Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_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 C1_S1
Complex: G1P_X_2(1P5D) / Model_21(1P5D/X) = [5.6]	Download	495.15	-7.14	MNVRHSFPKNIFRAYDIRGKLSYLTTDVVRSIAYGLAQQYKQAEQTQLIIGYDARLTSPAYAHLIEEILVEQGLNVTNIGCCSTPMMYYIAREFGGNGIMVTASHNPKSDNGIKWILRGEPPSPEMIQQVGEFAQTYVPTHTISLLELSTPQFNSKFCKKYQQAIFNDIQLKRPLKVVLDGLHGSAGHCSKLVLEKMGCEVIALRTTPNGEFPDHAPDPSHAAHLKELRKTIIEQGADIGIALDGDGDRVVLLDEKANILTADRLLSLFAQMCLEQQPDKEIVFDVKCSLMVQRTVERLGGKPKMIRTGSSFLRAYLSQSNGNAIFGGEYAGHYVFNDGRGFGYDDGLYAALRVMEYFTKSSATTISDLFSNYPERCCTEDTYIGTHQSDPKHVLQDIEILSHRLGARISKIDGVRLDFDDGFGIIRASNTGEYFTVRFDADNPLRLKEIQQKFIDMLQERYPQIAQELSEA
Complex: G6P_X_2(1P5G) / Model_6(1P5G/X) = [5.6]	Download	529.17	-5.27	MNVRHSFPKNIFRAYDIRGKLSYLTTDVVRSIAYGLAQQYKQAEQTQLIIGYDARLTSPAYAHLIEEILVEQGLNVTNIGCCSTPMMYYIAREFGGNGIMVTASHNPKSDNGIKWILRGEPPSPEMIQQVGEFAQTYVPTHTISLLELSTPQFNSKFCKKYQQAIFNDIQLKRPLKVVLDGLHGSAGHCSKLVLEKMGCEVIALRTTPNGEFPDHAPDPSHAAHLKELRKTIIEQGADIGIALDGDGDRVVLLDEKANILTADRLLSLFAQMCLEQQPDKEIVFDVKCSLMVQRTVERLGGKPKMIRTGSSFLRAYLSQSNGNAIFGGEYAGHYVFNDGRGFGYDDGLYAALRVMEYFTKSSATTISDLFSNYPERCCTEDTYIGTHQSDPKHVLQDIEILSHRLGARISKIDGVRLDFDDGFGIIRASNTGEYFTVRFDADNPLRLKEIQQKFIDMLQERYPQIAQELSEA
Complex: M6P_X_3(1PCM) / Model_8(1PCM/X) = [5.3]	Download	491.39	-7.04	MNVRHSFPKNIFRAYDIRGKLSYLTTDVVRSIAYGLAQQYKQAEQTQLIIGYDARLTSPAYAHLIEEILVEQGLNVTNIGCCSTPMMYYIAREFGGNGIMVTASHNPKSDNGIKWILRGEPPSPEMIQQVGEFAQTYVPTHTISLLELSTPQFNSKFCKKYQQAIFNDIQLKRPLKVVLDGLHGSAGHCSKLVLEKMGCEVIALRTTPNGEFPDHAPDPSHAAHLKELRKTIIEQGADIGIALDGDGDRVVLLDEKANILTADRLLSLFAQMCLEQQPDKEIVFDVKCSLMVQRTVERLGGKPKMIRTGSSFLRAYLSQSNGNAIFGGEYAGHYVFNDGRGFGYDDGLYAALRVMEYFTKSSATTISDLFSNYPERCCTEDTYIGTHQSDPKHVLQDIEILSHRLGARISKIDGVRLDFDDGFGIIRASNTGEYFTVRFDADNPLRLKEIQQKFIDMLQERYPQIAQELSEA
Complex: X1P_X_3(2H5A) / Model_10(2H5A/X) = [4.8]	Download	510.78	-5.29	MNVRHSFPKNIFRAYDIRGKLSYLTTDVVRSIAYGLAQQYKQAEQTQLIIGYDARLTSPAYAHLIEEILVEQGLNVTNIGCCSTPMMYYIAREFGGNGIMVTASHNPKSDNGIKWILRGEPPSPEMIQQVGEFAQTYVPTHTISLLELSTPQFNSKFCKKYQQAIFNDIQLKRPLKVVLDGLHGSAGHCSKLVLEKMGCEVIALRTTPNGEFPDHAPDPSHAAHLKELRKTIIEQGADIGIALDGDGDRVVLLDEKANILTADRLLSLFAQMCLEQQPDKEIVFDVKCSLMVQRTVERLGGKPKMIRTGSSFLRAYLSQSNGNAIFGGEYAGHYVFNDGRGFGYDDGLYAALRVMEYFTKSSATTISDLFSNYPERCCTEDTYIGTHQSDPKHVLQDIEILSHRLGARISKIDGVRLDFDDGFGIIRASNTGEYFTVRFDADNPLRLKEIQQKFIDMLQERYPQIAQELSEA
