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: 0V5_B_9(3UJS) / Model_75(3UJS/B) = [5.0]	Download	256.98	-8.72	MSIITDVYAREVLDSRGNPTLEVEVYTESGAFGRGMVPSGASTGEHEAVELRDGDKSRYGGLGTQKAVDNVNNIIAEAIIGYDVRDQQAIDRAMIALDGTPNKGKLGANAILGVSIAVARAAADYLEIPLYSYLGGFNTKVLPTPMMNIINGGSHSDAPIAFQEFMILPVGAPTFKEALRYGAEIFHALKKILKSRGLETAVGDEGGFAPRFEGTEDGVETILAAIEAAGYVPGKDVFLGFDCASSEFYDKERKVYDYTKFEGEGAAVRTSAEQIDYLEELVNKYPIITIEDGMDENDWDGWKALTERLGKKVQLVGDDFFVTNTDYLARGIQEGAANSILIKVNQIGTLTETFEAIEMAKEAGYTAVVSHRSGETEDSTIADIAVATNAGQIKTGSLSRTDRIAKYNQLLRIEDQLGEVAEYRGLKSFYNLKK
Complex: 6BM_A_4(5IDZ) / Model_62(5IDZ/A) = [4.8]	Download	369.98	-7.95	MSIITDVYAREVLDSRGNPTLEVEVYTESGAFGRGMVPSGASTGEHEAVELRDGDKSRYGGLGTQKAVDNVNNIIAEAIIGYDVRDQQAIDRAMIALDGTPNKGKLGANAILGVSIAVARAAADYLEIPLYSYLGGFNTKVLPTPMMNIINGGSHSDAPIAFQEFMILPVGAPTFKEALRYGAEIFHALKKILKSRGLETAVGDEGGFAPRFEGTEDGVETILAAIEAAGYVPGKDVFLGFDCASSEFYDKERKVYDYTKFEGEGAAVRTSAEQIDYLEELVNKYPIITIEDGMDENDWDGWKALTERLGKKVQLVGDDFFVTNTDYLARGIQEGAANSILIKVNQIGTLTETFEAIEMAKEAGYTAVVSHRSGETEDSTIADIAVATNAGQIKTGSLSRTDRIAKYNQLLRIEDQLGEVAEYRGLKSFYNLKK
Complex: XSP_A_5(3UJS) / Model_76(3UJS/A) = [4.5]	Download	149.45	-8.72	MSIITDVYAREVLDSRGNPTLEVEVYTESGAFGRGMVPSGASTGEHEAVELRDGDKSRYGGLGTQKAVDNVNNIIAEAIIGYDVRDQQAIDRAMIALDGTPNKGKLGANAILGVSIAVARAAADYLEIPLYSYLGGFNTKVLPTPMMNIINGGSHSDAPIAFQEFMILPVGAPTFKEALRYGAEIFHALKKILKSRGLETAVGDEGGFAPRFEGTEDGVETILAAIEAAGYVPGKDVFLGFDCASSEFYDKERKVYDYTKFEGEGAAVRTSAEQIDYLEELVNKYPIITIEDGMDENDWDGWKALTERLGKKVQLVGDDFFVTNTDYLARGIQEGAANSILIKVNQIGTLTETFEAIEMAKEAGYTAVVSHRSGETEDSTIADIAVATNAGQIKTGSLSRTDRIAKYNQLLRIEDQLGEVAEYRGLKSFYNLKK
Complex: FSG_A_5(2PU1) / Model_130(2PU1/A) = [4.4]	Download	204.00	-7.28	MSIITDVYAREVLDSRGNPTLEVEVYTESGAFGRGMVPSGASTGEHEAVELRDGDKSRYGGLGTQKAVDNVNNIIAEAIIGYDVRDQQAIDRAMIALDGTPNKGKLGANAILGVSIAVARAAADYLEIPLYSYLGGFNTKVLPTPMMNIINGGSHSDAPIAFQEFMILPVGAPTFKEALRYGAEIFHALKKILKSRGLETAVGDEGGFAPRFEGTEDGVETILAAIEAAGYVPGKDVFLGFDCASSEFYDKERKVYDYTKFEGEGAAVRTSAEQIDYLEELVNKYPIITIEDGMDENDWDGWKALTERLGKKVQLVGDDFFVTNTDYLARGIQEGAANSILIKVNQIGTLTETFEAIEMAKEAGYTAVVSHRSGETEDSTIADIAVATNAGQIKTGSLSRTDRIAKYNQLLRIEDQLGEVAEYRGLKSFYNLKK
