Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C4_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 C4_S1
Complex: NAG_A_3(4GNV) / Model_15(4GNV/A) = [4.1]	Download	432.07	9.88	MIGALMLDIAGTELTQEDIELLQAPQVGGMILFARNIESPQQVRALTDHMRQVRPDILIAVDQEGGRVQRLKSGFTLLPAMGRFGELYITQPQKALELAEQCGWLMATEVLAVGIDFSFAPVLDLNAISDVIGDRGFSKNIEDIAPLAGAFMRGMKKAGMANTGKHFPGHGSVKADSHVAAAIDSRSYDEIYNHDMQSFIKLMPELDALMPAHVIYDQVDLNPAGFSPFWIQEVLRNRLKFNGVLFSDDLSMQAACVAGGADARIQAALAAGCDMGLVCNDRSAACTALDGITNLELPNQERLERMRGRIPQIQVGETLSLGNDWQAVKTAIEEFKNSF
Complex: 1BW_A_3(4HZM) / Model_13(4HZM/A) = [3.9]	Download	824.23	13.43	MIGALMLDIAGTELTQEDIELLQAPQVGGMILFARNIESPQQVRALTDHMRQVRPDILIAVDQEGGRVQRLKSGFTLLPAMGRFGELYITQPQKALELAEQCGWLMATEVLAVGIDFSFAPVLDLNAISDVIGDRGFSKNIEDIAPLAGAFMRGMKKAGMANTGKHFPGHGSVKADSHVAAAIDSRSYDEIYNHDMQSFIKLMPELDALMPAHVIYDQVDLNPAGFSPFWIQEVLRNRLKFNGVLFSDDLSMQAACVAGGADARIQAALAAGCDMGLVCNDRSAACTALDGITNLELPNQERLERMRGRIPQIQVGETLSLGNDWQAVKTAIEEFKNSF
Complex: OAN_A_2(2OXN) / Model_9(2OXN/A) = [3.9]	Download	1283.26	14.54	MIGALMLDIAGTELTQEDIELLQAPQVGGMILFARNIESPQQVRALTDHMRQVRPDILIAVDQEGGRVQRLKSGFTLLPAMGRFGELYITQPQKALELAEQCGWLMATEVLAVGIDFSFAPVLDLNAISDVIGDRGFSKNIEDIAPLAGAFMRGMKKAGMANTGKHFPGHGSVKADSHVAAAIDSRSYDEIYNHDMQSFIKLMPELDALMPAHVIYDQVDLNPAGFSPFWIQEVLRNRLKFNGVLFSDDLSMQAACVAGGADARIQAALAAGCDMGLVCNDRSAACTALDGITNLELPNQERLERMRGRIPQIQVGETLSLGNDWQAVKTAIEEFKNSF
Complex: NOK_A_4(5LY7) / Model_7(5LY7/A) = [3.8]	Download	548.76	11.85	MIGALMLDIAGTELTQEDIELLQAPQVGGMILFARNIESPQQVRALTDHMRQVRPDILIAVDQEGGRVQRLKSGFTLLPAMGRFGELYITQPQKALELAEQCGWLMATEVLAVGIDFSFAPVLDLNAISDVIGDRGFSKNIEDIAPLAGAFMRGMKKAGMANTGKHFPGHGSVKADSHVAAAIDSRSYDEIYNHDMQSFIKLMPELDALMPAHVIYDQVDLNPAGFSPFWIQEVLRNRLKFNGVLFSDDLSMQAACVAGGADARIQAALAAGCDMGLVCNDRSAACTALDGITNLELPNQERLERMRGRIPQIQVGETLSLGNDWQAVKTAIEEFKNSF
Complex: 0XY_B_5(4GVH) / Model_28(4GVH/B) = [3.8]	Download	605.04	13.78	MIGALMLDIAGTELTQEDIELLQAPQVGGMILFARNIESPQQVRALTDHMRQVRPDILIAVDQEGGRVQRLKSGFTLLPAMGRFGELYITQPQKALELAEQCGWLMATEVLAVGIDFSFAPVLDLNAISDVIGDRGFSKNIEDIAPLAGAFMRGMKKAGMANTGKHFPGHGSVKADSHVAAAIDSRSYDEIYNHDMQSFIKLMPELDALMPAHVIYDQVDLNPAGFSPFWIQEVLRNRLKFNGVLFSDDLSMQAACVAGGADARIQAALAAGCDMGLVCNDRSAACTALDGITNLELPNQERLERMRGRIPQIQVGETLSLGNDWQAVKTAIEEFKNSF
