Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_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 C2_S1
Complex: ACP_A_2(3HXX) / Model_4(3HXX/A) = [10.1]	Download	962.82	-10.15	MTSAEIREAFLRYFETQGHTRVASSSLVPANDPTLLFTNAGMNQFKDCFLGLEKRDYVRATTSQKCVRAGGKHNDLDNVGYTARHHTFFEMLGNFSFGDYFKRDALKFAWEFLTSEQWLALPKDKLYVTVYHTDDEAYDIWNKEIGLAPERIIRIGDNKGEKYASDNFWAMGDTGPCGPCSEIFFDHGEHIWGGLPGSPEEDGDRFIEIWNNVFMQFNRTADGVLHPLPAPSVDTGMGLERISAVLQHVNSNYDIDLFQHLLKAAANIIGIEDEGQPSLRVVADHARSCCFLIADGVNPSNEGRGYVLRRIIRRAVRHGNKLGATGTFFYKMLQPLIEVMGQAYPELEARREVIEATLIREEEQFAKTLEQGLKLLEGELAQLKDKTIPGATVFKLYDTYGFPTDLTADIARERGFIIDEAGFEVEMAAQRQRAHDAGKFAVDYNNIVKVEGETQFDGYTNTTGQGQIVAIYKDGVQVDEVSEGDEALIVLNQTPFYAESGGQIGDTGIFKNETGIFEVQDTKKSGGAFVHQGIVTVGNLKTSQNVEAIVKADIREATAHNHSATHLLHAALRQILGSHVQQKGSLVTSDILRFDFANDQPVSFEQLQQVERLVNAEIIANTAVTTELLDIETAKAKGAMMLFGEKYGDEVRVLSMGSVIDEKNFSIELCGGIHVKRTGDIGLFKITSEGGVAAGVRRIEAVTGTKALEVVQKADHDIQYINSLLKAQKDQTVERVQANVELVSALQKQIEQLNQKLANFQAADLIDQVQTIAGRQTLITTVQGVDAKALRNLHDSVKSKLENAVIVLAGVEGDKVSLLASVASQYTANLKAGDIIKHLATELGGKGGGKPDLAQGGAPLNEKFGQVMAALPAWLEQK
Complex: A5A_A_2(3HXU) / Model_1(3HXU/A) = [8.9]	Download	611.35	3.42	MTSAEIREAFLRYFETQGHTRVASSSLVPANDPTLLFTNAGMNQFKDCFLGLEKRDYVRATTSQKCVRAGGKHNDLDNVGYTARHHTFFEMLGNFSFGDYFKRDALKFAWEFLTSEQWLALPKDKLYVTVYHTDDEAYDIWNKEIGLAPERIIRIGDNKGEKYASDNFWAMGDTGPCGPCSEIFFDHGEHIWGGLPGSPEEDGDRFIEIWNNVFMQFNRTADGVLHPLPAPSVDTGMGLERISAVLQHVNSNYDIDLFQHLLKAAANIIGIEDEGQPSLRVVADHARSCCFLIADGVNPSNEGRGYVLRRIIRRAVRHGNKLGATGTFFYKMLQPLIEVMGQAYPELEARREVIEATLIREEEQFAKTLEQGLKLLEGELAQLKDKTIPGATVFKLYDTYGFPTDLTADIARERGFIIDEAGFEVEMAAQRQRAHDAGKFAVDYNNIVKVEGETQFDGYTNTTGQGQIVAIYKDGVQVDEVSEGDEALIVLNQTPFYAESGGQIGDTGIFKNETGIFEVQDTKKSGGAFVHQGIVTVGNLKTSQNVEAIVKADIREATAHNHSATHLLHAALRQILGSHVQQKGSLVTSDILRFDFANDQPVSFEQLQQVERLVNAEIIANTAVTTELLDIETAKAKGAMMLFGEKYGDEVRVLSMGSVIDEKNFSIELCGGIHVKRTGDIGLFKITSEGGVAAGVRRIEAVTGTKALEVVQKADHDIQYINSLLKAQKDQTVERVQANVELVSALQKQIEQLNQKLANFQAADLIDQVQTIAGRQTLITTVQGVDAKALRNLHDSVKSKLENAVIVLAGVEGDKVSLLASVASQYTANLKAGDIIKHLATELGGKGGGKPDLAQGGAPLNEKFGQVMAALPAWLEQK