Complex: M1P_X_2(1PCJ) / Model_7(1PCJ/X) = [4.5]	Download	531.24	-6.26	MNVRHSFPKNIFRAYDIRGKLSYLTTDVVRSIAYGLAQQYKQAEQTQLIIGYDARLTSPAYAHLIEEILVEQGLNVTNIGCCSTPMMYYIAREFGGNGIMVTASHNPKSDNGIKWILRGEPPSPEMIQQVGEFAQTYVPTHTISLLELSTPQFNSKFCKKYQQAIFNDIQLKRPLKVVLDGLHGSAGHCSKLVLEKMGCEVIALRTTPNGEFPDHAPDPSHAAHLKELRKTIIEQGADIGIALDGDGDRVVLLDEKANILTADRLLSLFAQMCLEQQPDKEIVFDVKCSLMVQRTVERLGGKPKMIRTGSSFLRAYLSQSNGNAIFGGEYAGHYVFNDGRGFGYDDGLYAALRVMEYFTKSSATTISDLFSNYPERCCTEDTYIGTHQSDPKHVLQDIEILSHRLGARISKIDGVRLDFDDGFGIIRASNTGEYFTVRFDADNPLRLKEIQQKFIDMLQERYPQIAQELSEA
Consensus [pKd Mean = 5.16]	-	511 (s=16)	-6 (s=0)	MNVRHSFPKNIFRAYDIRGKLSYLTTDVVRSIAYGLAQQYKQAEQTQLIIGYDARLTSPAYAHLIEEILVEQGLNVTNIGCCSTPMMYYIAREFGGNGIMVTASHNPKSDNGIKWILRGEPPSPEMIQQVGEFAQTYVPTHTISLLELSTPQFNSKFCKKYQQAIFNDIQLKRPLKVVLDGLHGSAGHCSKLVLEKMGCEVIALRTTPNGEFPDHAPDPSHAAHLKELRKTIIEQGADIGIALDGDGDRVVLLDEKANILTADRLLSLFAQMCLEQQPDKEIVFDVKCSLMVQRTVERLGGKPKMIRTGSSFLRAYLSQSNGNAIFGGEYAGHYVFNDGRGFGYDDGLYAALRVMEYFTKSSATTISDLFSNYPERCCTEDTYIGTHQSDPKHVLQDIEILSHRLGARISKIDGVRLDFDDGFGIIRASNTGEYFTVRFDADNPLRLKEIQQKFIDMLQERYPQIAQELSEA

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ARG	13	CD	3	7	3[O],
ARG	13	CZ	18	7	5[C], 1[P], 12[O],
ARG	13	NE	3	7	1[C], 1[P], 1[O],
TYR	15	CZ	111	7	40[C], 8[P], 63[O],
TYR	15	CE2	112	7	8[P], 40[C], 64[O],
TYR	15	CD2	112	7	64[O], 8[P], 40[C],
TYR	15	CE1	107	7	59[O], 8[P], 40[C],
TYR	15	CG	107	7	40[C], 8[P], 59[O],
TYR	15	CD1	104	7	8[P], 40[C], 56[O],
ASP	16	OD2	42	7	19[C], 1[P], 22[O],
ASP	16	CG	27	7	12[C], 1[P], 14[O],
ASP	16	OD1	26	7	13[O], 1[P], 12[C],
ARG	18	CZ	52	7	28[O], 3[P], 21[C],
ARG	18	CG	4	7	2[C], 2[O],
ARG	18	CD	15	7	5[C], 10[O],
ARG	18	NE	31	7	17[O], 1[P], 13[C],
THR	84	OG1	1	7	1[O],
THR	84	CG2	1	7	1[O],
TYR	88	CE2	1	7	1[O],
TYR	88	CZ	1	7	1[O],
THR	102	CG2	1	7	1[O],
SER	104	OG	44	7	1[P], 21[C], 22[O],
HIS	105	CE1	81	7	39[O], 40[C], 2[P],
HIS	105	CG	32	7	15[O], 1[P], 16[C],
HIS	105	NE2	60	7	1[P], 32[C], 27[O],
HIS	105	CD2	22	7	12[O], 1[P], 9[C],
HIS	105	ND1	56	7	34[C], 1[P], 21[O],
ASN	106	CG	1	7	1[O],
ASN	106	ND2	7	7	3[C], 4[O],
ASN	106	OD1	5	7	1[C], 4[O],
LYS	114	CD	15	7	9[O], 1[P], 5[C],
LYS	114	CE	33	7	18[O], 14[C], 1[P],
LYS	114	NZ	41	7	22[O], 1[P], 18[C],
LYS	114	CG	9	7	7[O], 1[P], 1[C],
ASP	218	OD1	4	7	4[O],
SER	220	OG	11	7	6[O], 5[C],
ASP	244	OD2	22	7	11[O], 10[C], 1[P],
ASP	244	CG	9	7	1[P], 8[O],