Complex: 4NG_B_6(4ZCW) / Model_71(4ZCW/B) = [4.4]	Download	215.08	-8.28	MSIITDVYAREVLDSRGNPTLEVEVYTESGAFGRGMVPSGASTGEHEAVELRDGDKSRYGGLGTQKAVDNVNNIIAEAIIGYDVRDQQAIDRAMIALDGTPNKGKLGANAILGVSIAVARAAADYLEIPLYSYLGGFNTKVLPTPMMNIINGGSHSDAPIAFQEFMILPVGAPTFKEALRYGAEIFHALKKILKSRGLETAVGDEGGFAPRFEGTEDGVETILAAIEAAGYVPGKDVFLGFDCASSEFYDKERKVYDYTKFEGEGAAVRTSAEQIDYLEELVNKYPIITIEDGMDENDWDGWKALTERLGKKVQLVGDDFFVTNTDYLARGIQEGAANSILIKVNQIGTLTETFEAIEMAKEAGYTAVVSHRSGETEDSTIADIAVATNAGQIKTGSLSRTDRIAKYNQLLRIEDQLGEVAEYRGLKSFYNLKK
Consensus [pKd Mean = 4.62]	-	239 (s=73)	-8 (s=0)	MSIITDVYAREVLDSRGNPTLEVEVYTESGAFGRGMVPSGASTGEHEAVELRDGDKSRYGGLGTQKAVDNVNNIIAEAIIGYDVRDQQAIDRAMIALDGTPNKGKLGANAILGVSIAVARAAADYLEIPLYSYLGGFNTKVLPTPMMNIINGGSHSDAPIAFQEFMILPVGAPTFKEALRYGAEIFHALKKILKSRGLETAVGDEGGFAPRFEGTEDGVETILAAIEAAGYVPGKDVFLGFDCASSEFYDKERKVYDYTKFEGEGAAVRTSAEQIDYLEELVNKYPIITIEDGMDENDWDGWKALTERLGKKVQLVGDDFFVTNTDYLARGIQEGAANSILIKVNQIGTLTETFEAIEMAKEAGYTAVVSHRSGETEDSTIADIAVATNAGQIKTGSLSRTDRIAKYNQLLRIEDQLGEVAEYRGLKSFYNLKK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ARG	16	CZ	37	9	2[C], 26[O], 8[P], 1[F],
ARG	16	CD	6	9	6[O],
ARG	16	NE	16	9	2[P], 14[O],
PRO	38	CG	5	9	5[O],
SER	39	OG	14	9	14[O],
SER	42	OG	78	9	3[N], 1[F], 8[P], 45[O], 21[C],
THR	43	OG1	25	9	18[O], 7[P],
THR	43	CG2	46	9	1[F], 7[P], 7[C], 31[O],
GLU	47	OE2	69	9	3[N], 8[P], 44[O], 14[C],
GLU	47	CG	8	9	8[O],
GLU	47	CD	36	9	8[P], 28[O],
GLU	47	OE1	32	9	8[P], 24[O],
ASN	148	OD1	23	9	1[N], 7[O], 15[C],
ASN	148	CG	11	9	9[C], 2[O],
ASN	148	ND2	17	9	1[F], 11[C], 3[O], 2[N],
ASN	151	OD1	1	9	1[O],
SER	154	OG	12	9	2[C], 9[O], 1[P],
HIS	155	ND1	59	9	1[N], 7[P], 35[O], 16[C],
HIS	155	CE1	60	9	8[P], 16[C], 35[O], 1[N],
HIS	155	CD2	45	9	28[O], 12[C], 4[P], 1[N],
HIS	155	NE2	52	9	1[N], 6[P], 13[C], 32[O],
HIS	155	CG	43	9	1[N], 4[P], 26[O], 12[C],
GLN	163	CG	86	9	1[F], 8[P], 27[C], 46[O], 4[N],
GLN	163	CD	91	9	4[N], 50[O], 27[C], 9[P], 1[F],
GLN	163	NE2	93	9	4[N], 1[F], 9[P], 52[O], 27[C],
GLN	163	OE1	91	9	1[F], 9[P], 27[C], 50[O], 4[N],
GLU	164	CG	66	9	27[O], 27[C], 7[P], 1[F], 4[N],
GLU	164	OE2	93	9	4[N], 27[C], 52[O], 9[P], 1[F],
GLU	164	OE1	70	9	4[N], 30[O], 27[C], 8[P], 1[F],
GLU	164	CD	90	9	49[O], 27[C], 9[P], 1[F], 4[N],
MET	166	CG	2	9	2[O],
MET	166	CE	20	9	6[C], 12[O], 2[N],
MET	166	SD	16	9	4[C], 11[O], 1[N],
ASP	204	CG	7	9	7[O],
ASP	204	OD2	10	9	1[F], 9[O],
GLU	205	CD	91	9	4[N], 1[F], 9[P], 27[C], 50[O],
GLU	205	OE1	87	9	1[F], 9[P], 27[C], 46[O], 4[N],
GLU	205	OE2	91	9	1[F], 9[P], 50[O], 27[C], 4[N],
GLU	205	CG	68	9	4[N], 1[F], 9[P], 27[O], 27[C],
