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: NXX_A_8(2QTR) / Model_7(2QTR/A) = [11.0]	Download	1150.63	27.73	MTIELLTPFTKVELEPEIKEKKRKQVGILGGNFNPVHNAHLIVADQVRQQLGLDQVLLMPEYQPPHVDKKETIPEHHRLKMLELAIEGIDGLVIETIELERKGISYTYDTMKILTEKNPDTDYYFIIGADMVDYLPKWYRIDELVDMVQFVGVQRPRYKVGTSYPVIWVDVPLMDISSSMVRDFLAQGRKPNFLLPQPVLDYIEKEGLY
Complex: DND_D_11(3E27) / Model_29(3E27/D) = [8.3]	Download	1128.04	31.09	MTIELLTPFTKVELEPEIKEKKRKQVGILGGNFNPVHNAHLIVADQVRQQLGLDQVLLMPEYQPPHVDKKETIPEHHRLKMLELAIEGIDGLVIETIELERKGISYTYDTMKILTEKNPDTDYYFIIGADMVDYLPKWYRIDELVDMVQFVGVQRPRYKVGTSYPVIWVDVPLMDISSSMVRDFLAQGRKPNFLLPQPVLDYIEKEGLY
Complex: LJZ_A_5(3MLB) / Model_10(3MLB/A) = [6.0]	Download	1744.15	29.78	MTIELLTPFTKVELEPEIKEKKRKQVGILGGNFNPVHNAHLIVADQVRQQLGLDQVLLMPEYQPPHVDKKETIPEHHRLKMLELAIEGIDGLVIETIELERKGISYTYDTMKILTEKNPDTDYYFIIGADMVDYLPKWYRIDELVDMVQFVGVQRPRYKVGTSYPVIWVDVPLMDISSSMVRDFLAQGRKPNFLLPQPVLDYIEKEGLY
Complex: JJZ_A_3(3MLA) / Model_9(3MLA/A) = [5.4]	Download	1710.66	29.36	MTIELLTPFTKVELEPEIKEKKRKQVGILGGNFNPVHNAHLIVADQVRQQLGLDQVLLMPEYQPPHVDKKETIPEHHRLKMLELAIEGIDGLVIETIELERKGISYTYDTMKILTEKNPDTDYYFIIGADMVDYLPKWYRIDELVDMVQFVGVQRPRYKVGTSYPVIWVDVPLMDISSSMVRDFLAQGRKPNFLLPQPVLDYIEKEGLY
Complex: NCN_B_5(2QTN) / Model_32(2QTN/B) = [4.7]	Download	1189.49	24.80	MTIELLTPFTKVELEPEIKEKKRKQVGILGGNFNPVHNAHLIVADQVRQQLGLDQVLLMPEYQPPHVDKKETIPEHHRLKMLELAIEGIDGLVIETIELERKGISYTYDTMKILTEKNPDTDYYFIIGADMVDYLPKWYRIDELVDMVQFVGVQRPRYKVGTSYPVIWVDVPLMDISSSMVRDFLAQGRKPNFLLPQPVLDYIEKEGLY
Consensus [pKd Mean = 7.08]	-	1384 (s=280)	28 (s=2)	MTIELLTPFTKVELEPEIKEKKRKQVGILGGNFNPVHNAHLIVADQVRQQLGLDQVLLMPEYQPPHVDKKETIPEHHRLKMLELAIEGIDGLVIETIELERKGISYTYDTMKILTEKNPDTDYYFIIGADMVDYLPKWYRIDELVDMVQFVGVQRPRYKVGTSYPVIWVDVPLMDISSSMVRDFLAQGRKPNFLLPQPVLDYIEKEGLY

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	28	CG1	3	5	3[O],
ILE	28	CG2	6	5	3[O], 1[N], 2[C],
ILE	28	CD1	8	5	3[O], 5[C],
LEU	29	CG	64	5	2[P], 37[C], 17[O], 6[N],
