Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_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 C1_S1
Complex: CMK_A_4(1GQC) / Model_20(1GQC/A) = [7.5]	Download	1310.95	8.90	MKHIVIPARFSSSRLPGKPLLLIHDRPMILRVVDQAKKVEGFDDLCVATDDERIAEICRAEGVDVVLTSADHPSGTDRLSEVARIKGWDADDIIVNVQGDEPLLPAQLVQQVAKLLVDKPNCSMSTLCEPIHALDEFQRDSIVKVVMSKQNEALYFSRATIPYDRDSAKQAEPTLHSQAFRHLGLYAYRVSLLQEYVTWEMGKLEKLESLEQLRVLENGHRIAIAVAEANLPPGVDTQADLDRLNNMPVESFE
Complex: CTP_C_12(2Y6P) / Model_31(2Y6P/C) = [7.2]	Download	1272.26	11.76	MKHIVIPARFSSSRLPGKPLLLIHDRPMILRVVDQAKKVEGFDDLCVATDDERIAEICRAEGVDVVLTSADHPSGTDRLSEVARIKGWDADDIIVNVQGDEPLLPAQLVQQVAKLLVDKPNCSMSTLCEPIHALDEFQRDSIVKVVMSKQNEALYFSRATIPYDRDSAKQAEPTLHSQAFRHLGLYAYRVSLLQEYVTWEMGKLEKLESLEQLRVLENGHRIAIAVAEANLPPGVDTQADLDRLNNMPVESFE
Complex: CDP_B_4(1H7H) / Model_26(1H7H/B) = [5.4]	Download	1041.72	5.61	MKHIVIPARFSSSRLPGKPLLLIHDRPMILRVVDQAKKVEGFDDLCVATDDERIAEICRAEGVDVVLTSADHPSGTDRLSEVARIKGWDADDIIVNVQGDEPLLPAQLVQQVAKLLVDKPNCSMSTLCEPIHALDEFQRDSIVKVVMSKQNEALYFSRATIPYDRDSAKQAEPTLHSQAFRHLGLYAYRVSLLQEYVTWEMGKLEKLESLEQLRVLENGHRIAIAVAEANLPPGVDTQADLDRLNNMPVESFE
Complex: C5P_B_6(1GQC) / Model_29(1GQC/B) = [4.6]	Download	1036.94	8.95	MKHIVIPARFSSSRLPGKPLLLIHDRPMILRVVDQAKKVEGFDDLCVATDDERIAEICRAEGVDVVLTSADHPSGTDRLSEVARIKGWDADDIIVNVQGDEPLLPAQLVQQVAKLLVDKPNCSMSTLCEPIHALDEFQRDSIVKVVMSKQNEALYFSRATIPYDRDSAKQAEPTLHSQAFRHLGLYAYRVSLLQEYVTWEMGKLEKLESLEQLRVLENGHRIAIAVAEANLPPGVDTQADLDRLNNMPVESFE
Consensus [pKd Mean = 6.18]	-	1165 (s=126)	8 (s=2)	MKHIVIPARFSSSRLPGKPLLLIHDRPMILRVVDQAKKVEGFDDLCVATDDERIAEICRAEGVDVVLTSADHPSGTDRLSEVARIKGWDADDIIVNVQGDEPLLPAQLVQQVAKLLVDKPNCSMSTLCEPIHALDEFQRDSIVKVVMSKQNEALYFSRATIPYDRDSAKQAEPTLHSQAFRHLGLYAYRVSLLQEYVTWEMGKLEKLESLEQLRVLENGHRIAIAVAEANLPPGVDTQADLDRLNNMPVESFE

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	6	CG2	3	4	3[O],
ILE	6	C	2	4	2[O],
PRO	7	CG	36	4	4[N], 19[C], 13[O],
PRO	7	O	42	4	4[N], 22[C], 16[O],
PRO	7	C	40	4	4[N], 16[O], 20[C],
PRO	7	CA	39	4	3[N], 16[O], 20[C],
PRO	7	CD	20	4	10[C], 10[O],
PRO	7	CB	46	4	23[C], 16[O], 7[N],
PRO	7	N	15	4	11[O], 4[C],
ALA	8	C	29	4	3[N], 12[O], 14[C],
ALA	8	CA	32	4	15[C], 14[O], 3[N],
ALA	8	N	36	4	18[C], 15[O], 3[N],
ALA	8	CB	13	4	8[O], 5[C],
ALA	8	O	7	4	7[O],
ARG	9	N	41	4	19[C], 14[O], 8[N],
ARG	9	NE	54	4	12[N], 3[P], 22[C], 17[O],
ARG	9	CZ	40	4	15[C], 10[O], 4[P], 11[N],
ARG	9	O	10	4	4[C], 6[O],
