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: 5RF_A_2(5EQH) / Model_2(5EQH/A) = [7.1]	Download	1492.55	28.91	MEPSSKKLTGRLMLAVGGAVLGSLQFGYNTGVINAPQKVIEEFYNQTWVHRYGESILPTTLTTLWSLSVAIFSVGGMIGSFSVGLFVNRFGRRNSMLMMNLLAFVSAVLMGFSKLGKSFEMLILGRFIIGVYCGLTTGFVPMYVGEVSPTALRGALGTLHQLGIVVGILIAQVFGLDSIMGNKDLWPLLLSIIFIPALLQCIVLPFCPESPRFLLINRNEENRAKSVLKKLRGTADVTHDLQEMKEESRQMMREKKVTILELFRSPAYRQPILIAVVLQLSQQLSGINAVFYYSTSIFEKAGVQQPVYATIGSGIVNTAFTVVSLFVVERAGRRTLHLIGLAGMAGCAILMTIALALLEQLPWMSYLSIVAIFGFVAFFEVGPGPIPWFIVAELFSQGPRPAAIAVAGFSNWTSNFIVGMCFQYVEQLCGPYVFIIFTVLLVLFFIFTYFKVPETKGRTFDEIASGFRQGGASQSDKTPEELFHPLGADSQV
Complex: 5RH_A_2(5EQI) / Model_3(5EQI/A) = [7.0]	Download	1282.27	27.60	MEPSSKKLTGRLMLAVGGAVLGSLQFGYNTGVINAPQKVIEEFYNQTWVHRYGESILPTTLTTLWSLSVAIFSVGGMIGSFSVGLFVNRFGRRNSMLMMNLLAFVSAVLMGFSKLGKSFEMLILGRFIIGVYCGLTTGFVPMYVGEVSPTALRGALGTLHQLGIVVGILIAQVFGLDSIMGNKDLWPLLLSIIFIPALLQCIVLPFCPESPRFLLINRNEENRAKSVLKKLRGTADVTHDLQEMKEESRQMMREKKVTILELFRSPAYRQPILIAVVLQLSQQLSGINAVFYYSTSIFEKAGVQQPVYATIGSGIVNTAFTVVSLFVVERAGRRTLHLIGLAGMAGCAILMTIALALLEQLPWMSYLSIVAIFGFVAFFEVGPGPIPWFIVAELFSQGPRPAAIAVAGFSNWTSNFIVGMCFQYVEQLCGPYVFIIFTVLLVLFFIFTYFKVPETKGRTFDEIASGFRQGGASQSDKTPEELFHPLGADSQV
Complex: 5RF_A_2(5EQH) / Model_3(5EQI/A) = [6.1]	Download	1623.74	28.03	MEPSSKKLTGRLMLAVGGAVLGSLQFGYNTGVINAPQKVIEEFYNQTWVHRYGESILPTTLTTLWSLSVAIFSVGGMIGSFSVGLFVNRFGRRNSMLMMNLLAFVSAVLMGFSKLGKSFEMLILGRFIIGVYCGLTTGFVPMYVGEVSPTALRGALGTLHQLGIVVGILIAQVFGLDSIMGNKDLWPLLLSIIFIPALLQCIVLPFCPESPRFLLINRNEENRAKSVLKKLRGTADVTHDLQEMKEESRQMMREKKVTILELFRSPAYRQPILIAVVLQLSQQLSGINAVFYYSTSIFEKAGVQQPVYATIGSGIVNTAFTVVSLFVVERAGRRTLHLIGLAGMAGCAILMTIALALLEQLPWMSYLSIVAIFGFVAFFEVGPGPIPWFIVAELFSQGPRPAAIAVAGFSNWTSNFIVGMCFQYVEQLCGPYVFIIFTVLLVLFFIFTYFKVPETKGRTFDEIASGFRQGGASQSDKTPEELFHPLGADSQV
Complex: MAL_A_2(4ZWB) / Model_6(4ZWB/A) = [5.9]	Download	667.99	30.28	MEPSSKKLTGRLMLAVGGAVLGSLQFGYNTGVINAPQKVIEEFYNQTWVHRYGESILPTTLTTLWSLSVAIFSVGGMIGSFSVGLFVNRFGRRNSMLMMNLLAFVSAVLMGFSKLGKSFEMLILGRFIIGVYCGLTTGFVPMYVGEVSPTALRGALGTLHQLGIVVGILIAQVFGLDSIMGNKDLWPLLLSIIFIPALLQCIVLPFCPESPRFLLINRNEENRAKSVLKKLRGTADVTHDLQEMKEESRQMMREKKVTILELFRSPAYRQPILIAVVLQLSQQLSGINAVFYYSTSIFEKAGVQQPVYATIGSGIVNTAFTVVSLFVVERAGRRTLHLIGLAGMAGCAILMTIALALLEQLPWMSYLSIVAIFGFVAFFEVGPGPIPWFIVAELFSQGPRPAAIAVAGFSNWTSNFIVGMCFQYVEQLCGPYVFIIFTVLLVLFFIFTYFKVPETKGRTFDEIASGFRQGGASQSDKTPEELFHPLGADSQV