Consensus [pKd Mean = 3.90]	-	738 (s=300)	12 (s=1)	MIGALMLDIAGTELTQEDIELLQAPQVGGMILFARNIESPQQVRALTDHMRQVRPDILIAVDQEGGRVQRLKSGFTLLPAMGRFGELYITQPQKALELAEQCGWLMATEVLAVGIDFSFAPVLDLNAISDVIGDRGFSKNIEDIAPLAGAFMRGMKKAGMANTGKHFPGHGSVKADSHVAAAIDSRSYDEIYNHDMQSFIKLMPELDALMPAHVIYDQVDLNPAGFSPFWIQEVLRNRLKFNGVLFSDDLSMQAACVAGGADARIQAALAAGCDMGLVCNDRSAACTALDGITNLELPNQERLERMRGRIPQIQVGETLSLGNDWQAVKTAIEEFKNSF

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	31	CG1	16	8	8[O], 8[C],
ILE	31	CB	4	8	2[C], 2[O],
ILE	31	CG2	5	8	3[O], 2[C],
ILE	31	CD1	48	8	1[N], 24[C], 22[O], 1[F],
PHE	33	CD1	4	8	1[C], 3[O],
PHE	33	CG	3	8	3[O],
PHE	33	CD2	6	8	5[O], 1[C],
PHE	33	CZ	18	8	9[C], 9[O],
PHE	33	CE1	15	8	9[O], 5[C], 1[N],
PHE	33	CE2	16	8	8[C], 8[O],
ASP	62	CB	43	8	22[O], 21[C],
ASP	62	CA	14	8	2[C], 12[O],
ASP	62	OD2	81	8	1[F], 30[O], 48[C], 2[N],
ASP	62	OD1	76	8	2[N], 43[C], 30[O], 1[F],
ASP	62	N	11	8	10[O], 1[C],
ASP	62	CG	74	8	30[O], 1[F], 41[C], 2[N],
GLU	64	OE1	4	8	4[O],
GLU	64	CD	8	8	8[O],
GLU	64	OE2	36	8	14[C], 22[O],
ARG	70	NE	8	8	8[O],
ARG	70	CZ	8	8	8[O],
PHE	119	CB	37	8	20[C], 16[O], 1[F],
PHE	119	N	3	8	3[O],
PHE	119	CA	7	8	7[O],
PHE	119	CD1	20	8	1[F], 11[O], 8[C],
PHE	119	CE1	12	8	4[C], 8[O],
PHE	119	O	14	8	14[O],
PHE	119	CE2	22	8	12[C], 9[O], 1[F],
PHE	119	CG	27	8	18[C], 8[O], 1[F],
PHE	119	CD2	29	8	15[C], 1[F], 13[O],
PHE	119	C	7	8	7[O],
PHE	119	CZ	9	8	4[C], 4[O], 1[F],
VAL	122	CG2	4	8	4[O],
ASP	124	OD2	3	8	3[C],
VAL	131	CB	27	8	19[C], 8[O],
VAL	131	CG2	26	8	7[O], 1[N], 18[C],
VAL	131	CA	12	8	9[C], 3[O],
VAL	131	O	24	8	8[O], 16[C],
VAL	131	CG1	25	8	5[O], 17[C], 3[N],
VAL	131	C	17	8	10[C], 7[O],
ILE	132	N	3	8	3[C],
ILE	132	CA	2	8	2[C],
ILE	132	CD1	24	8	17[C], 7[O],
ILE	132	CG1	7	8	7[C],
ARG	135	CZ	56	8	16[O], 8[N], 32[C],
ARG	135	NE	23	8	16[O], 7[C],
ARG	135	CD	8	8	8[O],
LYS	165	NZ	69	8	37[C], 8[N], 23[O], 1[F],
LYS	165	CD	45	8	16[O], 24[C], 5[N],
LYS	165	CB	13	8	8[O], 5[C],
LYS	165	CE	48	8	19[O], 25[C], 4[N],
LYS	165	CG	23	8	15[O], 8[C],