Complex: 5AL_A_2(3HXY) / Model_5(3HXY/A) = [8.8]	Download	683.08	-2.19	MTSAEIREAFLRYFETQGHTRVASSSLVPANDPTLLFTNAGMNQFKDCFLGLEKRDYVRATTSQKCVRAGGKHNDLDNVGYTARHHTFFEMLGNFSFGDYFKRDALKFAWEFLTSEQWLALPKDKLYVTVYHTDDEAYDIWNKEIGLAPERIIRIGDNKGEKYASDNFWAMGDTGPCGPCSEIFFDHGEHIWGGLPGSPEEDGDRFIEIWNNVFMQFNRTADGVLHPLPAPSVDTGMGLERISAVLQHVNSNYDIDLFQHLLKAAANIIGIEDEGQPSLRVVADHARSCCFLIADGVNPSNEGRGYVLRRIIRRAVRHGNKLGATGTFFYKMLQPLIEVMGQAYPELEARREVIEATLIREEEQFAKTLEQGLKLLEGELAQLKDKTIPGATVFKLYDTYGFPTDLTADIARERGFIIDEAGFEVEMAAQRQRAHDAGKFAVDYNNIVKVEGETQFDGYTNTTGQGQIVAIYKDGVQVDEVSEGDEALIVLNQTPFYAESGGQIGDTGIFKNETGIFEVQDTKKSGGAFVHQGIVTVGNLKTSQNVEAIVKADIREATAHNHSATHLLHAALRQILGSHVQQKGSLVTSDILRFDFANDQPVSFEQLQQVERLVNAEIIANTAVTTELLDIETAKAKGAMMLFGEKYGDEVRVLSMGSVIDEKNFSIELCGGIHVKRTGDIGLFKITSEGGVAAGVRRIEAVTGTKALEVVQKADHDIQYINSLLKAQKDQTVERVQANVELVSALQKQIEQLNQKLANFQAADLIDQVQTIAGRQTLITTVQGVDAKALRNLHDSVKSKLENAVIVLAGVEGDKVSLLASVASQYTANLKAGDIIKHLATELGGKGGGKPDLAQGGAPLNEKFGQVMAALPAWLEQK
Complex: SSA_A_2(3HXW) / Model_3(3HXW/A) = [8.7]	Download	652.29	5.11	MTSAEIREAFLRYFETQGHTRVASSSLVPANDPTLLFTNAGMNQFKDCFLGLEKRDYVRATTSQKCVRAGGKHNDLDNVGYTARHHTFFEMLGNFSFGDYFKRDALKFAWEFLTSEQWLALPKDKLYVTVYHTDDEAYDIWNKEIGLAPERIIRIGDNKGEKYASDNFWAMGDTGPCGPCSEIFFDHGEHIWGGLPGSPEEDGDRFIEIWNNVFMQFNRTADGVLHPLPAPSVDTGMGLERISAVLQHVNSNYDIDLFQHLLKAAANIIGIEDEGQPSLRVVADHARSCCFLIADGVNPSNEGRGYVLRRIIRRAVRHGNKLGATGTFFYKMLQPLIEVMGQAYPELEARREVIEATLIREEEQFAKTLEQGLKLLEGELAQLKDKTIPGATVFKLYDTYGFPTDLTADIARERGFIIDEAGFEVEMAAQRQRAHDAGKFAVDYNNIVKVEGETQFDGYTNTTGQGQIVAIYKDGVQVDEVSEGDEALIVLNQTPFYAESGGQIGDTGIFKNETGIFEVQDTKKSGGAFVHQGIVTVGNLKTSQNVEAIVKADIREATAHNHSATHLLHAALRQILGSHVQQKGSLVTSDILRFDFANDQPVSFEQLQQVERLVNAEIIANTAVTTELLDIETAKAKGAMMLFGEKYGDEVRVLSMGSVIDEKNFSIELCGGIHVKRTGDIGLFKITSEGGVAAGVRRIEAVTGTKALEVVQKADHDIQYINSLLKAQKDQTVERVQANVELVSALQKQIEQLNQKLANFQAADLIDQVQTIAGRQTLITTVQGVDAKALRNLHDSVKSKLENAVIVLAGVEGDKVSLLASVASQYTANLKAGDIIKHLATELGGKGGGKPDLAQGGAPLNEKFGQVMAALPAWLEQK
