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: ACP_A_2(3HXX) / Model_9(3HXX/A) = [10.1]	Download	1055.37	-11.46	MKQLSSAQVRQMFLDFFQSKGHTIEPSASLIPVNDPTLLWINSGVATLKKYFDGSVVPENPRITNAQKSIRTNDIENVGKTARHHTMFEMLGNFSIGDYFKNEAIHWAWEFLTDPKWMAFDPEKLYVTVYPKDTEAKRIWHEEVGLPLDHIIDVEDNFWDIGAGPCGPDTEIFYDRGEAYNDLAEDDPENYPGGENERYLEIWNLVFSEFNHKPDNTFEPLPHKNIDTGMGLERMVSIVQDASTNFETDLFMPIIHAVEKLSKQVKYGENPVTDISYKVIADHIRALSFAIGDGALPSNEGRGYVLRRLLRRAVMHGKKLGIEQAFLYRLVPVVGEIMVSYYPEVLQQKEFIEKVIRTEEERFNETINEGLEILNQVIQEVKNENGTTLAGKDIFKLYDTYGFPVELTEEVAEDEGLKVDHAGFEKEMDAQRERARSARSTEKSMGVQSALLTDIKVESKFIGYTEQESDSQLLVIVKGESLLNEVAEGEAQMIFDQTPFYAEMGGQVADQGWIMNEVGEIVAVVTDVQKAPNGQFMHTVEVKAPMSEGQTYHLLIDQSMRNRIIKNHTATHLLHKALKEVLGEHANQAGSLVAPGHLRFDFTHFGQITSDELAEMERIVNEKIWEAIPVETIETDIDTAKNMGAMALFGEKYGHDVRVVNIGGWSIELCGGTHVANTENIGIFKIVSESGIGAGVRRIEAVTSKEAYELLEEEEKQLKQVATIVKSPQLKEVVSKAEQLQQQVRELQKENEQLASKLANQQAGDVFKDPETINGKTIIAAQVKVKDMNQLRQLADQWKQKNISDILVLANEQEGKVSLLAAMTKESNEAGLKAGDLIKAIAPKVGGGGGGRPDMAQAGGKNPAGIPDALKAAKEWVAQQ
Complex: 5AL_A_2(3HXY) / Model_10(3HXY/A) = [8.8]	Download	640.95	-2.85	MKQLSSAQVRQMFLDFFQSKGHTIEPSASLIPVNDPTLLWINSGVATLKKYFDGSVVPENPRITNAQKSIRTNDIENVGKTARHHTMFEMLGNFSIGDYFKNEAIHWAWEFLTDPKWMAFDPEKLYVTVYPKDTEAKRIWHEEVGLPLDHIIDVEDNFWDIGAGPCGPDTEIFYDRGEAYNDLAEDDPENYPGGENERYLEIWNLVFSEFNHKPDNTFEPLPHKNIDTGMGLERMVSIVQDASTNFETDLFMPIIHAVEKLSKQVKYGENPVTDISYKVIADHIRALSFAIGDGALPSNEGRGYVLRRLLRRAVMHGKKLGIEQAFLYRLVPVVGEIMVSYYPEVLQQKEFIEKVIRTEEERFNETINEGLEILNQVIQEVKNENGTTLAGKDIFKLYDTYGFPVELTEEVAEDEGLKVDHAGFEKEMDAQRERARSARSTEKSMGVQSALLTDIKVESKFIGYTEQESDSQLLVIVKGESLLNEVAEGEAQMIFDQTPFYAEMGGQVADQGWIMNEVGEIVAVVTDVQKAPNGQFMHTVEVKAPMSEGQTYHLLIDQSMRNRIIKNHTATHLLHKALKEVLGEHANQAGSLVAPGHLRFDFTHFGQITSDELAEMERIVNEKIWEAIPVETIETDIDTAKNMGAMALFGEKYGHDVRVVNIGGWSIELCGGTHVANTENIGIFKIVSESGIGAGVRRIEAVTSKEAYELLEEEEKQLKQVATIVKSPQLKEVVSKAEQLQQQVRELQKENEQLASKLANQQAGDVFKDPETINGKTIIAAQVKVKDMNQLRQLADQWKQKNISDILVLANEQEGKVSLLAAMTKESNEAGLKAGDLIKAIAPKVGGGGGGRPDMAQAGGKNPAGIPDALKAAKEWVAQQ
