKTTDEARTLLQEALESGKALAKFKEMIQNQGGDPAIVEHPERILTARYTMELPAKQSGVVSKIVANELGIAAMMLGAGRKTKEEDIDHAVGLKLHKKIGDTVTKGESLLTIYSNDEEITSVIELLYKNIEIGESAMKPTLIHDIITE
Complex: THM_B_20(4YEK) / Model_25(4YEK/B) = [4.0]	Download	850.24	16.55	MRMVDLIEKKRDGNELSKEEIEYIVTNYTNGKIPDYQVSALLMAIFYQDMTNEEITNLTLAIANSGDVIDLSSLEGIKVDKHSTGGVGDTTTLILAPLVASVGVTVAKMSGRGLGYTGGTLDKLEAIPGFQIELSDEEFVRIVNESKVAVIGQSGNLAPADKKLYALRDVTATVDSLPLIASSIMSKKIAAGADAIVLDVTTGDGAFMKNIEDARRLAKTMTSIGKLANRETVAVISDMSEPLGEAIGNSLEVVEAIETLQGNGPEDLVEMCYALGSQMVVLAGKAKTTDEARTLLQEALESGKALAKFKEMIQNQGGDPAIVEHPERILTARYTMELPAKQSGVVSKIVANELGIAAMMLGAGRKTKEEDIDHAVGLKLHKKIGDTVTKGESLLTIYSNDEEITSVIELLYKNIEIGESAMKPTLIHDIITE
Complex: IUR_B_4(2WK6) / Model_31(2WK6/B) = [3.8]	Download	223.91	20.12	MRMVDLIEKKRDGNELSKEEIEYIVTNYTNGKIPDYQVSALLMAIFYQDMTNEEITNLTLAIANSGDVIDLSSLEGIKVDKHSTGGVGDTTTLILAPLVASVGVTVAKMSGRGLGYTGGTLDKLEAIPGFQIELSDEEFVRIVNESKVAVIGQSGNLAPADKKLYALRDVTATVDSLPLIASSIMSKKIAAGADAIVLDVTTGDGAFMKNIEDARRLAKTMTSIGKLANRETVAVISDMSEPLGEAIGNSLEVVEAIETLQGNGPEDLVEMCYALGSQMVVLAGKAKTTDEARTLLQEALESGKALAKFKEMIQNQGGDPAIVEHPERILTARYTMELPAKQSGVVSKIVANELGIAAMMLGAGRKTKEEDIDHAVGLKLHKKIGDTVTKGESLLTIYSNDEEITSVIELLYKNIEIGESAMKPTLIHDIITE
Consensus [pKd Mean = 4.66]	-	624 (s=263)	19 (s=7)	MRMVDLIEKKRDGNELSKEEIEYIVTNYTNGKIPDYQVSALLMAIFYQDMTNEEITNLTLAIANSGDVIDLSSLEGIKVDKHSTGGVGDTTTLILAPLVASVGVTVAKMSGRGLGYTGGTLDKLEAIPGFQIELSDEEFVRIVNESKVAVIGQSGNLAPADKKLYALRDVTATVDSLPLIASSIMSKKIAAGADAIVLDVTTGDGAFMKNIEDARRLAKTMTSIGKLANRETVAVISDMSEPLGEAIGNSLEVVEAIETLQGNGPEDLVEMCYALGSQMVVLAGKAKTTDEARTLLQEALESGKALAKFKEMIQNQGGDPAIVEHPERILTARYTMELPAKQSGVVSKIVANELGIAAMMLGAGRKTKEEDIDHAVGLKLHKKIGDTVTKGESLLTIYSNDEEITSVIELLYKNIEIGESAMKPTLIHDIITE

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LYS	81	NZ	2	6	1[C], 1[N],
HIS	82	CG	35	6	9[O], 7[N], 18[C], 1[F],
HIS	82	ND1	44	6	9[O], 24[C], 1[F], 10[N],
HIS	82	CD2	56	6	11[O], 1[I], 1[F], 31[C], 11[N],
HIS	82	CE1	71	6	1[I], 1[F], 42[C], 14[N], 13[O],
HIS	82	NE2	81	6	16[O], 19[N], 44[C], 1[F], 1[I],
SER	83	OG	16	6	2[O], 10[C], 4[N],
THR	84	CG2	55	6	8[O], 1[I], 1[F], 29[C], 15[N],
THR	84	OG1	38	6	5[O], 10[N], 1[F], 1[I], 20[C],
ASP	89	CG	3	6	1[N], 2[C],
ASP	89	OD2	2	6	1[N], 1[O],
ASP	89	OD1	3	6	1[N], 2[C],
THR	92	OG1	3	6	2[C], 1[N],
LYS	108	NZ	8	6	3[N], 3[C], 2[O],
LYS	108	CE	6	6	2[O], 3[N], 1[C],
MET	109	CG	1	6	1[O],
MET	109	CE	1	6	1[O],
SER	110	OG	14	6	8[C], 3[N], 3[O],
ARG	112	CG	1	6	1[O],
LEU	114	CG	71	6	15[O], 12[N], 43[C], 1[I],
LEU	114	CD2	64	6	14[O], 11[N], 38[C], 1[I],
LEU	114	CD1	71	6	15[O], 13[N], 1[F], 1[I], 41[C],
TYR	116	CZ	4	6	3[C], 1[O],
TYR	116	CE2	3	6	1[O], 2[C],
TYR	116	CG	2	6	2[O],
TYR	116	CD1	4	6	2[O], 2[C],
TYR	116	CD2	2	6	1[C], 1[O],
TYR	116	CE1	4	6	3[O], 1[C],
THR	117	OG1	34	6	4[O], 4[N], 1[I], 24[C],
THR	117	CG2	18	6	2[O], 2[N], 12[C], 1[I],
THR	120	CG2	1	6	1[C],
THR	120	OG1	6	6	2[N], 4[C],
LEU	121	CD1	1	6	1[O],