LEU	29	CD2	54	5	2[P], 8[N], 12[O], 31[C],
LEU	29	CD1	77	5	2[P], 42[C], 8[N], 23[O],
ASN	32	ND2	44	5	1[N], 23[O], 15[C], 5[P],
ASN	32	OD1	50	5	2[N], 25[O], 18[C], 5[P],
ASN	32	CG	47	5	5[P], 16[C], 1[N], 25[O],
PHE	33	CE1	39	5	16[O], 2[N], 17[C], 4[P],
PHE	33	CG	20	5	11[O], 6[C], 3[P],
PHE	33	CE2	44	5	22[C], 4[N], 14[O], 4[P],
PHE	33	CD1	30	5	4[P], 16[O], 10[C],
PHE	33	CD2	28	5	10[O], 1[N], 14[C], 3[P],
PHE	33	CZ	50	5	4[P], 2[N], 18[O], 26[C],
ASN	34	CG	2	5	2[O],
VAL	36	CG1	1	5	1[O],
VAL	36	CG2	5	5	2[C], 2[O], 1[P],
HIS	37	CE1	42	5	10[N], 9[O], 21[C], 2[P],
HIS	37	CG	24	5	1[P], 8[C], 7[O], 8[N],
HIS	37	ND1	32	5	1[P], 10[N], 7[O], 14[C],
HIS	37	CD2	29	5	8[O], 7[N], 12[C], 2[P],
HIS	37	NE2	41	5	9[O], 10[N], 20[C], 2[P],
HIS	40	CG	52	5	2[P], 10[N], 12[O], 28[C],
HIS	40	CD2	69	5	4[P], 33[C], 12[N], 18[O],
HIS	40	ND1	41	5	2[P], 8[N], 10[O], 21[C],
HIS	40	NE2	73	5	4[P], 34[C], 12[N], 22[O],
HIS	40	CE1	43	5	3[P], 11[O], 8[N], 21[C],
ILE	42	CG2	8	5	4[N], 4[C],
ILE	42	CG1	6	5	4[N], 2[C],
ILE	42	CD1	9	5	4[N], 5[C],
VAL	43	CG1	31	5	7[N], 3[O], 20[C],
VAL	43	CG2	28	5	2[O], 5[N], 20[C],
VAL	47	CG2	5	5	4[C],
LEU	58	CD2	3	5	3[C],
MET	59	CE	14	5	6[C], 7[O], 1[N],
MET	59	CG	15	5	8[O], 7[C],
MET	59	SD	19	5	11[C], 8[O],
PRO	60	CD	1	5	1[O],
GLU	61	CD	83	5	5[P], 41[C], 9[N], 28[O],
GLU	61	OE1	86	5	8[N], 29[O], 44[C], 5[P],
GLU	61	CG	67	5	3[P], 25[O], 8[N], 31[C],
GLU	61	OE2	90	5	9[N], 28[O], 48[C], 4[P],
PRO	64	CG	16	5	2[P], 10[O], 4[C],
PRO	64	CD	9	5	3[C], 5[O], 1[P],
PRO	65	CD	42	5	2[P], 22[C], 16[O], 2[N],
PRO	65	CG	39	5	1[P], 22[C], 2[N], 14[O],
HIS	66	NE2	51	5	2[N], 21[O], 24[C], 4[P],
HIS	66	CG	43	5	2[P], 2[N], 17[O], 22[C],
HIS	66	ND1	47	5	22[C], 2[N], 19[O], 4[P],
HIS	66	CD2	44	5	4[P], 22[C], 16[O], 2[N],
HIS	66	CE1	53	5	23[C], 2[N], 24[O], 4[P],
VAL	67	CG1	13	5	4[C], 7[O], 2[P],
VAL	67	CG2	18	5	10[O], 6[C], 2[P],
LYS	70	NZ	2	5	2[O],
ARG	78	NE	1	5	1[O],
GLU	98	CD	30	5	2[N], 11[O], 17[C],