ASP	242	CG	74	9	4[N], 1[F], 8[P], 27[C], 34[O],
ASP	242	OD2	87	9	4[N], 1[F], 8[P], 47[O], 27[C],
ASP	242	OD1	66	9	27[C], 33[O], 1[P], 1[F], 4[N],
GLU	247	CD	27	9	22[O], 4[P], 1[F],
GLU	247	CG	25	9	21[O], 2[C], 1[P], 1[F],
GLU	247	OE2	37	9	1[F], 8[P], 5[C], 23[O],
GLU	247	OE1	13	9	2[P], 11[O],
GLU	291	CG	38	9	4[N], 16[C], 18[O],
GLU	291	OE1	59	9	4[N], 27[C], 26[O], 1[P], 1[F],
GLU	291	CD	58	9	4[N], 1[F], 27[C], 26[O],
GLU	291	OE2	75	9	27[C], 36[O], 7[P], 1[F], 4[N],
ASP	292	CG	29	9	8[C], 17[O], 4[N],
ASP	292	OD1	18	9	17[O], 1[C],
ASP	292	OD2	49	9	4[N], 26[O], 18[C], 1[F],
VAL	316	CG1	7	9	7[O],
ASP	318	OD2	92	9	4[N], 51[O], 27[C], 9[P], 1[F],
ASP	318	OD1	87	9	46[O], 27[C], 9[P], 1[F], 4[N],
ASP	318	CG	86	9	4[N], 1[F], 9[P], 27[C], 45[O],
ASP	319	OD2	69	9	1[F], 8[P], 18[C], 38[O], 4[N],
ASP	319	CG	63	9	32[O], 18[C], 8[P], 1[F], 4[N],
ASP	319	OD1	80	9	4[N], 47[O], 19[C], 9[P], 1[F],
LEU	341	CD2	84	9	27[C], 43[O], 9[P], 1[F], 4[N],
LEU	341	CG	47	9	22[O], 21[C], 4[N],
LEU	341	CD1	42	9	4[N], 19[C], 19[O],
LYS	343	CE	93	9	4[N], 1[F], 9[P], 27[C], 52[O],
LYS	343	NZ	93	9	4[N], 1[F], 9[P], 27[C], 52[O],
LYS	343	CG	84	9	44[O], 27[C], 9[P], 4[N],
LYS	343	CD	93	9	4[N], 1[F], 9[P], 27[C], 52[O],
ASN	345	CG	10	9	10[O],
ASN	345	OD1	28	9	9[P], 19[O],
ASN	345	ND2	10	9	10[O],
GLN	346	NE2	60	9	34[O], 15[C], 7[P], 4[N],
GLN	346	CD	51	9	8[C], 35[O], 5[P], 3[N],
GLN	346	CG	21	9	2[P], 19[O],
GLN	346	OE1	26	9	2[P], 21[O], 3[C],
SER	370	OG	85	9	4[N], 27[C], 44[O], 9[P], 1[F],
HIS	371	ND1	59	9	4[N], 24[C], 24[O], 7[P],
HIS	371	CD2	85	9	27[C], 44[O], 9[P], 1[F], 4[N],
HIS	371	CE1	69	9	4[N], 1[F], 9[P], 27[C], 28[O],
HIS	371	NE2	83	9	1[F], 9[P], 42[O], 27[C], 4[N],
HIS	371	CG	66	9	26[O], 27[C], 9[P], 4[N],
ARG	372	NE	93	9	1[F], 9[P], 52[O], 27[C], 4[N],
ARG	372	CZ	92	9	1[F], 9[P], 27[C], 51[O], 4[N],
ARG	372	CG	88	9	4[N], 47[O], 27[C], 9[P], 1[F],
ARG	372	CD	93	9	27[C], 52[O], 9[P], 1[F], 4[N],
SER	373	OG	90	9	1[F], 9[P], 49[O], 27[C], 4[N],
GLU	375	CG	11	9	3[C], 8[O],
GLU	375	OE2	12	9	9[O], 3[C],
GLU	375	CD	3	9	3[O],
LYS	394	CE	81	9	40[O], 27[C], 9[P], 1[F], 4[N],
LYS	394	NZ	82	9	27[C], 41[O], 9[P], 1[F], 4[N],
LYS	394	CD	57	9	26[O], 27[C], 4[N],
LYS	394	CG	41	9	4[N], 13[O], 24[C],
ARG	403	CD	1	9	1[O],
ARG	403	CZ	10	9	3[O], 7[C],
ARG	403	NE	2	9	2[O],
Total = 95


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