Complex: A5A_A_2(3HXU) / Model_6(3HXU/A) = [8.8]	Download	571.61	2.96	MKQLSSAQVRQMFLDFFQSKGHTIEPSASLIPVNDPTLLWINSGVATLKKYFDGSVVPENPRITNAQKSIRTNDIENVGKTARHHTMFEMLGNFSIGDYFKNEAIHWAWEFLTDPKWMAFDPEKLYVTVYPKDTEAKRIWHEEVGLPLDHIIDVEDNFWDIGAGPCGPDTEIFYDRGEAYNDLAEDDPENYPGGENERYLEIWNLVFSEFNHKPDNTFEPLPHKNIDTGMGLERMVSIVQDASTNFETDLFMPIIHAVEKLSKQVKYGENPVTDISYKVIADHIRALSFAIGDGALPSNEGRGYVLRRLLRRAVMHGKKLGIEQAFLYRLVPVVGEIMVSYYPEVLQQKEFIEKVIRTEEERFNETINEGLEILNQVIQEVKNENGTTLAGKDIFKLYDTYGFPVELTEEVAEDEGLKVDHAGFEKEMDAQRERARSARSTEKSMGVQSALLTDIKVESKFIGYTEQESDSQLLVIVKGESLLNEVAEGEAQMIFDQTPFYAEMGGQVADQGWIMNEVGEIVAVVTDVQKAPNGQFMHTVEVKAPMSEGQTYHLLIDQSMRNRIIKNHTATHLLHKALKEVLGEHANQAGSLVAPGHLRFDFTHFGQITSDELAEMERIVNEKIWEAIPVETIETDIDTAKNMGAMALFGEKYGHDVRVVNIGGWSIELCGGTHVANTENIGIFKIVSESGIGAGVRRIEAVTSKEAYELLEEEEKQLKQVATIVKSPQLKEVVSKAEQLQQQVRELQKENEQLASKLANQQAGDVFKDPETINGKTIIAAQVKVKDMNQLRQLADQWKQKNISDILVLANEQEGKVSLLAAMTKESNEAGLKAGDLIKAIAPKVGGGGGGRPDMAQAGGKNPAGIPDALKAAKEWVAQQ
Complex: SSA_A_2(3HXW) / Model_8(3HXW/A) = [8.7]	Download	562.53	4.73	MKQLSSAQVRQMFLDFFQSKGHTIEPSASLIPVNDPTLLWINSGVATLKKYFDGSVVPENPRITNAQKSIRTNDIENVGKTARHHTMFEMLGNFSIGDYFKNEAIHWAWEFLTDPKWMAFDPEKLYVTVYPKDTEAKRIWHEEVGLPLDHIIDVEDNFWDIGAGPCGPDTEIFYDRGEAYNDLAEDDPENYPGGENERYLEIWNLVFSEFNHKPDNTFEPLPHKNIDTGMGLERMVSIVQDASTNFETDLFMPIIHAVEKLSKQVKYGENPVTDISYKVIADHIRALSFAIGDGALPSNEGRGYVLRRLLRRAVMHGKKLGIEQAFLYRLVPVVGEIMVSYYPEVLQQKEFIEKVIRTEEERFNETINEGLEILNQVIQEVKNENGTTLAGKDIFKLYDTYGFPVELTEEVAEDEGLKVDHAGFEKEMDAQRERARSARSTEKSMGVQSALLTDIKVESKFIGYTEQESDSQLLVIVKGESLLNEVAEGEAQMIFDQTPFYAEMGGQVADQGWIMNEVGEIVAVVTDVQKAPNGQFMHTVEVKAPMSEGQTYHLLIDQSMRNRIIKNHTATHLLHKALKEVLGEHANQAGSLVAPGHLRFDFTHFGQITSDELAEMERIVNEKIWEAIPVETIETDIDTAKNMGAMALFGEKYGHDVRVVNIGGWSIELCGGTHVANTENIGIFKIVSESGIGAGVRRIEAVTSKEAYELLEEEEKQLKQVATIVKSPQLKEVVSKAEQLQQQVRELQKENEQLASKLANQQAGDVFKDPETINGKTIIAAQVKVKDMNQLRQLADQWKQKNISDILVLANEQEGKVSLLAAMTKESNEAGLKAGDLIKAIAPKVGGGGGGRPDMAQAGGKNPAGIPDALKAAKEWVAQQ