GLU	98	OE2	36	5	19[C], 13[O], 4[N],
GLU	98	CG	12	5	6[O], 6[C],
GLU	98	OE1	38	5	19[C], 5[N], 14[O],
ILE	104	CG1	11	5	7[C], 1[N], 3[O],
ILE	104	CG2	19	5	11[C], 8[O],
ILE	104	CD1	12	5	1[N], 3[O], 8[C],
SER	105	OG	11	5	5[C], 6[O],
TYR	106	CE1	14	5	6[O], 8[C],
TYR	106	CZ	15	5	6[O], 9[C],
TYR	106	CE2	24	5	1[N], 6[O], 17[C],
TYR	106	CD1	19	5	12[C], 1[N], 6[O],
TYR	106	CD2	30	5	8[O], 2[N], 20[C],
TYR	106	CG	23	5	1[N], 8[O], 14[C],
THR	107	OG1	79	5	1[P], 49[C], 22[O], 7[N],
THR	107	CG2	62	5	38[C], 17[O], 7[N],
TYR	108	CG	3	5	3[O],
TYR	108	CD1	1	5	1[O],
TYR	108	CD2	1	5	1[O],
ASP	109	CG	3	5	3[O],
ASP	109	OD1	3	5	3[O],
THR	110	CG2	3	5	3[O],
THR	110	OG1	10	5	9[O], 1[C],
MET	111	SD	1	5	1[O],
MET	111	CG	1	5	1[O],
PHE	125	CE1	50	5	9[N], 14[O], 27[C],
PHE	125	CD2	59	5	34[C], 16[O], 9[N],
PHE	125	CD1	36	5	21[C], 10[O], 5[N],
PHE	125	CE2	76	5	1[P], 46[C], 20[O], 9[N],
PHE	125	CG	40	5	5[N], 13[O], 22[C],
PHE	125	CZ	75	5	1[P], 43[C], 22[O], 9[N],
ILE	126	CG1	15	5	2[O], 2[N], 10[C],
ILE	126	CG2	43	5	27[C], 6[N], 8[O],
ILE	126	CD1	12	5	2[N], 9[C],
ILE	127	CD1	42	5	23[C], 4[N], 13[O], 1[P],
ILE	127	CG1	54	5	34[C], 4[N], 13[O], 1[P],
ILE	127	CG2	84	5	8[N], 19[O], 54[C], 1[P],
ASP	130	OD1	54	5	4[P], 8[N], 17[O], 24[C],
ASP	130	CG	58	5	4[P], 28[C], 17[O], 8[N],
ASP	130	OD2	60	5	4[P], 28[C], 19[O], 8[N],
MET	131	SD	130	5	5[P], 11[N], 34[O], 78[C],
MET	131	CG	136	5	35[O], 13[N], 81[C], 5[P],
MET	131	CE	121	5	9[N], 29[O], 76[C], 5[P],
VAL	132	CG2	4	5	4[O],
TYR	134	CD2	44	5	7[O], 4[N], 32[C],
TYR	134	CZ	39	5	5[N], 4[O], 29[C],
TYR	134	CE1	40	5	5[O], 4[N], 30[C],
TYR	134	CD1	46	5	4[N], 7[O], 34[C],
TYR	134	CG	50	5	6[O], 5[N], 38[C],
TYR	134	CE2	39	5	27[C], 4[N], 7[O],
LEU	135	CD1	8	5	1[O], 1[N], 6[C],
LEU	135	CD2	47	5	37[C], 6[N], 4[O],
LEU	135	CG	5	5	4[C], 1[N],
PRO	136	CD	1	5	1[C],
LYS	137	NZ	7	5	4[C], 2[N], 1[O],
LYS	137	CG	18	5	15[C], 2[N], 1[O],
LYS	137	CD	20	5	17[C], 2[N], 1[O],
