Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_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 C1_S1
Complex: 2FA_Q_17(1PK9) / Model_96(1PK9/C) = [5.4]	Download	661.31	11.14	MSIHIAAQQGEIADKILLPGDPLRAKFIAENFLGDAVCFNEVRNMFGYTGTYKGHRVSVMGTGMGMPSISIYARELIVDYGVKKLIRVGTAGSLNEEVHVRELVLAQAAATNSNIVRNDWPQYDFPQIASFDLLDKAYHIAKELGMTTHVGNVLSSDVFYSNYFEKNIELGKWGVKAVEMEAAALYYLAAQYHVDALAIMTISDSLVNPDEDTTAEERQNTFTDMMKVGLETLIAE
Complex: ADN_A_2(3UAW) / Model_3(3UAW/A) = [5.0]	Download	833.75	19.24	MSIHIAAQQGEIADKILLPGDPLRAKFIAENFLGDAVCFNEVRNMFGYTGTYKGHRVSVMGTGMGMPSISIYARELIVDYGVKKLIRVGTAGSLNEEVHVRELVLAQAAATNSNIVRNDWPQYDFPQIASFDLLDKAYHIAKELGMTTHVGNVLSSDVFYSNYFEKNIELGKWGVKAVEMEAAALYYLAAQYHVDALAIMTISDSLVNPDEDTTAEERQNTFTDMMKVGLETLIAE
Complex: NOS_A_2(3UAZ) / Model_5(3UAZ/A) = [4.9]	Download	571.06	19.55	MSIHIAAQQGEIADKILLPGDPLRAKFIAENFLGDAVCFNEVRNMFGYTGTYKGHRVSVMGTGMGMPSISIYARELIVDYGVKKLIRVGTAGSLNEEVHVRELVLAQAAATNSNIVRNDWPQYDFPQIASFDLLDKAYHIAKELGMTTHVGNVLSSDVFYSNYFEKNIELGKWGVKAVEMEAAALYYLAAQYHVDALAIMTISDSLVNPDEDTTAEERQNTFTDMMKVGLETLIAE
Complex: TBN_Q_17(1PR5) / Model_123(1PR5/C) = [4.8]	Download	729.71	10.71	MSIHIAAQQGEIADKILLPGDPLRAKFIAENFLGDAVCFNEVRNMFGYTGTYKGHRVSVMGTGMGMPSISIYARELIVDYGVKKLIRVGTAGSLNEEVHVRELVLAQAAATNSNIVRNDWPQYDFPQIASFDLLDKAYHIAKELGMTTHVGNVLSSDVFYSNYFEKNIELGKWGVKAVEMEAAALYYLAAQYHVDALAIMTISDSLVNPDEDTTAEERQNTFTDMMKVGLETLIAE
Complex: FMB_A_5(1A69) / Model_116(1A69/A) = [4.4]	Download	672.03	10.18	MSIHIAAQQGEIADKILLPGDPLRAKFIAENFLGDAVCFNEVRNMFGYTGTYKGHRVSVMGTGMGMPSISIYARELIVDYGVKKLIRVGTAGSLNEEVHVRELVLAQAAATNSNIVRNDWPQYDFPQIASFDLLDKAYHIAKELGMTTHVGNVLSSDVFYSNYFEKNIELGKWGVKAVEMEAAALYYLAAQYHVDALAIMTISDSLVNPDEDTTAEERQNTFTDMMKVGLETLIAE
Consensus [pKd Mean = 4.90]	-	693 (s=86)	14 (s=4)	MSIHIAAQQGEIADKILLPGDPLRAKFIAENFLGDAVCFNEVRNMFGYTGTYKGHRVSVMGTGMGMPSISIYARELIVDYGVKKLIRVGTAGSLNEEVHVRELVLAQAAATNSNIVRNDWPQYDFPQIASFDLLDKAYHIAKELGMTTHVGNVLSSDVFYSNYFEKNIELGKWGVKAVEMEAAALYYLAAQYHVDALAIMTISDSLVNPDEDTTAEERQNTFTDMMKVGLETLIAE

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ARG	24	NE	2	5	2[O],
ARG	24	CZ	28	5	12[O], 2[N], 14[C],
THR	62	OG1	10	5	8[O], 2[C],
MET	64	CG	56	5	20[O], 8[N], 28[C],
MET	64	SD	66	5	36[C], 10[N], 20[O],
MET	64	CE	40	5	25[C], 15[O],
ARG	87	CG	8	5	8[O],
ARG	87	CZ	50	5	15[O], 28[C], 7[N],
ARG	87	CD	18	5	10[O], 8[C],
ARG	87	NE	35	5	15[O], 2[N], 18[C],