Complex: G5A_B_7(3HY0) / Model_22(3HY0/B) = [5.8]	Download	680.91	-1.38	MTSAEIREAFLRYFETQGHTRVASSSLVPANDPTLLFTNAGMNQFKDCFLGLEKRDYVRATTSQKCVRAGGKHNDLDNVGYTARHHTFFEMLGNFSFGDYFKRDALKFAWEFLTSEQWLALPKDKLYVTVYHTDDEAYDIWNKEIGLAPERIIRIGDNKGEKYASDNFWAMGDTGPCGPCSEIFFDHGEHIWGGLPGSPEEDGDRFIEIWNNVFMQFNRTADGVLHPLPAPSVDTGMGLERISAVLQHVNSNYDIDLFQHLLKAAANIIGIEDEGQPSLRVVADHARSCCFLIADGVNPSNEGRGYVLRRIIRRAVRHGNKLGATGTFFYKMLQPLIEVMGQAYPELEARREVIEATLIREEEQFAKTLEQGLKLLEGELAQLKDKTIPGATVFKLYDTYGFPTDLTADIARERGFIIDEAGFEVEMAAQRQRAHDAGKFAVDYNNIVKVEGETQFDGYTNTTGQGQIVAIYKDGVQVDEVSEGDEALIVLNQTPFYAESGGQIGDTGIFKNETGIFEVQDTKKSGGAFVHQGIVTVGNLKTSQNVEAIVKADIREATAHNHSATHLLHAALRQILGSHVQQKGSLVTSDILRFDFANDQPVSFEQLQQVERLVNAEIIANTAVTTELLDIETAKAKGAMMLFGEKYGDEVRVLSMGSVIDEKNFSIELCGGIHVKRTGDIGLFKITSEGGVAAGVRRIEAVTGTKALEVVQKADHDIQYINSLLKAQKDQTVERVQANVELVSALQKQIEQLNQKLANFQAADLIDQVQTIAGRQTLITTVQGVDAKALRNLHDSVKSKLENAVIVLAGVEGDKVSLLASVASQYTANLKAGDIIKHLATELGGKGGGKPDLAQGGAPLNEKFGQVMAALPAWLEQK
Consensus [pKd Mean = 8.46]	-	718 (s=125)	-1 (s=5)	MTSAEIREAFLRYFETQGHTRVASSSLVPANDPTLLFTNAGMNQFKDCFLGLEKRDYVRATTSQKCVRAGGKHNDLDNVGYTARHHTFFEMLGNFSFGDYFKRDALKFAWEFLTSEQWLALPKDKLYVTVYHTDDEAYDIWNKEIGLAPERIIRIGDNKGEKYASDNFWAMGDTGPCGPCSEIFFDHGEHIWGGLPGSPEEDGDRFIEIWNNVFMQFNRTADGVLHPLPAPSVDTGMGLERISAVLQHVNSNYDIDLFQHLLKAAANIIGIEDEGQPSLRVVADHARSCCFLIADGVNPSNEGRGYVLRRIIRRAVRHGNKLGATGTFFYKMLQPLIEVMGQAYPELEARREVIEATLIREEEQFAKTLEQGLKLLEGELAQLKDKTIPGATVFKLYDTYGFPTDLTADIARERGFIIDEAGFEVEMAAQRQRAHDAGKFAVDYNNIVKVEGETQFDGYTNTTGQGQIVAIYKDGVQVDEVSEGDEALIVLNQTPFYAESGGQIGDTGIFKNETGIFEVQDTKKSGGAFVHQGIVTVGNLKTSQNVEAIVKADIREATAHNHSATHLLHAALRQILGSHVQQKGSLVTSDILRFDFANDQPVSFEQLQQVERLVNAEIIANTAVTTELLDIETAKAKGAMMLFGEKYGDEVRVLSMGSVIDEKNFSIELCGGIHVKRTGDIGLFKITSEGGVAAGVRRIEAVTGTKALEVVQKADHDIQYINSLLKAQKDQTVERVQANVELVSALQKQIEQLNQKLANFQAADLIDQVQTIAGRQTLITTVQGVDAKALRNLHDSVKSKLENAVIVLAGVEGDKVSLLASVASQYTANLKAGDIIKHLATELGGKGGGKPDLAQGGAPLNEKFGQVMAALPAWLEQK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASN	39	O	16	5	13[O], 3[C],
