Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_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 C2_S1
Complex: OKA_A_4(1U32) / Model_32(1U32/A) = [9.2]	Download	1876.73	21.90	MSEPKAIDPKLSTTDRVVKAVPFPPSHRLTAKEVFDNDGKPRVDILKAHLMKEGRLEESVALRIITEGASILRQEKNLLDIDAPVTVCGDIHGQFFDLMKLFEVGGSPANTRYLFLGDYVDRGYFSIECVLYLWALKILYPKTLFLLRGNHECRHLTEYFTFKQECKIKYSERVYDACMDAFDCLPLAALMNQQFLCVHGGLSPEINTLDDIRKLDRFKEPPAYGPMCDILWSDPLEDFGNEKTQEHFTHNTVRGCSYFYSYPAVCEFLQHNNLLSILRAHEAQDAGYRMYRKSQTTGFPSLITIFSAPNYLDVYNNKAAVLKYENNVMNIRQFNCSPHPYWLPNFMDVFTWSLPFVGEKVTEMLVNVLNICSDDELGSEEDGFDGATAAARKEVIRNKIRAIGKMARVFSVLREESESVLTLKGLTPTGMLPSGVLSGGKQTLQSATVEAIEADEAIKGFSPQHKITSFEEAKGLDRINERMPPRRDAMPSDANLNSINKALTSETNGTDSNGSNSSNIQ
Complex: 4TE_A_4(4ZX2) / Model_28(4ZX2/A) = [3.9]	Download	531.03	8.38	MSEPKAIDPKLSTTDRVVKAVPFPPSHRLTAKEVFDNDGKPRVDILKAHLMKEGRLEESVALRIITEGASILRQEKNLLDIDAPVTVCGDIHGQFFDLMKLFEVGGSPANTRYLFLGDYVDRGYFSIECVLYLWALKILYPKTLFLLRGNHECRHLTEYFTFKQECKIKYSERVYDACMDAFDCLPLAALMNQQFLCVHGGLSPEINTLDDIRKLDRFKEPPAYGPMCDILWSDPLEDFGNEKTQEHFTHNTVRGCSYFYSYPAVCEFLQHNNLLSILRAHEAQDAGYRMYRKSQTTGFPSLITIFSAPNYLDVYNNKAAVLKYENNVMNIRQFNCSPHPYWLPNFMDVFTWSLPFVGEKVTEMLVNVLNICSDDELGSEEDGFDGATAAARKEVIRNKIRAIGKMARVFSVLREESESVLTLKGLTPTGMLPSGVLSGGKQTLQSATVEAIEADEAIKGFSPQHKITSFEEAKGLDRINERMPPRRDAMPSDANLNSINKALTSETNGTDSNGSNSSNIQ
Complex: AGS_C_7(4LAC) / Model_19(4LAC/C) = [3.7]	Download	1385.68	19.80	MSEPKAIDPKLSTTDRVVKAVPFPPSHRLTAKEVFDNDGKPRVDILKAHLMKEGRLEESVALRIITEGASILRQEKNLLDIDAPVTVCGDIHGQFFDLMKLFEVGGSPANTRYLFLGDYVDRGYFSIECVLYLWALKILYPKTLFLLRGNHECRHLTEYFTFKQECKIKYSERVYDACMDAFDCLPLAALMNQQFLCVHGGLSPEINTLDDIRKLDRFKEPPAYGPMCDILWSDPLEDFGNEKTQEHFTHNTVRGCSYFYSYPAVCEFLQHNNLLSILRAHEAQDAGYRMYRKSQTTGFPSLITIFSAPNYLDVYNNKAAVLKYENNVMNIRQFNCSPHPYWLPNFMDVFTWSLPFVGEKVTEMLVNVLNICSDDELGSEEDGFDGATAAARKEVIRNKIRAIGKMARVFSVLREESESVLTLKGLTPTGMLPSGVLSGGKQTLQSATVEAIEADEAIKGFSPQHKITSFEEAKGLDRINERMPPRRDAMPSDANLNSINKALTSETNGTDSNGSNSSNIQ
Consensus [pKd Mean = 5.60]	-	1264 (s=556)	16 (s=5)	MSEPKAIDPKLSTTDRVVKAVPFPPSHRLTAKEVFDNDGKPRVDILKAHLMKEGRLEESVALRIITEGASILRQEKNLLDIDAPVTVCGDIHGQFFDLMKLFEVGGSPANTRYLFLGDYVDRGYFSIECVLYLWALKILYPKTLFLLRGNHECRHLTEYFTFKQECKIKYSERVYDACMDAFDCLPLAALMNQQFLCVHGGLSPEINTLDDIRKLDRFKEPPAYGPMCDILWSDPLEDFGNEKTQEHFTHNTVRGCSYFYSYPAVCEFLQHNNLLSILRAHEAQDAGYRMYRKSQTTGFPSLITIFSAPNYLDVYNNKAAVLKYENNVMNIRQFNCSPHPYWLPNFMDVFTWSLPFVGEKVTEMLVNVLNICSDDELGSEEDGFDGATAAARKEVIRNKIRAIGKMARVFSVLREESESVLTLKGLTPTGMLPSGVLSGGKQTLQSATVEAIEADEAIKGFSPQHKITSFEEAKGLDRINERMPPRRDAMPSDANLNSINKALTSETNGTDSNGSNSSNIQ