THR	90	CG2	68	5	19[O], 40[C], 9[N],
THR	90	OG1	95	5	22[O], 22[N], 51[C],
SER	93	OG	1	5	1[N],
LEU	94	CD1	2	5	1[O], 1[N],
LEU	94	CG	6	5	1[C], 3[N], 2[O],
LEU	94	CD2	15	5	2[O], 8[N], 5[C],
LEU	154	CG	2	5	1[C], 1[F],
LEU	154	CD2	4	5	2[C], 2[N],
SER	155	OG	5	5	5[O],
SER	156	OG	38	5	2[O], 12[N], 1[F], 23[C],
VAL	158	CG1	1	5	1[F],
PHE	159	CD2	94	5	20[O], 22[N], 51[C], 1[F],
PHE	159	CE1	82	5	45[C], 1[F], 22[N], 14[O],
PHE	159	CE2	94	5	20[O], 1[F], 51[C], 22[N],
PHE	159	CD1	83	5	1[F], 46[C], 22[N], 14[O],
PHE	159	CG	89	5	22[N], 51[C], 1[F], 15[O],
PHE	159	CZ	86	5	51[C], 1[F], 22[N], 12[O],
TYR	160	CE2	3	5	3[O],
TYR	160	CZ	3	5	3[O],
PHE	164	CE2	4	5	2[N], 2[C],
PHE	164	CZ	2	5	2[N],
PHE	164	CD2	2	5	2[N],
ASN	167	OD1	1	5	1[N],
ASN	167	ND2	4	5	3[N], 1[C],
ASN	167	CG	1	5	1[N],
VAL	178	CG1	64	5	6[O], 22[N], 35[C], 1[F],
VAL	178	CG2	47	5	3[O], 1[F], 24[C], 19[N],
GLU	179	OE2	47	5	13[O], 25[C], 9[N],
GLU	179	OE1	48	5	26[C], 1[F], 9[N], 12[O],
GLU	179	CD	55	5	15[O], 10[N], 29[C], 1[F],
GLU	179	CG	79	5	44[C], 1[F], 19[N], 15[O],
MET	180	CE	79	5	20[O], 1[F], 44[C], 14[N],
MET	180	CG	96	5	22[N], 1[F], 51[C], 22[O],
MET	180	SD	96	5	51[C], 1[F], 22[N], 22[O],
GLU	181	OE1	67	5	1[F], 38[C], 9[N], 19[O],
GLU	181	CG	35	5	15[O], 20[C],
GLU	181	CD	58	5	31[C], 10[N], 17[O],
GLU	181	OE2	73	5	1[F], 41[C], 11[N], 20[O],
MET	200	CE	4	5	4[O],
MET	200	SD	34	5	7[O], 9[N], 18[C],
MET	200	CG	17	5	4[O], 11[C], 2[N],
ILE	202	CD1	4	5	1[C], 3[N],
ILE	202	CG2	6	5	1[O], 4[N], 1[C],
SER	203	OG	81	5	44[C], 22[N], 15[O],
ASP	204	OD1	66	5	9[O], 34[C], 1[F], 22[N],
ASP	204	OD2	74	5	22[N], 1[F], 40[C], 11[O],
ASP	204	CG	64	5	10[O], 32[C], 22[N],
LEU	206	CD2	8	5	1[O], 3[N], 4[C],
LEU	206	CD1	12	5	1[O], 5[N], 6[C],
LEU	206	CG	8	5	4[C], 3[N], 1[O],
VAL	207	CG1	9	5	3[C], 5[N], 1[O],
VAL	207	CG2	24	5	9[N], 13[C], 1[F], 1[O],
GLU	211	OE1	1	5	1[N],
ASP	212	CG	8	5	2[O], 2[N], 4[C],
ASP	212	OD2	4	5	2[C], 1[N], 1[O],
ASP	212	OD1	19	5	7[N], 9[C], 3[O],
THR	213	CG2	2	5	1[N], 1[C],
GLU	217	OE2	9	5	2[O], 6[C], 1[N],
GLU	217	OE1	12	5	1[N], 9[C], 2[O],
GLU	217	CD	9	5	2[O], 1[N], 6[C],
GLU	217	CG	4	5	2[C], 2[O],
ARG	218	CD	18	5	4[N], 10[C], 4[O],
ARG	218	CG	8	5	3[N], 1[C], 4[O],
ARG	218	NE	19	5	4[O], 11[C], 4[N],
ARG	218	CZ	26	5	5[O], 16[C], 5[N],
PHE	222	CE2	3	5	2[C], 1[N],
PHE	222	CZ	1	5	1[C],
Total = 77


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