Complex: MAL_A_5(4ZWC) / Model_6(4ZWB/A) = [5.9]	Download	716.43	30.28	MEPSSKKLTGRLMLAVGGAVLGSLQFGYNTGVINAPQKVIEEFYNQTWVHRYGESILPTTLTTLWSLSVAIFSVGGMIGSFSVGLFVNRFGRRNSMLMMNLLAFVSAVLMGFSKLGKSFEMLILGRFIIGVYCGLTTGFVPMYVGEVSPTALRGALGTLHQLGIVVGILIAQVFGLDSIMGNKDLWPLLLSIIFIPALLQCIVLPFCPESPRFLLINRNEENRAKSVLKKLRGTADVTHDLQEMKEESRQMMREKKVTILELFRSPAYRQPILIAVVLQLSQQLSGINAVFYYSTSIFEKAGVQQPVYATIGSGIVNTAFTVVSLFVVERAGRRTLHLIGLAGMAGCAILMTIALALLEQLPWMSYLSIVAIFGFVAFFEVGPGPIPWFIVAELFSQGPRPAAIAVAGFSNWTSNFIVGMCFQYVEQLCGPYVFIIFTVLLVLFFIFTYFKVPETKGRTFDEIASGFRQGGASQSDKTPEELFHPLGADSQV
Consensus [pKd Mean = 6.40]	-	1156 (s=394)	29 (s=1)	MEPSSKKLTGRLMLAVGGAVLGSLQFGYNTGVINAPQKVIEEFYNQTWVHRYGESILPTTLTTLWSLSVAIFSVGGMIGSFSVGLFVNRFGRRNSMLMMNLLAFVSAVLMGFSKLGKSFEMLILGRFIIGVYCGLTTGFVPMYVGEVSPTALRGALGTLHQLGIVVGILIAQVFGLDSIMGNKDLWPLLLSIIFIPALLQCIVLPFCPESPRFLLINRNEENRAKSVLKKLRGTADVTHDLQEMKEESRQMMREKKVTILELFRSPAYRQPILIAVVLQLSQQLSGINAVFYYSTSIFEKAGVQQPVYATIGSGIVNTAFTVVSLFVVERAGRRTLHLIGLAGMAGCAILMTIALALLEQLPWMSYLSIVAIFGFVAFFEVGPGPIPWFIVAELFSQGPRPAAIAVAGFSNWTSNFIVGMCFQYVEQLCGPYVFIIFTVLLVLFFIFTYFKVPETKGRTFDEIASGFRQGGASQSDKTPEELFHPLGADSQV

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
PHE	26	CD1	104	7	25[O], 6[N], 1[F], 70[C],
PHE	26	CD2	80	7	6[N], 21[O], 53[C],
PHE	26	CZ	136	7	96[C], 31[O], 7[N],
PHE	26	CE1	132	7	93[C], 1[F], 29[O], 7[N],
PHE	26	CE2	114	7	78[C], 28[O], 6[N],
PHE	26	CG	67	7	41[C], 19[O], 5[N],
THR	30	OG1	64	7	21[O], 1[F], 40[C],
THR	30	CG2	73	7	45[C], 1[F], 25[O],
ILE	33	CG2	4	7	2[C], 2[O],
ASN	34	OD1	8	7	4[C], 4[O],
ASN	34	CG	8	7	4[C], 4[O],
ASN	34	ND2	10	7	6[C], 4[O],
VAL	69	CG1	2	7	2[O],
PHE	72	CD2	3	7	2[O], 1[C],
PHE	72	CZ	1	7	1[O],
PHE	72	CE2	8	7	4[O], 4[C],
SER	73	OG	7	7	1[C], 6[O],
SER	80	OG	51	7	3[N], 6[O], 42[C],
VAL	83	CG2	10	7	10[C],
VAL	83	CG1	11	7	11[C],
THR	137	OG1	90	7	71[C], 13[O], 6[N],
THR	137	CG2	98	7	6[N], 16[O], 76[C],