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASP	90	CG	20	3	1[S], 9[O], 9[C], 1[P],
ASP	90	OD2	25	3	1[S], 12[O], 10[C], 2[P],
ASP	90	OD1	16	3	8[C], 1[S], 6[O], 1[P],
HIS	92	NE2	32	3	3[P], 13[C], 15[O], 1[S],
HIS	92	ND1	26	3	1[P], 12[O], 1[S], 12[C],
HIS	92	CE1	32	3	13[C], 1[S], 15[O], 3[P],
HIS	92	CD2	27	3	1[P], 12[C], 13[O], 1[S],
HIS	92	CG	24	3	10[O], 1[S], 12[C], 1[P],
ASP	118	OD2	30	3	1[S], 15[O], 12[C], 2[P],
ASP	118	OD1	18	3	2[P], 1[S], 9[O], 6[C],
ASP	118	CG	23	3	9[C], 1[S], 11[O], 2[P],
ASP	121	OD2	9	3	4[C], 5[O],
ASP	121	CG	5	3	2[C], 3[O],
ASP	121	OD1	1	3	1[C],
ARG	122	CG	36	3	1[P], 22[C], 13[O],
ARG	122	NE	51	3	27[C], 20[O], 1[S], 3[P],
ARG	122	CD	42	3	23[C], 1[S], 15[O], 3[P],
ARG	122	CZ	51	3	3[P], 20[O], 1[S], 27[C],
ASN	150	ND2	45	3	22[C], 1[S], 19[O], 3[P],
ASN	150	OD1	26	3	10[C], 13[O], 1[S], 2[P],
ASN	150	CG	28	3	1[S], 14[O], 11[C], 2[P],
HIS	151	ND1	29	3	11[C], 1[S], 15[O], 2[P],
HIS	151	CD2	37	3	3[P], 17[O], 1[S], 16[C],
HIS	151	NE2	43	3	3[P], 1[S], 19[O], 20[C],
HIS	151	CE1	40	3	1[S], 19[O], 17[C], 3[P],
HIS	151	CG	29	3	2[P], 15[O], 1[S], 11[C],
CYS	153	SG	1	3	1[O],
HIS	155	NE2	5	3	4[C], 1[O],
HIS	155	ND1	9	3	7[C], 2[O],
HIS	155	CD2	10	3	8[C], 2[O],
HIS	155	CE1	5	3	1[O], 4[C],
HIS	155	CG	12	3	2[O], 10[C],
LEU	156	CG	30	3	10[O], 18[C], 2[P],
LEU	156	CD2	39	3	2[P], 15[O], 22[C],
LEU	156	CD1	31	3	2[P], 13[O], 16[C],
GLU	158	OE1	1	3	1[C],
TYR	159	CZ	7	3	6[C], 1[O],
TYR	159	CG	6	3	6[C],
TYR	159	CE1	4	3	4[C],
TYR	159	CD2	16	3	1[N], 11[C], 4[O],
TYR	159	CE2	12	3	9[C], 3[O],
TYR	159	CD1	4	3	4[C],
PHE	160	CZ	64	3	35[C], 23[O], 3[P], 3[N],
PHE	160	CG	33	3	14[O], 15[C], 1[N], 3[P],
PHE	160	CD1	40	3	1[N], 3[P], 17[O], 19[C],
PHE	160	CE2	62	3	22[O], 34[C], 3[N], 3[P],
PHE	160	CE1	52	3	2[N], 3[P], 20[O], 27[C],
PHE	160	CD2	45	3	1[N], 3[P], 18[O], 23[C],
THR	161	OG1	2	3	1[O], 1[C],
HIS	199	CD2	13	3	1[P], 4[C], 1[S], 7[O],
HIS	199	NE2	19	3	1[S], 9[O], 7[C], 2[P],
HIS	199	CE1	16	3	1[P], 7[C], 7[O], 1[S],
HIS	199	CG	7	3	1[P], 1[C], 4[O], 1[S],
HIS	199	ND1	10	3	1[P], 3[C], 1[S], 5[O],
