Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C3_S1
Best Complexes choosen after comparative docking [pKd > 3] : 4 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C3_S1
Complex: PUR_A_3(1FKW) / Model_7(1FKW/A) = [4.9]	Download	600.01	16.54	MITKTLPLTDIHRHLDGNIRIQTILELGQQYNLDLPAYDIESLRPHVQVMDNQPDLLSFLSKLDWGVKVLASLDACKRIAFENMQDAAQQGLDYVELRFSPGYMGMAHQLPLEGVVEAVIAGVKEGSQAYGVKANLIGIMSRTFGQEACEKELNALLAHKNDIKALDLAGDELGFPGNLFIDHFKKARDAGWHITVHAGEAAGPESIWQAIEELGAERIGHGVKAVQDLKLLDYLAKHQIGIESCLTSNIQTNTVPSLAEHPLKTFLEHGVLATINTDDPAVEGIEIQHEYLTAAPLAGLSPEQIYTAQENGLKIAFLSEQEKDELRQKYQ
Complex: PRH_A_3(1FKX) / Model_10(1FKX/A) = [4.6]	Download	624.41	14.04	MITKTLPLTDIHRHLDGNIRIQTILELGQQYNLDLPAYDIESLRPHVQVMDNQPDLLSFLSKLDWGVKVLASLDACKRIAFENMQDAAQQGLDYVELRFSPGYMGMAHQLPLEGVVEAVIAGVKEGSQAYGVKANLIGIMSRTFGQEACEKELNALLAHKNDIKALDLAGDELGFPGNLFIDHFKKARDAGWHITVHAGEAAGPESIWQAIEELGAERIGHGVKAVQDLKLLDYLAKHQIGIESCLTSNIQTNTVPSLAEHPLKTFLEHGVLATINTDDPAVEGIEIQHEYLTAAPLAGLSPEQIYTAQENGLKIAFLSEQEKDELRQKYQ
Complex: EH9_A_3(2Z7G) / Model_30(2Z7G/A) = [4.3]	Download	872.88	17.92	MITKTLPLTDIHRHLDGNIRIQTILELGQQYNLDLPAYDIESLRPHVQVMDNQPDLLSFLSKLDWGVKVLASLDACKRIAFENMQDAAQQGLDYVELRFSPGYMGMAHQLPLEGVVEAVIAGVKEGSQAYGVKANLIGIMSRTFGQEACEKELNALLAHKNDIKALDLAGDELGFPGNLFIDHFKKARDAGWHITVHAGEAAGPESIWQAIEELGAERIGHGVKAVQDLKLLDYLAKHQIGIESCLTSNIQTNTVPSLAEHPLKTFLEHGVLATINTDDPAVEGIEIQHEYLTAAPLAGLSPEQIYTAQENGLKIAFLSEQEKDELRQKYQ
Complex: 3D1_A_2(3IAR) / Model_63(3IAR/A) = [4.3]	Download	450.08	13.86	MITKTLPLTDIHRHLDGNIRIQTILELGQQYNLDLPAYDIESLRPHVQVMDNQPDLLSFLSKLDWGVKVLASLDACKRIAFENMQDAAQQGLDYVELRFSPGYMGMAHQLPLEGVVEAVIAGVKEGSQAYGVKANLIGIMSRTFGQEACEKELNALLAHKNDIKALDLAGDELGFPGNLFIDHFKKARDAGWHITVHAGEAAGPESIWQAIEELGAERIGHGVKAVQDLKLLDYLAKHQIGIESCLTSNIQTNTVPSLAEHPLKTFLEHGVLATINTDDPAVEGIEIQHEYLTAAPLAGLSPEQIYTAQENGLKIAFLSEQEKDELRQKYQ
Consensus [pKd Mean = 4.53]	-	636 (s=151)	15 (s=1)	MITKTLPLTDIHRHLDGNIRIQTILELGQQYNLDLPAYDIESLRPHVQVMDNQPDLLSFLSKLDWGVKVLASLDACKRIAFENMQDAAQQGLDYVELRFSPGYMGMAHQLPLEGVVEAVIAGVKEGSQAYGVKANLIGIMSRTFGQEACEKELNALLAHKNDIKALDLAGDELGFPGNLFIDHFKKARDAGWHITVHAGEAAGPESIWQAIEELGAERIGHGVKAVQDLKLLDYLAKHQIGIESCLTSNIQTNTVPSLAEHPLKTFLEHGVLATINTDDPAVEGIEIQHEYLTAAPLAGLSPEQIYTAQENGLKIAFLSEQEKDELRQKYQ

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
HIS	12	ND1	8	4	4[N], 3[C], 1[O],
HIS	12	CD2	30	4	12[N], 1[O], 17[C],
HIS	12	CG	7	4	3[C], 1[O], 3[N],
HIS	12	NE2	42	4	18[N], 20[C], 4[O],
HIS	12	CE1	29	4	13[N], 15[C], 1[O],
HIS	14	CG	71	4	40[C], 13[O], 18[N],
HIS	14	CD2	71	4	18[N], 13[O], 40[C],
HIS	14	CE1	73	4	18[N], 42[C], 13[O],
HIS	14	ND1	73	4	18[N], 42[C], 13[O],
HIS	14	NE2	71	4	40[C], 13[O], 18[N],
LEU	15	CG	4	4	4[O],
ASP	16	CG	55	4	9[N], 34[C], 12[O],
ASP	16	OD1	58	4	9[N], 37[C], 12[O],
ASP	16	OD2	57	4	34[C], 12[O], 11[N],
LEU	56	CD1	41	4	25[C], 1[O], 15[N],