ASP	122	OD2	2	6	2[C],
LYS	123	NZ	4	6	1[N], 3[C],
LYS	123	CE	2	6	2[C],
LYS	123	CD	1	6	1[C],
GLN	153	CD	15	6	7[C], 1[N], 7[O],
GLN	153	CG	4	6	3[O], 1[C],
GLN	153	OE1	14	6	7[O], 1[N], 6[C],
GLN	153	NE2	28	6	7[O], 14[C], 7[N],
ASP	161	CG	41	6	11[N], 18[C], 12[O],
ASP	161	OD2	49	6	24[C], 12[N], 13[O],
ASP	161	OD1	44	6	11[N], 21[C], 12[O],
LYS	162	CD	1	6	1[O],
LYS	162	CE	3	6	1[C], 1[N], 1[O],
LYS	162	NZ	3	6	1[C], 1[N], 1[O],
LYS	162	CG	1	6	1[O],
LEU	164	CG	3	6	3[O],
LEU	164	CD2	4	6	4[O],
TYR	165	CE2	82	6	20[O], 1[I], 47[C], 14[N],
TYR	165	CZ	88	6	20[O], 16[N], 1[F], 1[I], 50[C],
TYR	165	CE1	87	6	20[O], 15[N], 50[C], 1[F], 1[I],
TYR	165	CD2	77	6	13[N], 43[C], 1[I], 20[O],
TYR	165	CD1	81	6	1[F], 46[C], 14[N], 20[O],
TYR	165	CG	72	6	19[O], 13[N], 40[C],
ARG	168	CZ	67	6	14[N], 1[F], 1[I], 37[C], 14[O],
ARG	168	NE	46	6	10[O], 1[I], 27[C], 8[N],
ARG	168	CG	14	6	6[C], 2[N], 6[O],
ARG	168	CD	31	6	9[O], 15[C], 7[N],
ASP	169	CG	16	6	1[N], 11[C], 4[O],
ASP	169	OD1	24	6	5[O], 17[C], 2[N],
ASP	169	OD2	13	6	8[C], 5[O],
VAL	174	CG1	67	6	17[N], 38[C], 1[F], 1[I], 10[O],
VAL	174	CG2	46	6	9[O], 29[C], 1[I], 7[N],
ASP	175	CG	3	6	3[N],
ASP	175	OD1	8	6	3[C], 5[N],
LEU	177	CD2	4	6	4[N],
LEU	179	CD1	5	6	5[O],
LEU	179	CG	6	6	6[O],
LEU	179	CD2	1	6	1[O],
ILE	180	CD1	64	6	10[O], 19[N], 1[F], 1[I], 33[C],
ILE	180	CG2	82	6	16[O], 1[I], 1[F], 45[C], 19[N],
ILE	180	CG1	73	6	19[N], 1[F], 1[I], 39[C], 13[O],
SER	182	OG	6	6	2[N], 2[C], 2[O],
SER	183	OG	70	6	39[C], 1[I], 1[F], 13[N], 16[O],
ILE	184	CG1	90	6	20[N], 48[C], 1[F], 1[I], 20[O],
ILE	184	CD1	88	6	19[O], 20[N], 1[F], 1[I], 47[C],
ILE	184	CG2	59	6	1[F], 33[C], 11[N], 14[O],
SER	186	OG	15	6	5[O], 5[C], 5[N],
LYS	187	NZ	72	6	1[F], 41[C], 13[N], 17[O],
LYS	187	CD	49	6	11[N], 27[C], 11[O],
LYS	187	CG	28	6	11[C], 9[N], 8[O],
LYS	187	CE	63	6	13[N], 34[C], 16[O],
LYS	188	CD	5	6	4[O], 1[C],
LYS	188	CE	6	6	1[N], 3[C], 2[O],
LYS	188	NZ	7	6	3[O], 3[C], 1[N],
LYS	188	CG	4	6	1[C], 3[O],
LEU	198	CD2	6	6	1[N], 5[C],
LEU	198	CD1	18	6	3[O], 9[C], 1[I], 5[N],
LEU	198	CG	3	6	1[N], 2[C],
VAL	200	CG2	3	6	3[N],
VAL	200	CG1	4	6	4[N],
THR	201	OG1	9	6	5[N], 1[I], 2[C], 1[O],
THR	201	CG2	3	6	2[N], 1[O],
PHE	207	CG	72	6	14[O], 16[N], 40[C], 1[F], 1[I],
PHE	207	CE1	77	6	15[O], 18[N], 42[C], 1[F], 1[I],
PHE	207	CZ	81	6	15[O], 1[I], 1[F], 46[C], 18[N],
PHE	207	CD1	75	6	17[N], 42[C], 1[F], 1[I], 14[O],
PHE	207	CD2	76	6	43[C], 1[I], 1[F], 17[N], 14[O],
PHE	207	CE2	81	6	16[O], 1[I], 1[F], 45[C], 18[N],
MET	208	SD	18	6	2[O], 6[N], 9[C], 1[F],
MET	208	CE	8	6	6[N], 2[C],
MET	208	CG	14	6	6[N], 1[F], 1[I], 6[C],
LEU	217	CG	13	6	6[N], 1[F], 1[I], 4[C],
LEU	217	CD2	28	6	1[I], 1[F], 17[C], 6[N], 2[O],
LEU	217	CD1	18	6	2[O], 7[C], 1[I], 1[F], 6[N],
MET	221	SD	9	6	5[N], 2[C], 1[F], 1[O],
MET	221	CE	12	6	4[C], 1[F], 6[N], 1[O],
Total = 109


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