PRO	141	CG	49	7	7[O], 42[C],
PRO	141	CD	39	7	7[O], 32[C],
HIS	160	ND1	40	7	31[C], 8[O], 1[N],
HIS	160	CE1	54	7	5[N], 9[O], 40[C],
HIS	160	CD2	96	7	6[N], 15[O], 75[C],
HIS	160	NE2	100	7	77[C], 17[O], 6[N],
HIS	160	CG	52	7	37[C], 12[O], 3[N],
GLN	161	OE1	58	7	44[C], 14[O],
GLN	161	CD	80	7	59[C], 18[O], 3[N],
GLN	161	NE2	83	7	61[C], 19[O], 3[N],
GLN	161	CG	92	7	75[C], 14[O], 3[N],
ILE	164	CD1	141	7	28[O], 7[N], 1[F], 103[C],
ILE	164	CG2	112	7	1[F], 77[C], 4[N], 28[O],
ILE	164	CG1	117	7	1[F], 84[C], 5[N], 25[O],
VAL	165	CG1	42	7	1[F], 30[C], 11[O],
VAL	165	CG2	45	7	8[O], 1[F], 34[C],
ILE	168	CG2	26	7	9[O], 1[F], 16[C],
ILE	168	CG1	55	7	35[C], 1[F], 17[O],
ILE	168	CD1	74	7	47[C], 1[F], 24[O],
GLN	172	NE2	3	7	1[O], 2[C],
GLN	172	OE1	2	7	1[C], 1[O],
GLN	172	CD	2	7	1[C], 1[O],
GLN	172	CG	2	7	1[O], 1[C],
GLN	279	CD	39	7	4[O], 6[N], 29[C],
GLN	279	CG	19	7	15[C], 3[N], 1[O],
GLN	279	NE2	30	7	2[O], 6[N], 22[C],
GLN	279	OE1	73	7	8[O], 7[N], 58[C],
GLN	282	CD	131	7	93[C], 1[F], 28[O], 7[N],
GLN	282	CG	98	7	21[O], 7[N], 1[F], 67[C],
GLN	282	OE1	143	7	27[O], 7[N], 1[F], 106[C],
GLN	282	NE2	134	7	28[O], 7[N], 1[F], 96[C],
GLN	283	CG	62	7	42[C], 4[N], 14[O],
GLN	283	CD	93	7	23[O], 7[N], 60[C], 1[F],
GLN	283	NE2	113	7	1[F], 77[C], 7[N], 26[O],
GLN	283	OE1	83	7	22[O], 2[N], 1[F], 56[C],
SER	285	OG	1	7	1[O],
ILE	287	CD1	79	7	18[O], 1[N], 1[F], 57[C],
ILE	287	CG2	57	7	20[O], 34[C], 1[F],
ILE	287	CG1	78	7	24[O], 1[N], 1[F], 50[C],
ASN	288	ND2	69	7	44[C], 1[F], 22[O],
ASN	288	CG	67	7	21[O], 43[C], 1[F],
ASN	288	OD1	73	7	1[N], 20[O], 49[C], 1[F],
VAL	290	CG2	1	7	1[C],
PHE	291	CZ	42	7	10[O], 1[F], 29[C],
PHE	291	CE1	37	7	11[O], 23[C], 1[F],
PHE	291	CD2	56	7	16[O], 37[C], 1[F],
PHE	291	CE2	58	7	1[F], 41[C], 14[O],
PHE	291	CD1	36	7	12[O], 21[C], 1[F],
PHE	291	CG	45	7	14[O], 1[F], 28[C],
TYR	292	CD1	11	7	6[C], 5[O],
TYR	292	CE1	15	7	1[B], 8[C], 5[O],
TYR	292	CZ	13	7	4[O], 7[C], 1[B],
TYR	292	CG	8	7	4[C], 4[O],
TYR	292	CD2	2	7	2[O],
TYR	292	CE2	5	7	4[O], 1[C],
SER	294	OG	1	7	1[O],
THR	310	CG2	1	7	1[O],
ASN	317	OD1	51	7	13[O], 1[F], 35[C],
ASN	317	CG	39	7	10[O], 1[F], 28[C],