HIS	166	CD2	80	8	25[O], 8[N], 47[C],
HIS	166	CE1	59	8	35[C], 8[N], 16[O],
HIS	166	CB	18	8	11[C], 6[N], 1[O],
HIS	166	NE2	90	8	56[C], 9[N], 25[O],
HIS	166	ND1	53	8	8[N], 29[C], 16[O],
HIS	166	CG	56	8	17[O], 31[C], 8[N],
HIS	170	CB	8	8	8[C],
HIS	170	CG	13	8	13[C],
HIS	170	NE2	21	8	1[N], 20[C],
HIS	170	CD2	24	8	19[C], 5[N],
HIS	170	CE1	13	8	13[C],
HIS	170	ND1	11	8	11[C],
ASP	176	OD1	5	8	2[O], 3[C],
SER	177	N	2	8	2[C],
SER	177	CB	4	8	3[C], 1[N],
SER	177	C	1	8	1[C],
SER	177	CA	2	8	2[C],
SER	177	OG	6	8	1[N], 4[C], 1[O],
HIS	178	CE1	19	8	4[O], 3[N], 12[C],
HIS	178	CA	1	8	1[O],
HIS	178	ND1	14	8	3[O], 8[C], 3[N],
HIS	178	CG	12	8	3[O], 2[N], 7[C],
HIS	178	CD2	14	8	3[N], 7[C], 4[O],
HIS	178	N	1	8	1[C],
HIS	178	NE2	18	8	4[O], 11[C], 3[N],
HIS	178	CB	1	8	1[O],
MET	210	CE	68	8	3[N], 40[C], 24[O], 1[F],
MET	210	SD	75	8	7[N], 45[C], 22[O], 1[F],
MET	210	CB	7	8	6[O], 1[F],
MET	210	CG	33	8	18[C], 14[O], 1[F],
PRO	211	O	1	8	1[O],
SER	247	O	2	8	1[O], 1[F],
ASP	248	OD2	42	8	14[O], 1[F], 23[C], 4[N],
ASP	248	CG	43	8	5[N], 24[C], 1[F], 13[O],
ASP	248	CA	13	8	1[N], 6[C], 5[O], 1[F],
ASP	248	CB	20	8	4[N], 12[C], 3[O], 1[F],
ASP	248	N	2	8	1[F], 1[O],
ASP	248	C	9	8	5[O], 1[F], 3[C],
ASP	248	OD1	49	8	1[F], 13[O], 30[C], 5[N],
ASP	249	CG	34	8	10[O], 19[C], 5[N],
ASP	249	CB	54	8	31[C], 7[N], 15[O], 1[F],
ASP	249	N	41	8	23[C], 6[N], 1[F], 11[O],
ASP	249	OD1	16	8	10[C], 4[N], 2[O],
ASP	249	OD2	38	8	11[O], 21[C], 6[N],
ASP	249	C	3	8	2[N], 1[C],
ASP	249	CA	24	8	10[C], 5[N], 9[O],
ASP	249	O	8	8	6[C], 2[N],
SER	251	OG	5	8	5[C],
SER	251	O	3	8	3[C],
SER	251	C	3	8	3[C],
MET	252	CB	18	8	2[N], 13[C], 3[O],
MET	252	O	4	8	4[C],
MET	252	N	8	8	7[C], 1[N],
MET	252	CA	12	8	1[N], 11[C],
MET	252	CE	33	8	6[O], 22[C], 5[N],
MET	252	CG	23	8	16[C], 3[N], 4[O],
MET	252	C	7	8	7[C],
MET	252	SD	33	8	4[O], 24[C], 5[N],
LEU	277	CD2	45	8	1[N], 22[C], 21[O], 1[F],
LEU	277	CB	2	8	1[C], 1[F],
LEU	277	CG	9	8	1[F], 8[C],
LEU	277	CD1	1	8	1[F],
CYS	279	CB	5	8	3[C], 2[O],
CYS	279	SG	21	8	11[C], 10[O],
ASN	280	ND2	1	8	1[C],
Total = 117


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