Complex: G5A_A_3(3HY0) / Model_42(3HY0/A) = [5.7]	Download	580.65	-2.04	MKQLSSAQVRQMFLDFFQSKGHTIEPSASLIPVNDPTLLWINSGVATLKKYFDGSVVPENPRITNAQKSIRTNDIENVGKTARHHTMFEMLGNFSIGDYFKNEAIHWAWEFLTDPKWMAFDPEKLYVTVYPKDTEAKRIWHEEVGLPLDHIIDVEDNFWDIGAGPCGPDTEIFYDRGEAYNDLAEDDPENYPGGENERYLEIWNLVFSEFNHKPDNTFEPLPHKNIDTGMGLERMVSIVQDASTNFETDLFMPIIHAVEKLSKQVKYGENPVTDISYKVIADHIRALSFAIGDGALPSNEGRGYVLRRLLRRAVMHGKKLGIEQAFLYRLVPVVGEIMVSYYPEVLQQKEFIEKVIRTEEERFNETINEGLEILNQVIQEVKNENGTTLAGKDIFKLYDTYGFPVELTEEVAEDEGLKVDHAGFEKEMDAQRERARSARSTEKSMGVQSALLTDIKVESKFIGYTEQESDSQLLVIVKGESLLNEVAEGEAQMIFDQTPFYAEMGGQVADQGWIMNEVGEIVAVVTDVQKAPNGQFMHTVEVKAPMSEGQTYHLLIDQSMRNRIIKNHTATHLLHKALKEVLGEHANQAGSLVAPGHLRFDFTHFGQITSDELAEMERIVNEKIWEAIPVETIETDIDTAKNMGAMALFGEKYGHDVRVVNIGGWSIELCGGTHVANTENIGIFKIVSESGIGAGVRRIEAVTSKEAYELLEEEEKQLKQVATIVKSPQLKEVVSKAEQLQQQVRELQKENEQLASKLANQQAGDVFKDPETINGKTIIAAQVKVKDMNQLRQLADQWKQKNISDILVLANEQEGKVSLLAAMTKESNEAGLKAGDLIKAIAPKVGGGGGGRPDMAQAGGKNPAGIPDALKAAKEWVAQQ
Consensus [pKd Mean = 8.42]	-	682 (s=188)	-1 (s=5)	MKQLSSAQVRQMFLDFFQSKGHTIEPSASLIPVNDPTLLWINSGVATLKKYFDGSVVPENPRITNAQKSIRTNDIENVGKTARHHTMFEMLGNFSIGDYFKNEAIHWAWEFLTDPKWMAFDPEKLYVTVYPKDTEAKRIWHEEVGLPLDHIIDVEDNFWDIGAGPCGPDTEIFYDRGEAYNDLAEDDPENYPGGENERYLEIWNLVFSEFNHKPDNTFEPLPHKNIDTGMGLERMVSIVQDASTNFETDLFMPIIHAVEKLSKQVKYGENPVTDISYKVIADHIRALSFAIGDGALPSNEGRGYVLRRLLRRAVMHGKKLGIEQAFLYRLVPVVGEIMVSYYPEVLQQKEFIEKVIRTEEERFNETINEGLEILNQVIQEVKNENGTTLAGKDIFKLYDTYGFPVELTEEVAEDEGLKVDHAGFEKEMDAQRERARSARSTEKSMGVQSALLTDIKVESKFIGYTEQESDSQLLVIVKGESLLNEVAEGEAQMIFDQTPFYAEMGGQVADQGWIMNEVGEIVAVVTDVQKAPNGQFMHTVEVKAPMSEGQTYHLLIDQSMRNRIIKNHTATHLLHKALKEVLGEHANQAGSLVAPGHLRFDFTHFGQITSDELAEMERIVNEKIWEAIPVETIETDIDTAKNMGAMALFGEKYGHDVRVVNIGGWSIELCGGTHVANTENIGIFKIVSESGIGAGVRRIEAVTSKEAYELLEEEEKQLKQVATIVKSPQLKEVVSKAEQLQQQVRELQKENEQLASKLANQQAGDVFKDPETINGKTIIAAQVKVKDMNQLRQLADQWKQKNISDILVLANEQEGKVSLLAAMTKESNEAGLKAGDLIKAIAPKVGGGGGGRPDMAQAGGKNPAGIPDALKAAKEWVAQQ

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASN	42	CG	16	6	3[C], 10[O], 3[N],
ASN	42	OD1	20	6	4[N], 9[O], 7[C],
ASN	42	ND2	8	6	7[O], 1[P],
SER	43	OG	40	6	17[O], 7[N], 2[P], 11[C], 3[S],
VAL	45	CG1	24	6	6[O], 7[N], 11[C],
VAL	45	CG2	13	6	7[C], 4[N], 2[O],
PHE	52	CZ	4	6	4[N],
PHE	52	CE2	4	6	4[N],
ASN	65	OD1	1	6	1[O],
SER	69	OG	47	6	22[C], 14[O], 11[N],
ARG	71	CZ	157	6	37[N], 43[O], 7[P], 3[S], 67[C],
ARG	71	CG	87	6	29[N], 24[O], 3[P], 1[S], 30[C],
ARG	71	CD	137	6	3[S], 59[C], 33[N], 35[O], 7[P],
ARG	71	NE	143	6	61[C], 3[S], 6[P], 37[O], 36[N],
THR	72	OG1	2	6	2[N],
THR	72	CG2	1	6	1[N],
ASP	74	OD2	91	6	5[P], 30[N], 21[O], 35[C],
ASP	74	OD1	68	6	8[O], 27[N], 4[P], 29[C],
ASP	74	CG	71	6	30[C], 29[N], 8[O], 4[P],
ASN	77	CG	6	6	5[N], 1[O],
ASN	77	OD1	1	6	1[O],
ASN	77	ND2	13	6	5[N], 2[O], 1[P], 5[C],
VAL	78	CG2	19	6	12[N], 7[C],
VAL	78	CG1	3	6	1[C], 2[N],
THR	81	OG1	25	6	11[C], 12[N], 2[O],
THR	81	CG2	1	6	1[O],
ARG	83	CG	71	6	11[O], 27[N], 2[P], 31[C],
ARG	83	NE	27	6	13[C], 6[N], 6[O], 2[P],
ARG	83	CD	62	6	32[C], 17[N], 10[O], 3[P],
ARG	83	CZ	7	6	2[C], 1[N], 3[O], 1[P],
HIS	84	NE2	73	6	28[N], 10[O], 3[P], 32[C],
HIS	84	CG	70	6	29[N], 7[O], 3[P], 31[C],
HIS	84	CE1	70	6	4[P], 27[N], 9[O], 30[C],
HIS	84	CD2	74	6	27[N], 8[O], 3[P], 36[C],
HIS	84	ND1	65	6	26[N], 9[O], 3[P], 27[C],
HIS	85	CE1	36	6	18[N], 18[C],
HIS	85	CD2	63	6	31[C], 30[N], 2[O],
HIS	85	ND1	43	6	24[C], 19[N],
HIS	85	NE2	46	6	26[C], 20[N],
HIS	85	CG	56	6	26[C], 30[N],
THR	86	OG1	7	6	7[N],
THR	86	CG2	7	6	7[N],
