Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C7_S1
Best Complexes choosen after comparative docking [pKd > 3] : 3 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C7_S1
Complex: 644_B_7(4M0R) / Model_53(4M0R/B) = [8.2]	Download	1247.79	18.04	MNIQQALNHITKNIHLTQPQMEEIMRSIMQGEATEAQIGALMMGLRMKGESIDEMTAAARVMREFAIKIDVSDIKHLVDIVGTGGDGQNLFNVSTASSFVIAAAGATIAKHGNRGVSSKSGSSDLLEQAGIHLDLDMQQTERCIREMGVGFLFAPNHHKAMKYAAGPRRELGIRSIFNLLGPLTNPAGVKRFVIGVFSDELCRPIAEVMKQLGAEHVMVVHSKDGLDEISLAAPTTIAELKDGEITEWTLNPEDVGIESQTLNGLVVADATASLKLIKDALSKNKSDIGEKAANMIALNAGAGIYVAGITKTYAQAVVFAQDIIYGGQTLEKMSVLAEFTKTLKQSQAD
Complex: 17C_A_3(4IJ1) / Model_54(4IJ1/A) = [5.7]	Download	580.16	16.42	MNIQQALNHITKNIHLTQPQMEEIMRSIMQGEATEAQIGALMMGLRMKGESIDEMTAAARVMREFAIKIDVSDIKHLVDIVGTGGDGQNLFNVSTASSFVIAAAGATIAKHGNRGVSSKSGSSDLLEQAGIHLDLDMQQTERCIREMGVGFLFAPNHHKAMKYAAGPRRELGIRSIFNLLGPLTNPAGVKRFVIGVFSDELCRPIAEVMKQLGAEHVMVVHSKDGLDEISLAAPTTIAELKDGEITEWTLNPEDVGIESQTLNGLVVADATASLKLIKDALSKNKSDIGEKAANMIALNAGAGIYVAGITKTYAQAVVFAQDIIYGGQTLEKMSVLAEFTKTLKQSQAD
Complex: BE2_A_2(4YI7) / Model_110(4YI7/A) = [3.8]	Download	476.67	19.18	MNIQQALNHITKNIHLTQPQMEEIMRSIMQGEATEAQIGALMMGLRMKGESIDEMTAAARVMREFAIKIDVSDIKHLVDIVGTGGDGQNLFNVSTASSFVIAAAGATIAKHGNRGVSSKSGSSDLLEQAGIHLDLDMQQTERCIREMGVGFLFAPNHHKAMKYAAGPRRELGIRSIFNLLGPLTNPAGVKRFVIGVFSDELCRPIAEVMKQLGAEHVMVVHSKDGLDEISLAAPTTIAELKDGEITEWTLNPEDVGIESQTLNGLVVADATASLKLIKDALSKNKSDIGEKAANMIALNAGAGIYVAGITKTYAQAVVFAQDIIYGGQTLEKMSVLAEFTKTLKQSQAD
Consensus [pKd Mean = 5.90]	-	768 (s=341)	17 (s=1)	MNIQQALNHITKNIHLTQPQMEEIMRSIMQGEATEAQIGALMMGLRMKGESIDEMTAAARVMREFAIKIDVSDIKHLVDIVGTGGDGQNLFNVSTASSFVIAAAGATIAKHGNRGVSSKSGSSDLLEQAGIHLDLDMQQTERCIREMGVGFLFAPNHHKAMKYAAGPRRELGIRSIFNLLGPLTNPAGVKRFVIGVFSDELCRPIAEVMKQLGAEHVMVVHSKDGLDEISLAAPTTIAELKDGEITEWTLNPEDVGIESQTLNGLVVADATASLKLIKDALSKNKSDIGEKAANMIALNAGAGIYVAGITKTYAQAVVFAQDIIYGGQTLEKMSVLAEFTKTLKQSQAD

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
MET	29	CE	2	3	2[C],
MET	42	SD	1	3	1[O],
MET	62	CG	9	3	9[C],
MET	62	SD	17	3	14[C], 1[N], 2[O],
MET	62	CE	36	3	28[C], 5[O], 3[N],
ASP	79	OD1	1	3	1[C],
ASP	79	CG	1	3	1[C],
ASP	79	OD2	5	3	5[C],
VAL	81	CG1	8	3	7[C], 1[N],