LYS	137	CE	12	5	1[O], 2[N], 9[C],
TRP	138	CD2	90	5	60[C], 8[N], 22[O],
TRP	138	CE2	101	5	2[P], 28[O], 8[N], 63[C],
TRP	138	CZ3	94	5	61[C], 24[O], 8[N], 1[P],
TRP	138	NE1	97	5	62[C], 9[N], 25[O], 1[P],
TRP	138	CD1	77	5	9[N], 13[O], 55[C],
TRP	138	CG	73	5	51[C], 14[O], 8[N],
TRP	138	CZ2	113	5	68[C], 31[O], 10[N], 3[P],
TRP	138	CE3	87	5	59[C], 21[O], 7[N],
TYR	139	CG	13	5	6[O], 7[C],
TYR	139	CZ	5	5	5[O],
TYR	139	CE1	6	5	1[C], 5[O],
TYR	139	CD1	10	5	4[C], 6[O],
TYR	139	CD2	11	5	6[O], 5[C],
TYR	139	CE2	8	5	6[O], 2[C],
ARG	140	CG	2	5	2[O],
ILE	141	CD1	3	5	2[O], 1[C],
ILE	141	CG1	4	5	2[C], 2[O],
LEU	144	CG	6	5	3[O], 3[C],
LEU	144	CD1	3	5	3[O],
LEU	144	CD2	30	5	16[C], 4[N], 10[O],
PHE	150	CE2	23	5	8[O], 5[N], 10[C],
PHE	150	CD1	1	5	1[O],
PHE	150	CD2	8	5	3[O], 5[C],
PHE	150	CE1	5	5	1[N], 1[O], 3[C],
PHE	150	CZ	14	5	6[C], 5[O], 3[N],
VAL	153	CG2	39	5	5[O], 10[N], 23[C],
VAL	153	CG1	20	5	4[N], 15[C],
GLN	154	CG	1	5	1[C],
ARG	155	CZ	44	5	2[P], 12[O], 10[N], 20[C],
ARG	155	NE	38	5	18[C], 10[O], 10[N],
ARG	155	CG	27	5	14[C], 3[O], 10[N],
ARG	155	CD	32	5	6[O], 10[N], 16[C],
PRO	156	CG	8	5	4[C], 4[N],
PRO	156	CD	14	5	8[C], 6[N],
ARG	157	CZ	2	5	1[C], 1[N],
TYR	158	CD2	1	5	1[O],
TYR	158	CZ	1	5	1[O],
TYR	158	CG	2	5	2[O],
TYR	158	CE2	1	5	1[O],
TYR	158	CE1	8	5	4[C], 2[O], 2[N],
TYR	158	CD1	11	5	5[C], 4[N], 2[O],
VAL	171	CG2	8	5	3[C], 4[N],
VAL	171	CG1	1	5	1[C],
LEU	173	CD2	7	5	4[N], 3[C],
LEU	173	CD1	3	5	2[N], 1[C],
LEU	173	CG	7	5	4[N], 3[C],
MET	174	SD	6	5	2[C], 4[N],
MET	174	CG	12	5	6[N], 6[C],
MET	174	CE	2	5	2[N],
ASP	175	CG	2	5	2[N],
ASP	175	OD1	4	5	2[C], 2[N],
ILE	176	CG1	10	5	4[C], 6[N],
ILE	176	CG2	12	5	6[C], 6[N],
ILE	176	CD1	4	5	2[C], 2[N],
SER	177	OG	10	5	5[C], 4[N], 1[O],
SER	178	OG	27	5	3[P], 7[C], 4[N], 13[O],
SER	179	OG	3	5	3[O],
MET	180	SD	1	5	1[N],
ARG	182	CZ	2	5	2[O],
ARG	182	NE	1	5	1[O],
Total = 174


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