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: LCS_A_2(4OMA) / Model_13(4OMA/A) = [6.5]	Download	747.17	13.65	MSKELHINTILAQAGIKSDEATGALVTPLHFSTTYQHPEFGRSTGFDYTRTKNPTRSKAEEVLAAIESADYALATSSGMSAIVLAFSVFPVGSKVLAVRDLYGGSFRWFNQVEQEGRFHFTYANTEEELIAELEKDVDVLYIETPTNPLMLEFDIEKLAKLAHAKGAKVVVDNTFYSPIYQRPIEDGADIVLHSATKYLAGHNDVLAGVVVTNSLELYEKLFYNLNTTGAVLSPFDSYQLLRGLKTLSLRMERSTANAQEVVAFLKDSPAVKEVLYTGRGGMISFKVADETRIPHILNSLKVFSFAESLGGVESLITYPTTQTHADIPAEVRHSYGLTDDLLRLSIGIEDARDLIADLRQALEG
Complex: PLG_A_2(4HF8) / Model_15(4HF8/A) = [6.0]	Download	563.23	11.43	MSKELHINTILAQAGIKSDEATGALVTPLHFSTTYQHPEFGRSTGFDYTRTKNPTRSKAEEVLAAIESADYALATSSGMSAIVLAFSVFPVGSKVLAVRDLYGGSFRWFNQVEQEGRFHFTYANTEEELIAELEKDVDVLYIETPTNPLMLEFDIEKLAKLAHAKGAKVVVDNTFYSPIYQRPIEDGADIVLHSATKYLAGHNDVLAGVVVTNSLELYEKLFYNLNTTGAVLSPFDSYQLLRGLKTLSLRMERSTANAQEVVAFLKDSPAVKEVLYTGRGGMISFKVADETRIPHILNSLKVFSFAESLGGVESLITYPTTQTHADIPAEVRHSYGLTDDLLRLSIGIEDARDLIADLRQALEG
Complex: PZP_A_2(3MKJ) / Model_19(3MKJ/A) = [5.9]	Download	604.53	13.68	MSKELHINTILAQAGIKSDEATGALVTPLHFSTTYQHPEFGRSTGFDYTRTKNPTRSKAEEVLAAIESADYALATSSGMSAIVLAFSVFPVGSKVLAVRDLYGGSFRWFNQVEQEGRFHFTYANTEEELIAELEKDVDVLYIETPTNPLMLEFDIEKLAKLAHAKGAKVVVDNTFYSPIYQRPIEDGADIVLHSATKYLAGHNDVLAGVVVTNSLELYEKLFYNLNTTGAVLSPFDSYQLLRGLKTLSLRMERSTANAQEVVAFLKDSPAVKEVLYTGRGGMISFKVADETRIPHILNSLKVFSFAESLGGVESLITYPTTQTHADIPAEVRHSYGLTDDLLRLSIGIEDARDLIADLRQALEG
Complex: PPJ_A_3(1E5E) / Model_80(1E5E/A) = [5.3]	Download	629.44	14.38	MSKELHINTILAQAGIKSDEATGALVTPLHFSTTYQHPEFGRSTGFDYTRTKNPTRSKAEEVLAAIESADYALATSSGMSAIVLAFSVFPVGSKVLAVRDLYGGSFRWFNQVEQEGRFHFTYANTEEELIAELEKDVDVLYIETPTNPLMLEFDIEKLAKLAHAKGAKVVVDNTFYSPIYQRPIEDGADIVLHSATKYLAGHNDVLAGVVVTNSLELYEKLFYNLNTTGAVLSPFDSYQLLRGLKTLSLRMERSTANAQEVVAFLKDSPAVKEVLYTGRGGMISFKVADETRIPHILNSLKVFSFAESLGGVESLITYPTTQTHADIPAEVRHSYGLTDDLLRLSIGIEDARDLIADLRQALEG
Complex: PY6_A_5(5M3Z) / Model_16(5M3Z/A) = [5.2]	Download	685.35	13.65	MSKELHINTILAQAGIKSDEATGALVTPLHFSTTYQHPEFGRSTGFDYTRTKNPTRSKAEEVLAAIESADYALATSSGMSAIVLAFSVFPVGSKVLAVRDLYGGSFRWFNQVEQEGRFHFTYANTEEELIAELEKDVDVLYIETPTNPLMLEFDIEKLAKLAHAKGAKVVVDNTFYSPIYQRPIEDGADIVLHSATKYLAGHNDVLAGVVVTNSLELYEKLFYNLNTTGAVLSPFDSYQLLRGLKTLSLRMERSTANAQEVVAFLKDSPAVKEVLYTGRGGMISFKVADETRIPHILNSLKVFSFAESLGGVESLITYPTTQTHADIPAEVRHSYGLTDDLLRLSIGIEDARDLIADLRQALEG
Consensus [pKd Mean = 5.78]	-	645 (s=64)	13 (s=1)	MSKELHINTILAQAGIKSDEATGALVTPLHFSTTYQHPEFGRSTGFDYTRTKNPTRSKAEEVLAAIESADYALATSSGMSAIVLAFSVFPVGSKVLAVRDLYGGSFRWFNQVEQEGRFHFTYANTEEELIAELEKDVDVLYIETPTNPLMLEFDIEKLAKLAHAKGAKVVVDNTFYSPIYQRPIEDGADIVLHSATKYLAGHNDVLAGVVVTNSLELYEKLFYNLNTTGAVLSPFDSYQLLRGLKTLSLRMERSTANAQEVVAFLKDSPAVKEVLYTGRGGMISFKVADETRIPHILNSLKVFSFAESLGGVESLITYPTTQTHADIPAEVRHSYGLTDDLLRLSIGIEDARDLIADLRQALEG

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
THR	75	OG1	14	6	2[P], 12[O],
SER	76	OG	6	6	6[O],
SER	77	OG	41	6	6[P], 11[C], 24[O],
MET	79	SD	83	6	6[P], 6[N], 44[C], 27[O],