VAL	81	CG2	17	3	2[O], 1[N], 14[C],
THR	83	OG1	14	3	2[N], 3[O], 9[C],
THR	83	CG2	12	3	3[O], 1[N], 8[C],
LYS	110	CE	1	3	1[C],
LYS	110	NZ	6	3	6[C],
LYS	110	CG	1	3	1[C],
HIS	111	NE2	34	3	1[O], 4[N], 29[C],
HIS	111	CD2	27	3	24[C], 1[O], 2[N],
HIS	111	CG	23	3	21[C], 2[N],
HIS	111	CE1	33	3	2[O], 3[N], 28[C],
HIS	111	ND1	27	3	24[C], 2[N], 1[O],
ASN	113	ND2	51	3	36[C], 4[N], 11[O],
ASN	113	CG	51	3	11[O], 4[N], 36[C],
ASN	113	OD1	44	3	30[C], 10[O], 4[N],
ARG	114	CD	1	3	1[O],
ARG	114	CG	1	3	1[O],
SER	118	OG	5	3	1[O], 4[C],
SER	120	OG	11	3	1[N], 3[O], 7[C],
PHE	151	CZ	1	3	1[C],
PHE	153	CD2	3	3	1[O], 2[C],
PHE	153	CE1	12	3	5[O], 7[C],
PHE	153	CE2	11	3	3[O], 8[C],
PHE	153	CZ	14	3	8[C], 5[O], 1[N],
PHE	153	CD1	3	3	3[C],
PRO	155	CD	40	3	30[C], 3[N], 7[O],
PRO	155	CG	38	3	3[N], 7[O], 28[C],
HIS	158	CG	27	3	24[C], 3[N],
HIS	158	CE1	14	3	14[C],
HIS	158	NE2	19	3	17[C], 2[N],
HIS	158	ND1	19	3	2[N], 17[C],
HIS	158	CD2	27	3	24[C], 3[N],
LYS	159	CD	4	3	4[C],
LYS	159	CG	9	3	9[C],
MET	161	CG	31	3	25[C], 3[N], 3[O],
MET	161	CE	25	3	3[O], 3[N], 19[C],
MET	161	SD	21	3	18[C], 1[O], 2[N],
LYS	162	CD	17	3	1[N], 2[O], 14[C],
LYS	162	CE	16	3	14[C], 2[O],
LYS	162	NZ	9	3	7[C], 2[O],
LYS	162	CG	21	3	15[C], 2[N], 4[O],
ARG	168	CZ	42	3	27[C], 4[N], 11[O],
ARG	168	CG	12	3	6[O], 6[C],
ARG	168	CD	26	3	14[C], 9[O], 3[N],
ARG	168	NE	34	3	3[N], 10[O], 21[C],
ARG	169	NE	18	3	10[C], 1[N], 7[O],
ARG	169	CG	15	3	5[C], 9[O], 1[N],
ARG	169	CD	17	3	1[N], 8[O], 8[C],
ARG	169	CZ	25	3	7[O], 1[N], 17[C],
ARG	174	CD	2	3	1[N], 1[O],
ARG	174	NE	2	3	1[O], 1[N],
SER	175	OG	1	3	1[O],
PHE	177	CG	6	3	3[O], 3[C],
PHE	177	CD2	4	3	2[O], 2[C],
PHE	177	CD1	4	3	1[C], 3[O],
PHE	177	CE2	1	3	1[O],
ASN	178	ND2	14	3	1[N], 5[O], 8[C],
ASN	178	CG	13	3	7[C], 1[N], 5[O],
ASN	178	OD1	11	3	5[C], 5[O], 1[N],
LEU	180	CG	7	3	5[C], 1[O], 1[N],
LEU	180	CD1	6	3	5[C], 1[O],
LEU	180	CD2	1	3	1[C],
PRO	182	CG	19	3	14[C], 4[O], 1[N],
PRO	182	CD	26	3	19[C], 5[O], 2[N],
THR	184	CG2	8	3	8[C],
THR	184	OG1	29	3	25[C], 2[N], 2[O],
PRO	186	CD	3	3	3[C],
PRO	186	CG	1	3	1[C],
PHE	197	CE2	1	3	1[O],
ASP	227	OD2	3	3	1[N], 2[C],
ASP	227	CG	1	3	1[N],
Total = 79


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