ASP	244	OD1	4	7	4[O],
ASP	246	OD2	12	7	10[O], 1[C], 1[P],
ASP	246	OD1	7	7	1[P], 1[C], 5[O],
ASP	246	CG	6	7	5[O], 1[P],
ASP	248	OD2	35	7	17[O], 1[P], 17[C],
ASP	248	OD1	32	7	13[C], 1[P], 18[O],
ASP	248	CG	28	7	17[O], 1[P], 10[C],
ARG	249	CZ	82	7	2[P], 40[C], 40[O],
ARG	249	CD	76	7	1[P], 39[C], 36[O],
ARG	249	CG	65	7	32[C], 1[P], 32[O],
ARG	249	NE	77	7	37[O], 39[C], 1[P],
ASP	285	OD2	48	7	18[C], 4[P], 26[O],
ASP	285	CG	38	7	17[C], 21[O],
ASP	285	OD1	44	7	24[O], 17[C], 3[P],
LYS	287	CD	74	7	42[O], 25[C], 7[P],
LYS	287	NZ	100	7	55[O], 7[P], 38[C],
LYS	287	CE	79	7	27[C], 7[P], 45[O],
LYS	287	CG	41	7	7[P], 11[C], 23[O],
THR	308	CG2	108	7	7[P], 40[C], 61[O],
THR	308	OG1	88	7	49[O], 7[P], 32[C],
SER	310	OG	75	7	38[O], 36[C], 1[P],
SER	311	OG	22	7	1[P], 9[C], 12[O],
PHE	312	CD1	15	7	14[O], 1[C],
PHE	312	CE1	7	7	7[O],
LEU	313	CG	6	7	4[O], 2[C],
LEU	313	CD2	11	7	11[O],
LEU	313	CD1	4	7	2[C], 2[O],
ARG	314	CZ	5	7	5[O],
GLU	329	CD	94	7	47[O], 40[C], 7[P],
GLU	329	OE2	85	7	43[O], 2[P], 40[C],
GLU	329	OE1	103	7	8[P], 40[C], 55[O],
GLU	329	CG	70	7	36[C], 34[O],
TYR	330	CD2	15	7	11[O], 4[C],
TYR	330	CE2	5	7	5[O],
TYR	330	CG	11	7	11[O],
HIS	333	NE2	83	7	42[O], 1[P], 40[C],
HIS	333	CE1	74	7	35[O], 38[C], 1[P],
HIS	333	ND1	68	7	34[C], 1[P], 33[O],
HIS	333	CG	75	7	36[O], 1[P], 38[C],
HIS	333	CD2	81	7	41[O], 1[P], 39[C],
ASP	345	OD2	19	7	6[C], 1[P], 12[O],
ASP	345	CG	14	7	3[C], 1[P], 10[O],
ASP	345	OD1	18	7	7[C], 11[O],
ASP	381	CG	9	7	9[O],
ASP	381	OD2	24	7	15[O], 8[C], 1[P],
ASP	381	OD1	3	7	3[O],
TYR	383	CD2	21	7	7[P], 14[O],
TYR	383	CG	5	7	5[O],
TYR	383	CE2	53	7	13[C], 7[P], 33[O],
TYR	383	CZ	43	7	13[C], 7[P], 23[O],
TYR	383	CE1	7	7	7[O],
LYS	392	CE	1	7	1[O],
LYS	392	NZ	2	7	2[O],
ASP	413	CG	13	7	13[O],
ASP	413	OD1	14	7	14[O],
ASP	413	OD2	27	7	20[O], 7[P],
ARG	427	NE	60	7	7[P], 15[C], 38[O],
ARG	427	CD	42	7	3[C], 7[P], 32[O],
ARG	427	CG	30	7	23[O], 7[P],
ARG	427	CZ	83	7	30[C], 7[P], 46[O],
SER	429	OG	72	7	25[C], 7[P], 40[O],
ASN	430	OD1	44	7	29[O], 7[P], 8[C],
ASN	430	ND2	39	7	28[O], 4[C], 7[P],
ASN	430	CG	43	7	7[C], 7[P], 29[O],
THR	431	OG1	102	7	8[P], 40[C], 54[O],
THR	431	CG2	112	7	8[P], 40[C], 64[O],
TYR	434	CG	3	7	3[O],
TYR	434	CD1	7	7	7[O],
THR	436	CG2	46	7	7[C], 7[P], 32[O],
THR	436	OG1	52	7	7[P], 12[C], 33[O],
Total = 108


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