ARG	9	CD	57	4	17[O], 25[C], 12[N], 3[P],
ARG	9	CG	56	4	16[O], 27[C], 12[N], 1[P],
ARG	9	C	12	4	4[C], 8[O],
ARG	9	CA	29	4	8[N], 9[O], 12[C],
ARG	9	CB	45	4	12[N], 24[C], 9[O],
PHE	10	N	3	4	3[O],
PHE	10	C	1	4	1[O],
SER	11	O	12	4	9[O], 3[P],
SER	11	N	1	4	1[O],
SER	11	C	4	4	1[P], 3[O],
SER	11	CA	1	4	1[O],
SER	12	N	7	4	2[P], 5[O],
SER	12	CA	11	4	2[P], 9[O],
SER	12	O	5	4	4[O], 1[P],
SER	12	CB	13	4	3[P], 10[O],
SER	12	C	9	4	2[P], 7[O],
SER	12	OG	11	4	3[P], 8[O],
SER	13	CA	5	4	1[P], 4[O],
SER	13	O	2	4	2[O],
SER	13	C	4	4	1[P], 3[O],
SER	13	CB	5	4	4[O], 1[P],
SER	13	OG	5	4	4[O], 1[P],
SER	13	N	9	4	7[O], 2[P],
ARG	14	CA	4	4	1[P], 3[O],
ARG	14	CG	4	4	1[P], 3[O],
ARG	14	N	5	4	4[O], 1[P],
ARG	14	NE	6	4	1[P], 5[O],
ARG	14	O	1	4	1[O],
ARG	14	CB	5	4	1[P], 4[O],
ARG	14	CZ	8	4	6[O], 2[P],
ARG	14	C	2	4	1[O], 1[P],
ARG	14	CD	4	4	3[O], 1[P],
LEU	15	N	3	4	1[P], 2[O],
LEU	15	CA	1	4	1[O],
LEU	15	O	2	4	2[O],
LYS	18	CD	11	4	8[O], 1[C], 2[P],
LYS	18	NZ	36	4	6[P], 21[O], 9[C],
LYS	18	CE	26	4	5[P], 4[C], 17[O],
LYS	18	CG	1	4	1[O],
LYS	18	CB	2	4	2[O],
PRO	19	CD	1	4	1[O],
PRO	19	CG	2	4	2[O],
ALA	48	O	4	4	4[O],
ALA	70	O	3	4	3[N],
ASP	71	C	1	4	1[N],
HIS	72	CA	11	4	8[N], 3[C],
HIS	72	O	19	4	1[O], 10[C], 8[N],
HIS	72	N	4	4	4[N],
HIS	72	CB	14	4	8[N], 1[O], 5[C],
HIS	72	C	13	4	5[C], 8[N],
PRO	73	CB	4	4	4[N],
PRO	73	N	12	4	8[N], 4[C],
PRO	73	O	23	4	14[C], 9[N],
PRO	73	CA	16	4	8[C], 8[N],
PRO	73	CD	4	4	4[N],
PRO	73	C	22	4	8[N], 14[C],
SER	74	CB	24	4	10[N], 13[C], 1[O],
SER	74	O	36	4	6[O], 18[C], 12[N],
SER	74	N	30	4	12[N], 16[C], 2[O],
SER	74	C	40	4	8[O], 20[C], 12[N],
SER	74	CA	35	4	12[N], 6[O], 17[C],
GLY	75	O	13	4	2[N], 5[C], 6[O],
GLY	75	C	27	4	8[O], 11[C], 8[N],
GLY	75	N	51	4	29[C], 10[O], 12[N],
GLY	75	CA	52	4	11[N], 9[O], 32[C],
THR	76	N	4	4	3[O], 1[C],
ARG	78	N	3	4	2[O], 1[N],
ARG	78	CZ	24	4	12[N], 8[C], 4[O],
ARG	78	CA	3	4	3[O],
ARG	78	CB	13	4	5[N], 4[O], 4[C],
ARG	78	CG	12	4	4[C], 4[O], 4[N],
ARG	78	NE	34	4	16[C], 6[O], 12[N],
ARG	78	CD	16	4	4[O], 5[C], 7[N],
ASN	96	OD1	3	4	2[C], 1[O],
ASN	96	ND2	2	4	1[O], 1[C],
VAL	97	C	2	4	2[O],
VAL	97	O	5	4	1[C], 4[O],
GLN	98	CA	19	4	7[O], 12[C],
GLN	98	C	13	4	9[C], 4[O],
GLN	98	CG	23	4	11[O], 11[C], 1[P],
GLN	98	O	4	4	4[O],
GLN	98	OE1	42	4	21[O], 19[C], 2[P],
GLN	98	NE2	30	4	1[P], 12[O], 17[C],
GLN	98	CD	37	4	18[O], 17[C], 2[P],
GLN	98	N	6	4	2[C], 4[O],
GLN	98	CB	21	4	12[C], 9[O],