ASN	39	C	4	5	4[O],
ALA	40	CA	14	5	4[O], 4[N], 6[C],
ALA	40	N	4	5	4[O],
ALA	40	C	8	5	4[N], 4[O],
ALA	40	CB	25	5	7[N], 11[C], 7[O],
GLY	41	N	10	5	5[O], 1[C], 4[N],
MET	42	N	5	5	4[N], 1[O],
MET	42	SD	4	5	4[N],
MET	42	CG	15	5	7[C], 4[N], 4[O],
MET	42	CB	6	5	1[O], 4[N], 1[C],
MET	42	CA	4	5	4[N],
ARG	68	CD	42	5	6[O], 20[C], 16[N],
ARG	68	CB	20	5	10[C], 10[N],
ARG	68	NE	55	5	15[O], 2[P], 3[S], 20[C], 15[N],
ARG	68	CG	24	5	14[C], 10[N],
ARG	68	CZ	71	5	14[N], 26[C], 3[S], 3[P], 25[O],
ARG	68	O	5	5	5[N],
ARG	68	CA	5	5	5[N],
ARG	68	N	4	5	4[N],
HIS	73	ND1	7	5	1[P], 6[O],
HIS	73	CE1	10	5	3[P], 7[O],
HIS	73	CG	6	5	6[O],
HIS	73	CB	1	5	1[O],
HIS	73	NE2	9	5	8[O], 1[P],
HIS	73	CD2	5	5	5[O],
ASP	75	O	5	5	5[N],
ASP	75	OD1	22	5	2[O], 10[N], 10[C],
ASP	75	OD2	37	5	15[N], 20[C], 2[O],
ASP	75	C	5	5	5[N],
ASP	75	CG	26	5	1[O], 10[C], 15[N],
ASP	75	CA	5	5	5[N],
ASP	75	CB	24	5	14[N], 10[C],
ASP	75	N	5	5	5[N],
ARG	84	CZ	4	5	3[O], 1[P],
ARG	84	C	35	5	15[N], 20[C],
ARG	84	CA	10	5	5[C], 5[N],
ARG	84	CD	4	5	3[O], 1[P],
ARG	84	NE	5	5	1[C], 1[P], 3[O],
ARG	84	O	45	5	1[O], 24[N], 20[C],
ARG	84	CB	1	5	1[O],
ARG	84	CG	3	5	2[O], 1[P],
HIS	85	CE1	6	5	1[C], 1[N], 3[O], 1[P],
HIS	85	C	30	5	15[C], 15[N],
HIS	85	O	20	5	10[C], 10[N],
HIS	85	ND1	7	5	1[P], 2[O], 1[C], 3[N],
HIS	85	N	26	5	11[C], 15[N],
HIS	85	CA	35	5	15[N], 20[C],
HIS	85	CB	25	5	15[C], 10[N],
HIS	85	CD2	45	5	23[C], 17[N], 1[P], 4[O],
HIS	85	NE2	26	5	11[C], 9[N], 2[P], 4[O],
HIS	85	CG	29	5	1[P], 2[O], 15[C], 11[N],
HIS	86	CA	28	5	14[N], 14[C],
HIS	86	NE2	15	5	10[N], 5[C],
HIS	86	CB	26	5	15[N], 11[C],
HIS	86	CG	25	5	10[C], 15[N],
HIS	86	O	36	5	19[N], 17[C],
HIS	86	N	35	5	15[N], 20[C],
HIS	86	CE1	10	5	5[N], 5[C],
HIS	86	CD2	21	5	11[N], 10[C],
HIS	86	C	25	5	15[C], 10[N],
HIS	86	ND1	10	5	5[N], 5[C],
THR	87	N	15	5	5[C], 10[N],