PHE	88	CE2	120	6	55[C], 3[S], 3[P], 29[O], 30[N],
PHE	88	CD1	111	6	30[N], 22[O], 1[P], 3[S], 55[C],
PHE	88	CD2	94	6	13[O], 30[N], 51[C],
PHE	88	CG	99	6	30[N], 15[O], 54[C],
PHE	88	CZ	142	6	41[O], 33[N], 5[P], 60[C], 3[S],
PHE	88	CE1	143	6	60[C], 3[S], 5[P], 42[O], 33[N],
MET	90	CE	146	6	29[N], 43[O], 5[P], 3[S], 66[C],
MET	90	CG	121	6	39[O], 23[N], 3[P], 53[C], 3[S],
MET	90	SD	117	6	20[N], 39[O], 3[P], 3[S], 52[C],
PHE	94	CG	1	6	1[O],
PHE	94	CE1	13	6	4[N], 1[O], 8[C],
PHE	94	CZ	11	6	6[C], 1[O], 4[N],
PHE	94	CD1	11	6	6[C], 4[N], 1[O],
PHE	94	CE2	1	6	1[O],
ASP	156	OD2	3	6	1[P], 2[O],
ASP	156	CG	5	6	3[O], 2[P],
ASP	156	OD1	8	6	5[O], 2[P], 1[C],
TRP	159	NE1	76	6	3[S], 29[C], 10[N], 30[O], 4[P],
TRP	159	CD1	65	6	23[C], 3[S], 28[O], 7[N], 4[P],
TRP	159	CZ3	39	6	12[C], 3[S], 15[O], 7[N], 2[P],
TRP	159	CZ2	53	6	3[S], 16[C], 7[N], 24[O], 3[P],
TRP	159	CG	50	6	3[P], 7[N], 22[O], 3[S], 15[C],
TRP	159	CE3	43	6	3[S], 12[C], 2[P], 7[N], 19[O],
TRP	159	CE2	56	6	7[N], 25[O], 3[P], 3[S], 18[C],
TRP	159	CD2	49	6	22[O], 7[N], 2[P], 15[C], 3[S],
ILE	161	CG1	15	6	4[O], 4[N], 7[C],
ILE	161	CG2	4	6	4[N],
ILE	161	CD1	7	6	2[O], 4[N], 1[P],
ASP	169	CG	29	6	3[N], 10[O], 2[P], 3[S], 11[C],
ASP	169	OD1	16	6	8[O], 3[N], 2[C], 3[S],
ASP	169	OD2	37	6	4[N], 15[O], 4[P], 3[S], 11[C],
GLU	171	OE2	91	6	7[P], 3[N], 44[O], 3[S], 34[C],
GLU	171	CG	46	6	3[S], 12[C], 5[P], 3[N], 23[O],
GLU	171	OE1	48	6	7[P], 3[N], 27[O], 3[S], 8[C],
GLU	171	CD	70	6	33[O], 3[N], 7[P], 24[C], 3[S],
PHE	173	CE2	14	6	11[O], 2[P], 1[C],
PHE	173	CZ	10	6	1[C], 8[O], 1[P],
PHE	173	CE1	6	6	6[O],
PHE	173	CD1	1	6	1[O],
PHE	173	CD2	3	6	3[O],
GLU	189	OE2	2	6	2[O],
GLU	189	OE1	3	6	2[O], 1[P],
GLU	189	CD	1	6	1[O],
GLU	195	CG	1	6	1[O],
ASN	196	ND2	3	6	2[O], 1[P],
ASN	196	CG	2	6	2[O],
GLU	197	OE2	2	6	1[O], 1[P],
GLU	197	OE1	1	6	1[O],
GLU	197	CD	1	6	1[O],
LEU	200	CD1	6	6	1[C], 1[P], 3[O], 1[N],