MET	79	CE	51	6	19[O], 22[C], 4[N], 6[P],
MET	79	CG	86	6	11[N], 6[P], 24[O], 45[C],
SER	80	OG	6	6	2[P], 4[O],
ILE	82	CG1	62	6	6[N], 2[P], 12[O], 42[C],
ILE	82	CD1	84	6	6[N], 6[P], 24[O], 48[C],
ILE	82	CG2	15	6	6[N], 9[C],
LEU	101	CD2	2	6	2[C],
TYR	102	CE1	116	6	6[P], 12[N], 34[O], 64[C],
TYR	102	CE2	120	6	64[C], 38[O], 6[P], 12[N],
TYR	102	CD1	112	6	12[N], 6[P], 64[C], 30[O],
TYR	102	CG	114	6	32[O], 64[C], 12[N], 6[P],
TYR	102	CD2	120	6	12[N], 6[P], 64[C], 38[O],
TYR	102	CZ	120	6	64[C], 38[O], 12[N], 6[P],
SER	105	OG	76	6	48[C], 18[O], 10[N],
TRP	108	CE2	1	6	1[O],
TRP	108	NE1	8	6	5[C], 3[O],
TRP	108	CZ2	1	6	1[O],
TRP	108	CD1	7	6	5[C], 2[O],
TYR	141	CE2	12	6	5[N], 7[C],
TYR	141	CZ	24	6	18[C], 6[N],
TYR	141	CE1	10	6	6[N], 4[C],
GLU	143	CG	46	6	6[O], 34[C], 6[N],
GLU	143	OE2	64	6	46[C], 8[O], 10[N],
GLU	143	CD	52	6	7[N], 39[C], 6[O],
GLU	143	OE1	60	6	10[N], 43[C], 7[O],
ASN	147	CG	61	6	8[N], 40[C], 13[O],
ASN	147	ND2	65	6	43[C], 15[O], 7[N],
ASN	147	OD1	53	6	35[C], 12[O], 6[N],
PRO	148	CG	1	6	1[O],
PRO	148	CD	1	6	1[O],
ASP	172	OD2	71	6	48[C], 12[O], 11[N],
ASP	172	OD1	66	6	6[N], 12[O], 48[C],
ASP	172	CG	66	6	6[N], 12[O], 48[C],
THR	174	OG1	84	6	11[N], 6[P], 48[C], 19[O],
THR	174	CG2	100	6	26[O], 57[C], 11[N], 6[P],
PHE	175	CE1	74	6	49[C], 13[O], 12[N],
PHE	175	CD2	34	6	2[N], 23[C], 9[O],
PHE	175	CZ	65	6	13[O], 40[C], 12[N],
PHE	175	CG	40	6	10[O], 22[C], 8[N],
PHE	175	CE2	42	6	11[O], 26[C], 5[N],
PHE	175	CD1	69	6	47[C], 12[O], 10[N],
LEU	192	CD1	2	6	1[N], 1[C],
SER	194	OG	110	6	33[O], 60[C], 11[N], 6[P],
THR	196	OG1	76	6	41[C], 24[O], 6[P], 5[N],
THR	196	CG2	74	6	6[N], 6[P], 26[O], 36[C],
LYS	197	CD	116	6	62[C], 36[O], 12[N], 6[P],
LYS	197	NZ	120	6	64[C], 38[O], 12[N], 6[P],
LYS	197	CE	119	6	37[O], 64[C], 12[N], 6[P],
LYS	197	CG	111	6	60[C], 33[O], 6[P], 12[N],
VAL	205	CG1	4	6	4[O],
LEU	206	CD2	43	6	25[O], 11[C], 1[N], 6[P],
LEU	206	CG	31	6	6[P], 2[C], 23[O],
LEU	206	CD1	37	6	10[C], 20[O], 1[N], 6[P],
MET	282	SD	5	6	1[C], 4[O],
MET	282	CE	18	6	1[N], 13[O], 4[C],
GLU	307	OE1	29	6	4[N], 8[O], 17[C],
GLU	307	CG	28	6	4[N], 8[O], 16[C],
GLU	307	CD	29	6	5[N], 8[O], 16[C],
GLU	307	OE2	28	6	8[O], 16[C], 4[N],
SER	308	OG	68	6	5[P], 6[N], 28[C], 29[O],
LEU	309	CG	57	6	14[O], 38[C], 5[N],
LEU	309	CD2	71	6	47[C], 14[O], 10[N],
LEU	309	CD1	59	6	39[C], 13[O], 7[N],
LEU	315	CD1	4	6	1[N], 3[O],
THR	317	OG1	9	6	5[O], 3[C], 1[N],
THR	317	CG2	13	6	7[O], 5[C], 1[N],
GLN	322	OE1	1	6	1[C],
THR	323	CG2	21	6	6[O], 13[C], 2[N],
THR	323	OG1	12	6	2[N], 6[C], 4[O],
HIS	324	CD2	1	6	1[O],
HIS	324	CG	1	6	1[O],
HIS	324	CE1	13	6	8[C], 4[O], 1[N],
HIS	324	ND1	8	6	1[N], 4[C], 3[O],
HIS	324	NE2	7	6	1[N], 3[O], 3[C],
ASP	326	OD2	1	6	1[C],
ARG	343	CG	9	6	7[O], 2[C],
ARG	343	CD	19	6	2[N], 11[O], 6[C],
ARG	343	NE	28	6	5[N], 10[C], 13[O],
ARG	343	CZ	46	6	5[N], 27[C], 14[O],
Total = 83


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