THR	87	O	15	5	10[N], 5[C],
THR	87	CA	6	5	6[N],
THR	87	C	7	5	7[N],
PHE	88	C	5	5	5[N],
PHE	88	O	10	5	5[N], 5[C],
PHE	89	CD2	56	5	2[O], 29[C], 25[N],
PHE	89	CB	40	5	20[N], 20[C],
PHE	89	CG	58	5	25[N], 29[C], 4[O],
PHE	89	CA	15	5	5[C], 10[N],
PHE	89	CE2	58	5	29[C], 25[N], 4[O],
PHE	89	N	8	5	3[C], 5[N],
PHE	89	CD1	65	5	36[C], 25[N], 4[O],
PHE	89	CE1	78	5	45[C], 25[N], 8[O],
PHE	89	CZ	74	5	8[O], 41[C], 25[N],
GLU	90	O	9	5	4[O], 3[C], 2[N],
MET	91	CB	18	5	11[C], 7[O],
MET	91	CG	33	5	13[O], 20[C],
MET	91	CA	5	5	4[O], 1[C],
MET	91	CE	83	5	25[O], 2[P], 3[S], 36[C], 17[N],
MET	91	SD	52	5	21[C], 7[N], 19[O], 2[P], 3[S],
PHE	95	CE1	1	5	1[O],
ASP	166	O	1	5	1[O],
ASP	166	OD1	2	5	2[O],
TRP	169	CE3	23	5	5[O], 7[N], 11[C],
TRP	169	CD2	35	5	3[S], 2[P], 12[O], 7[N], 11[C],
TRP	169	CG	38	5	11[C], 7[N], 15[O], 2[P], 3[S],
TRP	169	CD1	45	5	12[C], 7[N], 21[O], 2[P], 3[S],
TRP	169	NE1	46	5	3[S], 3[P], 21[O], 7[N], 12[C],
TRP	169	CE2	43	5	12[C], 7[N], 19[O], 2[P], 3[S],
TRP	169	CB	19	5	1[O], 11[C], 7[N],
TRP	169	CZ2	38	5	12[C], 7[N], 14[O], 2[P], 3[S],
TRP	169	CZ3	22	5	4[O], 7[N], 11[C],
MET	171	SD	1	5	1[O],
MET	171	CE	1	5	1[O],
GLU	182	OE2	26	5	2[C], 3[N], 15[O], 3[P], 3[S],
GLU	182	OE1	6	5	6[O],
GLU	182	CD	10	5	10[O],
GLU	182	CG	4	5	4[O],
ILE	207	CG2	1	5	1[O],
GLU	208	O	28	5	9[O], 2[N], 17[C],
GLU	208	CD	41	5	15[C], 19[O], 4[P], 3[S],
GLU	208	CB	22	5	9[C], 2[P], 11[O],
GLU	208	CG	32	5	2[P], 17[O], 13[C],
GLU	208	OE1	70	5	25[C], 6[N], 32[O], 4[P], 3[S],
GLU	208	C	17	5	9[O], 8[C],
GLU	208	CA	18	5	9[C], 9[O],
GLU	208	N	2	5	2[O],
GLU	208	OE2	27	5	3[P], 15[O], 9[C],
ILE	209	CA	16	5	8[O], 8[C],
ILE	209	O	32	5	20[C], 12[O],
ILE	209	CB	4	5	4[O],
ILE	209	CG2	4	5	4[O],
ILE	209	CD1	3	5	3[O],
ILE	209	N	16	5	8[O], 8[C],
ILE	209	C	24	5	16[C], 8[O],
TRP	210	N	20	5	8[O], 12[C],
TRP	210	O	4	5	4[O],
TRP	210	CA	20	5	12[C], 8[O],
TRP	210	CB	4	5	4[O],
TRP	210	C	20	5	8[O], 12[C],
ASN	211	CB	57	5	3[N], 23[C], 3[S], 2[P], 26[O],