ASN	317	ND2	48	7	1[F], 34[C], 13[O],
THR	318	OG1	2	7	2[O],
THR	321	OG1	30	7	7[O], 22[C], 1[F],
THR	321	CG2	23	7	5[O], 18[C],
SER	324	OG	5	7	5[C],
LEU	325	CD2	6	7	6[C],
VAL	328	CG1	2	7	2[C],
VAL	328	CG2	1	7	1[C],
VAL	376	CG1	6	7	3[O], 3[C],
VAL	376	CG2	5	7	2[C], 3[O],
PHE	379	CD1	63	7	45[C], 1[F], 1[N], 14[O],
PHE	379	CD2	77	7	1[F], 53[C], 1[N], 20[O],
PHE	379	CE2	91	7	1[F], 63[C], 3[N], 22[O],
PHE	379	CE1	86	7	1[N], 22[O], 1[F], 60[C],
PHE	379	CG	60	7	1[F], 45[C], 1[N], 11[O],
PHE	379	CZ	97	7	24[O], 4[N], 1[F], 66[C],
GLU	380	OE2	75	7	1[F], 54[C], 17[O], 1[N],
GLU	380	CD	68	7	1[N], 14[O], 1[F], 50[C],
GLU	380	OE1	68	7	1[F], 52[C], 12[O], 1[N],
GLU	380	CG	39	7	7[O], 1[F], 31[C],
PRO	385	CD	39	7	31[C], 1[N], 7[O],
PRO	385	CG	25	7	23[C], 1[N], 1[O],
PRO	387	CG	19	7	15[C], 3[O], 1[N],
PRO	387	CD	16	7	12[C], 3[O], 1[N],
TRP	388	CE3	102	7	7[N], 15[O], 80[C],
TRP	388	CZ3	99	7	7[N], 16[O], 76[C],
TRP	388	CE2	148	7	7[N], 25[O], 116[C],
TRP	388	NE1	167	7	7[N], 30[O], 128[C],
TRP	388	CD2	132	7	102[C], 23[O], 7[N],
TRP	388	CG	129	7	100[C], 22[O], 7[N],
TRP	388	CD1	150	7	7[N], 23[O], 120[C],
TRP	388	CZ2	141	7	7[N], 25[O], 109[C],
PHE	389	CD2	9	7	9[C],
PHE	389	CD1	12	7	12[C],
PHE	389	CE2	16	7	16[C],
PHE	389	CG	8	7	8[C],
PHE	389	CZ	16	7	16[C],
PHE	389	CE1	17	7	15[C], 2[O],
VAL	391	CG2	2	7	2[C],
VAL	391	CG1	3	7	2[C], 1[O],
ARG	400	CG	2	7	2[C],
ARG	400	CD	2	7	2[C],
ILE	404	CG1	24	7	21[C], 3[O],
ILE	404	CG2	45	7	4[O], 41[C],
ILE	404	CD1	32	7	3[O], 29[C],
ASN	411	ND2	125	7	96[C], 20[O], 7[N],
ASN	411	OD1	117	7	83[C], 25[O], 7[N],
ASN	411	CG	110	7	83[C], 18[O], 7[N],
TRP	412	CD2	53	7	3[N], 10[O], 40[C],
TRP	412	CD1	46	7	37[C], 6[O], 3[N],
TRP	412	NE1	55	7	41[C], 11[O], 3[N],
TRP	412	CE3	43	7	3[N], 8[O], 32[C],
TRP	412	CZ3	54	7	37[C], 4[N], 11[O],
TRP	412	CZ2	73	7	13[O], 6[N], 54[C],
TRP	412	CE2	65	7	13[O], 4[N], 48[C],
TRP	412	CG	45	7	35[C], 7[O], 3[N],
ASN	415	CG	49	7	16[O], 31[C],
ASN	415	OD1	36	7	14[O], 20[C],
ASN	415	ND2	75	7	1[F], 52[C], 19[O], 1[N],
VAL	418	CG2	1	7	1[O],
VAL	418	CG1	3	7	1[C], 2[O],
Total = 142


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