GLY	99	CA	17	4	10[C], 7[O],
GLY	99	C	11	4	6[C], 5[O],
GLY	99	O	5	4	1[C], 4[O],
GLY	99	N	29	4	11[O], 18[C],
ASP	100	OD2	46	4	24[O], 16[C], 6[P],
ASP	100	N	17	4	5[O], 12[C],
ASP	100	CG	38	4	16[C], 17[O], 5[P],
ASP	100	OD1	32	4	15[O], 13[C], 4[P],
ASP	100	CB	20	4	1[P], 9[O], 10[C],
ASP	100	CA	7	4	4[O], 3[C],
GLU	101	OE1	1	4	1[O],
SER	141	O	3	4	1[C], 2[O],
SER	141	C	1	4	1[O],
ILE	142	C	1	4	1[O],
ILE	142	CA	1	4	1[O],
VAL	143	CB	5	4	2[O], 3[C],
VAL	143	N	3	4	1[C], 2[O],
VAL	143	CG1	5	4	2[O], 3[C],
VAL	143	C	2	4	2[O],
VAL	143	O	1	4	1[O],
VAL	143	CG2	12	4	5[O], 7[C],
VAL	143	CA	4	4	2[C], 2[O],
PHE	156	CB	1	4	1[O],
PHE	156	CD2	1	4	1[O],
PHE	156	CE2	1	4	1[O],
PHE	156	CG	1	4	1[O],
ARG	158	CZ	6	4	2[O], 4[C],
ARG	158	NE	3	4	1[C], 2[O],
HIS	182	CG	5	4	3[C], 2[O],
HIS	182	CE1	8	4	4[O], 4[C],
HIS	182	CD2	3	4	1[O], 2[C],
HIS	182	CB	4	4	2[O], 2[C],
HIS	182	O	4	4	2[C], 2[O],
HIS	182	ND1	8	4	4[C], 4[O],
HIS	182	C	4	4	2[C], 2[O],
HIS	182	CA	3	4	2[O], 1[C],
HIS	182	NE2	3	4	2[C], 1[O],
LEU	183	CA	2	4	1[O], 1[C],
LEU	183	C	3	4	2[C], 1[O],
LEU	183	N	2	4	1[C], 1[O],
LEU	183	O	2	4	2[C],
GLY	184	N	6	4	3[O], 3[C],
GLY	184	C	4	4	2[O], 2[C],
GLY	184	CA	8	4	4[C], 4[O],
GLY	184	O	5	4	3[C], 2[O],
LEU	185	N	1	4	1[C],
TYR	186	CE2	2	4	1[C], 1[O],
TYR	186	CE1	7	4	3[O], 4[C],
TYR	186	CZ	6	4	2[O], 4[C],
TYR	186	CD1	1	4	1[O],
SER	209	CA	1	4	1[O],
SER	209	C	5	4	3[C], 2[O],
SER	209	O	8	4	2[O], 6[C],
SER	209	CB	1	4	1[O],
SER	209	OG	2	4	2[O],
LEU	210	C	4	4	2[O], 2[C],
LEU	210	O	3	4	2[C], 1[O],
LEU	210	CG	7	4	3[O], 4[C],
LEU	210	CA	8	4	4[O], 4[C],
LEU	210	N	3	4	2[C], 1[O],
LEU	210	CD2	15	4	8[C], 7[O],
LEU	210	CD1	3	4	2[C], 1[O],
LEU	210	CB	6	4	3[C], 3[O],
GLU	211	CB	5	4	2[O], 3[C],
GLU	211	CA	4	4	2[C], 2[O],
GLU	211	OE1	7	4	3[O], 4[C],
GLU	211	CD	11	4	6[C], 5[O],
GLU	211	N	6	4	2[O], 4[C],
GLU	211	OE2	18	4	1[P], 9[C], 8[O],
GLU	211	C	3	4	1[C], 2[O],
GLU	211	CG	6	4	2[O], 4[C],
GLN	212	OE1	9	4	5[C], 4[O],
GLN	212	NE2	10	4	5[C], 5[O],
GLN	212	CB	3	4	1[C], 2[O],
GLN	212	N	4	4	2[C], 2[O],
GLN	212	CD	8	4	3[O], 5[C],
GLN	212	CG	4	4	2[C], 2[O],
GLN	212	CA	1	4	1[O],
VAL	235	C	1	4	1[O],
VAL	235	O	2	4	2[O],
ASP	236	OD2	14	4	4[P], 10[O],
ASP	236	CG	10	4	9[O], 1[P],
ASP	236	CB	3	4	3[O],
ASP	236	C	1	4	1[O],
ASP	236	OD1	10	4	1[P], 8[O], 1[C],
ASP	236	CA	3	4	3[O],
ASP	236	O	1	4	1[O],
Total = 191


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