ASN	211	OD1	24	5	3[S], 1[P], 6[O], 3[N], 11[C],
ASN	211	O	24	5	5[O], 15[C], 4[N],
ASN	211	ND2	55	5	7[N], 17[C], 3[S], 2[P], 26[O],
ASN	211	CG	50	5	24[O], 2[P], 3[S], 17[C], 4[N],
ASN	211	C	25	5	3[N], 13[C], 9[O],
ASN	211	N	39	5	3[N], 16[C], 3[S], 17[O],
ASN	211	CA	42	5	3[N], 22[C], 3[S], 1[P], 13[O],
ASN	212	N	4	5	1[O], 3[C],
ASN	212	C	3	5	3[C],
ASN	212	CA	4	5	3[C], 1[O],
VAL	213	CG2	20	5	7[N], 11[C], 2[O],
VAL	213	N	8	5	7[C], 1[O],
VAL	213	CB	12	5	1[O], 7[C], 4[N],
VAL	213	CA	3	5	3[C],
VAL	213	CG1	11	5	4[N], 7[C],
MET	215	CE	4	5	4[N],
ASP	234	O	12	5	4[N], 7[C], 1[O],
ASP	234	OD2	24	5	7[N], 11[C], 6[O],
ASP	234	C	12	5	7[C], 4[N], 1[O],
ASP	234	CG	17	5	2[O], 11[C], 4[N],
ASP	234	CB	12	5	7[C], 4[N], 1[O],
ASP	234	CA	8	5	4[N], 3[C], 1[O],
ASP	234	OD1	20	5	4[N], 11[C], 5[O],
THR	235	N	12	5	1[O], 4[N], 7[C],
THR	235	OG1	2	5	1[O], 1[C],
THR	235	O	12	5	4[N], 7[C], 1[O],
THR	235	C	17	5	4[N], 12[C], 1[O],
THR	235	CA	11	5	3[N], 7[C], 1[O],
THR	235	CB	4	5	1[O], 3[C],
GLY	236	C	54	5	18[O], 3[S], 30[C], 3[N],
GLY	236	N	32	5	6[O], 19[C], 7[N],
GLY	236	O	61	5	23[O], 2[P], 3[S], 30[C], 3[N],
GLY	236	CA	51	5	23[C], 7[N], 18[O], 3[S],
MET	237	N	37	5	21[C], 16[O],
MET	237	CB	8	5	4[O], 4[C],
MET	237	CA	32	5	20[C], 12[O],
MET	237	C	32	5	20[C], 12[O],
MET	237	O	20	5	12[C], 8[O],
MET	237	CG	4	5	4[O],
GLY	238	CA	51	5	10[N], 29[C], 12[O],
GLY	238	C	21	5	8[O], 5[N], 8[C],
GLY	238	O	10	5	6[C], 4[O],
GLY	238	N	47	5	12[O], 25[C], 10[N],
LEU	239	N	5	5	2[C], 3[O],
GLU	240	CG	1	5	1[C],
GLU	240	OE1	20	5	10[N], 10[C],
GLU	240	CD	10	5	5[N], 5[C],
GLU	240	CB	6	5	1[N], 5[C],
ARG	241	CG	33	5	11[N], 18[C], 4[O],
ARG	241	NE	71	5	1[P], 12[O], 20[N], 38[C],
ARG	241	CB	17	5	4[O], 5[N], 8[C],
ARG	241	CD	51	5	13[O], 26[C], 12[N],
ARG	241	CA	4	5	4[O],
ARG	241	CZ	77	5	16[O], 2[P], 38[C], 21[N],
ARG	241	N	1	5	1[N],
ASN	252	ND2	15	5	10[N], 5[C],
ASN	252	CG	5	5	5[C],
Total = 181


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