PRO	221	CG	2	3	1[O], 1[C],
TYR	224	CD1	4	3	4[C],
TYR	224	CD2	5	3	1[O], 4[C],
TYR	224	CE2	8	3	6[C], 2[O],
TYR	224	CG	3	3	3[C],
TYR	224	CZ	7	3	2[O], 5[C],
TYR	224	CE1	6	3	1[O], 5[C],
CYS	228	SG	4	3	1[O], 3[C],
TRP	232	CG	18	3	1[P], 8[O], 9[C],
TRP	232	CE3	46	3	23[C], 1[S], 19[O], 3[P],
TRP	232	CZ2	42	3	2[P], 23[C], 17[O],
TRP	232	CE2	29	3	2[P], 9[O], 18[C],
TRP	232	NE1	19	3	7[O], 12[C],
TRP	232	CD1	10	3	4[O], 6[C],
TRP	232	CZ3	65	3	23[O], 1[S], 38[C], 3[P],
TRP	232	CD2	32	3	2[P], 18[C], 12[O],
ASP	234	CG	6	3	3[O], 3[C],
ASP	234	OD2	15	3	8[C], 7[O],
ASP	234	OD1	14	3	6[C], 6[O], 1[S], 1[P],
THR	252	CG2	13	3	5[O], 8[C],
VAL	253	CG2	22	3	6[O], 16[C],
VAL	253	CG1	7	3	2[O], 5[C],
ARG	254	NE	49	3	1[S], 20[O], 25[C], 3[P],
ARG	254	CZ	58	3	3[P], 32[C], 1[S], 22[O],
ARG	254	CG	47	3	3[P], 1[N], 26[C], 17[O],
ARG	254	CD	50	3	1[S], 18[O], 28[C], 3[P],
CYS	256	SG	16	3	4[O], 12[C],
SER	257	OG	1	3	1[O],
PHE	259	CE1	1	3	1[C],
PHE	259	CZ	5	3	3[C], 2[O],
PHE	259	CE2	2	3	2[C],
ARG	279	CZ	1	3	1[O],
HIS	281	CG	24	3	2[P], 13[O], 1[S], 8[C],
HIS	281	ND1	30	3	1[S], 16[O], 10[C], 3[P],
HIS	281	CE1	35	3	3[P], 14[C], 1[S], 17[O],
HIS	281	CD2	22	3	2[P], 1[S], 13[O], 6[C],
HIS	281	NE2	29	3	16[O], 1[S], 9[C], 3[P],
GLU	282	OE2	5	3	5[C],
GLU	282	CG	22	3	6[O], 1[S], 14[C], 1[P],
GLU	282	CD	9	3	1[S], 2[O], 6[C],
GLN	284	NE2	2	3	2[C],
GLN	284	OE1	2	3	2[C],
GLN	284	CD	1	3	1[C],
PHE	306	CG	11	3	8[C], 1[S], 2[O],
PHE	306	CZ	20	3	11[C], 7[O], 1[S], 1[P],
PHE	306	CE1	22	3	9[O], 1[S], 11[C], 1[P],
PHE	306	CD2	7	3	6[C], 1[O],
PHE	306	CD1	17	3	1[P], 6[O], 1[S], 9[C],
PHE	306	CE2	12	3	3[O], 1[S], 8[C],
TYR	311	CD1	28	3	1[S], 8[O], 19[C],
TYR	311	CE2	43	3	2[P], 27[C], 13[O], 1[S],
TYR	311	CE1	36	3	11[O], 1[S], 23[C], 1[P],
TYR	311	CD2	35	3	23[C], 1[S], 11[O],
TYR	311	CZ	42	3	2[P], 24[C], 15[O], 1[S],
TYR	311	CG	26	3	7[O], 19[C],
LEU	312	CG	26	3	7[O], 19[C],
LEU	312	CD2	21	3	6[O], 15[C],
LEU	312	CD1	32	3	23[C], 9[O],
VAL	314	CG2	5	3	5[C],
VAL	314	CG1	4	3	4[C],
TYR	315	CE2	12	3	11[C], 1[O],
TYR	315	CD2	10	3	10[C],
TYR	315	CZ	15	3	13[C], 2[O],
TYR	315	CD1	13	3	12[C], 1[O],
TYR	315	CG	12	3	1[O], 11[C],
TYR	315	CE1	19	3	5[O], 14[C],
ASN	317	ND2	1	3	1[C],
ASN	317	OD1	1	3	1[C],
Total = 122


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