LEU	56	CG	32	4	1[O], 18[C], 13[N],
LEU	56	CD2	28	4	12[N], 1[O], 15[C],
PHE	59	CE1	51	4	18[N], 3[O], 30[C],
PHE	59	CG	45	4	26[C], 2[O], 17[N],
PHE	59	CD2	57	4	5[O], 34[C], 18[N],
PHE	59	CE2	64	4	8[O], 38[C], 18[N],
PHE	59	CZ	67	4	10[O], 39[C], 18[N],
PHE	59	CD1	43	4	1[O], 26[C], 16[N],
LEU	60	CD1	52	4	12[N], 32[C], 8[O],
LEU	60	CD2	59	4	13[N], 12[O], 34[C],
LEU	60	CG	53	4	13[N], 31[C], 9[O],
LEU	63	CD1	66	4	40[C], 12[O], 14[N],
LEU	63	CG	59	4	12[O], 37[C], 10[N],
LEU	63	CD2	58	4	9[N], 37[C], 12[O],
ASP	64	OD2	2	4	2[C],
ASP	64	OD1	3	4	3[O],
VAL	67	CG2	17	4	12[C], 5[O],
VAL	67	CG1	5	4	3[O], 2[C],
LEU	97	CD1	1	4	1[O],
ARG	98	CG	45	4	9[N], 28[C], 8[O],
ARG	98	CZ	3	4	1[C], 1[O], 1[N],
ARG	98	NE	13	4	2[N], 7[O], 4[C],
ARG	98	CD	50	4	28[C], 8[O], 14[N],
PHE	99	CG	13	4	4[O], 9[C],
PHE	99	CD2	8	4	4[C], 4[O],
PHE	99	CD1	8	4	4[O], 4[C],
SER	100	OG	29	4	17[C], 12[O],
PRO	101	CD	4	4	4[C],
TYR	103	CD1	28	4	20[C], 8[O],
TYR	103	CG	37	4	12[O], 23[C], 2[N],
TYR	103	CE2	49	4	6[N], 12[O], 31[C],
TYR	103	CD2	45	4	5[N], 28[C], 12[O],
TYR	103	CZ	39	4	3[N], 10[O], 26[C],
TYR	103	CE1	30	4	21[C], 9[O],
MET	104	CG	4	4	2[O], 2[C],
MET	104	SD	4	4	2[C], 2[O],
ILE	139	CG2	54	4	33[C], 12[O], 9[N],
ILE	139	CD1	68	4	15[N], 13[O], 40[C],
ILE	139	CG1	51	4	31[C], 11[O], 9[N],
SER	141	OG	36	4	3[N], 11[O], 22[C],
ARG	142	NE	9	4	6[N], 3[C],
ARG	142	CG	7	4	4[C], 3[N],
ARG	142	CZ	1	4	1[C],
ARG	142	CD	6	4	3[C], 3[N],
ASP	167	OD2	43	4	24[C], 7[O], 12[N],
ASP	167	OD1	8	4	5[C], 1[O], 2[N],
ASP	167	CG	14	4	2[N], 5[C], 7[O],
ASP	171	CG	5	4	4[C], 1[N],
ASP	171	OD1	4	4	3[C], 1[N],
GLU	172	OE1	7	4	3[N], 4[C],
GLU	172	CG	6	4	3[N], 3[C],
GLU	172	CD	6	4	3[C], 3[N],
HIS	197	CG	44	4	4[O], 23[C], 17[N],
HIS	197	CE1	62	4	8[O], 36[C], 18[N],
HIS	197	NE2	63	4	18[N], 8[O], 37[C],
HIS	197	CD2	49	4	5[O], 26[C], 18[N],
HIS	197	ND1	56	4	18[N], 30[C], 8[O],
GLU	200	OE2	33	4	15[N], 1[O], 17[C],
GLU	200	CD	31	4	14[N], 1[O], 16[C],
GLU	200	CG	19	4	8[N], 10[C], 1[O],
GLU	200	OE1	37	4	17[N], 1[O], 19[C],
HIS	221	CG	14	4	5[N], 1[O], 8[C],
HIS	221	CD2	26	4	13[C], 1[O], 12[N],
HIS	221	CE1	26	4	1[O], 13[C], 12[N],
HIS	221	ND1	14	4	5[N], 1[O], 8[C],
HIS	221	NE2	34	4	18[C], 1[O], 15[N],
CYS	245	SG	6	4	2[N], 3[C], 1[O],
SER	248	OG	20	4	9[C], 1[O], 10[N],
ASN	249	OD1	2	4	1[O], 1[N],
THR	252	OG1	9	4	5[N], 3[C], 1[O],
THR	252	CG2	21	4	9[N], 11[C], 1[O],
THR	254	OG1	6	4	3[N], 1[O], 2[C],
THR	254	CG2	1	4	1[N],
ASP	278	OD2	41	4	18[N], 1[O], 22[C],
ASP	278	CG	41	4	22[C], 1[O], 18[N],
ASP	278	OD1	53	4	18[N], 27[C], 8[O],
ASP	279	OD2	66	4	16[N], 13[O], 37[C],
ASP	279	OD1	58	4	33[C], 9[O], 16[N],
ASP	279	CG	61	4	10[O], 35[C], 16[N],
VAL	282	CG2	10	4	5[C], 5[N],
VAL	282	CG1	3	4	3[N],
GLU	283	OE2	11	4	5[N], 5[C], 1[O],
GLU	283	CD	1	4	1[N],
Total = 98


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