LEU	200	CG	4	6	1[C], 3[O],
LEU	200	CD2	2	6	2[O],
GLU	201	OE2	106	6	7[P], 46[O], 16[N], 34[C], 3[S],
GLU	201	CD	118	6	7[P], 16[N], 46[O], 3[S], 46[C],
GLU	201	CG	101	6	3[S], 36[C], 7[P], 9[N], 46[O],
GLU	201	OE1	133	6	3[S], 55[C], 7[P], 18[N], 50[O],
ILE	202	CG1	17	6	10[O], 7[C],
ILE	202	CG2	27	6	10[O], 17[C],
ILE	202	CD1	16	6	9[O], 7[C],
TRP	203	NE1	16	6	5[O], 11[C],
TRP	203	CG	28	6	17[C], 11[O],
TRP	203	CD2	4	6	4[O],
TRP	203	CD1	46	6	23[C], 3[N], 20[O],
TRP	203	CE2	1	6	1[O],
ASN	204	OD1	76	6	7[N], 34[O], 5[P], 3[S], 27[C],
ASN	204	CG	88	6	7[N], 41[O], 5[P], 3[S], 32[C],
ASN	204	ND2	86	6	32[C], 3[S], 39[O], 7[N], 5[P],
LEU	205	CD1	1	6	1[C],
LEU	205	CG	4	6	3[C], 1[O],
LEU	205	CD2	3	6	2[C], 1[O],
VAL	206	CG2	50	6	15[C], 3[S], 3[P], 22[O], 7[N],
VAL	206	CG1	22	6	4[O], 7[N], 11[C],
SER	208	OG	4	6	2[N], 2[C],
ASP	227	OD2	40	6	7[N], 14[O], 1[P], 3[S], 15[C],
ASP	227	OD1	32	6	8[O], 7[N], 14[C], 3[S],
ASP	227	CG	27	6	7[N], 6[O], 3[S], 11[C],
THR	228	CG2	7	6	6[C], 1[O],
THR	228	OG1	8	6	7[C], 1[O],
MET	230	CG	40	6	25[C], 15[O],
MET	230	CE	2	6	2[O],
MET	230	SD	11	6	9[O], 2[C],
GLU	233	OE2	25	6	12[N], 13[C],
GLU	233	OE1	77	6	27[N], 10[O], 40[C],
GLU	233	CG	25	6	13[C], 12[N],
GLU	233	CD	47	6	29[C], 18[N],
ARG	234	NE	121	6	4[P], 30[N], 31[O], 56[C],
ARG	234	CD	113	6	25[O], 29[N], 3[P], 56[C],
ARG	234	CG	94	6	51[C], 18[O], 24[N], 1[P],
ARG	234	CZ	133	6	56[C], 2[S], 39[O], 30[N], 6[P],
MET	235	CG	1	6	1[O],
ASN	245	ND2	64	6	5[O], 25[N], 34[C],
ASN	245	OD1	28	6	12[N], 4[O], 12[C],
ASN	245	CG	34	6	20[C], 1[O], 13[N],
PHE	246	CE2	1	6	1[N],
PHE	246	CZ	1	6	1[N],
PHE	251	CE1	1	6	1[C],
PHE	251	CE2	3	6	1[C], 2[N],
PHE	251	CZ	2	6	1[C], 1[N],
ASP	282	CG	8	6	1[C], 7[N],
ASP	282	OD2	3	6	1[C], 2[N],
ASP	282	OD1	24	6	12[N], 12[C],
Total = 143


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