Atome 2 Filter

Binding Site Prediction
[Download fasta file] - [Download text file]
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: 5AD_B_4(5B7Q) / Model_22(5B7Q/B) = [6.8]	Download	546.31	11.42	MQFKYSLGVISLCSALFLVGCNDDNSSVSQTPTVQEQKQKLQPIIIQGALPVESERMASKLENKTVETIGGWTFWKGTYNGYPMIISKTRMGMSNSAAATALAIERYKPIAIINQGTAGGHDPDLHVYDIVLGKYATNIGAFRTPKQPLGGGSNSLTWVEAFDVLPTKESDPEPIAIRKFEGDQELLMAAHKVRYDKGEVVEGTIGSADVWNNELDRIQFFHERYGTSVEEMEAVSVAQIASQFNVPFLGIRILSNNITNNGAYDPGTGEACQDYVLNVAEE
Complex: MTA_B_4(5B7P) / Model_23(5B7P/B) = [5.9]	Download	959.73	16.76	MQFKYSLGVISLCSALFLVGCNDDNSSVSQTPTVQEQKQKLQPIIIQGALPVESERMASKLENKTVETIGGWTFWKGTYNGYPMIISKTRMGMSNSAAATALAIERYKPIAIINQGTAGGHDPDLHVYDIVLGKYATNIGAFRTPKQPLGGGSNSLTWVEAFDVLPTKESDPEPIAIRKFEGDQELLMAAHKVRYDKGEVVEGTIGSADVWNNELDRIQFFHERYGTSVEEMEAVSVAQIASQFNVPFLGIRILSNNITNNGAYDPGTGEACQDYVLNVAEE
Complex: ADE_B_5(5B7G) / Model_24(5B7G/B) = [3.7]	Download	393.18	8.73	MQFKYSLGVISLCSALFLVGCNDDNSSVSQTPTVQEQKQKLQPIIIQGALPVESERMASKLENKTVETIGGWTFWKGTYNGYPMIISKTRMGMSNSAAATALAIERYKPIAIINQGTAGGHDPDLHVYDIVLGKYATNIGAFRTPKQPLGGGSNSLTWVEAFDVLPTKESDPEPIAIRKFEGDQELLMAAHKVRYDKGEVVEGTIGSADVWNNELDRIQFFHERYGTSVEEMEAVSVAQIASQFNVPFLGIRILSNNITNNGAYDPGTGEACQDYVLNVAEE
Consensus [pKd Mean = 5.47]	-	633 (s=239)	12 (s=3)	MQFKYSLGVISLCSALFLVGCNDDNSSVSQTPTVQEQKQKLQPIIIQGALPVESERMASKLENKTVETIGGWTFWKGTYNGYPMIISKTRMGMSNSAAATALAIERYKPIAIINQGTAGGHDPDLHVYDIVLGKYATNIGAFRTPKQPLGGGSNSLTWVEAFDVLPTKESDPEPIAIRKFEGDQELLMAAHKVRYDKGEVVEGTIGSADVWNNELDRIQFFHERYGTSVEEMEAVSVAQIASQFNVPFLGIRILSNNITNNGAYDPGTGEACQDYVLNVAEE

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LEU	50	CD2	18	3	1[S], 6[O], 11[C],
LEU	50	CG	23	3	1[S], 3[N], 13[C], 6[O],
LEU	50	CD1	27	3	4[N], 6[O], 16[C], 1[S],
VAL	52	CG1	1	3	1[O],
GLU	53	OE2	36	3	1[S], 20[C], 6[O], 9[N],
GLU	53	OE1	24	3	1[S], 14[C], 6[O], 3[N],
GLU	53	CG	21	3	3[N], 12[C], 6[O],
GLU	53	CD	23	3	14[C], 6[O], 3[N],
THR	89	OG1	3	3	1[C], 2[O],
MET	91	SD	24	3	6[O], 11[C], 6[N], 1[S],
MET	91	CG	20	3	2[N], 6[O], 11[C], 1[S],
MET	91	CE	20	3	4[O], 13[C], 2[N], 1[S],
ASN	114	OD1	2	3	2[O],
THR	117	OG1	48	3	15[N], 6[O], 26[C], 1[S],
THR	117	CG2	29	3	6[O], 17[C], 6[N],
HIS	121	NE2	12	3	6[C], 6[N],
HIS	121	CG	2	3	2[N],
HIS	121	CD2	12	3	6[N], 6[C],
HIS	121	CE1	5	3	5[N],
SER	207	OG	2	3	2[O],
VAL	210	CG1	13	3	6[C], 7[N],
VAL	210	CG2	3	3	3[C],
TRP	211	CD2	46	3	1[S], 15[N], 4[O], 26[C],
TRP	211	CE2	44	3	2[O], 26[C], 15[N], 1[S],
TRP	211	CD1	36	3	1[S], 15[N], 1[O], 19[C],
TRP	211	CE3	48	3	6[O], 26[C], 15[N], 1[S],
TRP	211	NE1	37	3	1[S], 2[O], 19[C], 15[N],
TRP	211	CZ2	44	3	1[S], 15[N], 26[C], 2[O],
TRP	211	CG	44	3	1[S], 15[N], 2[O], 26[C],
TRP	211	CZ3	48	3	1[S], 6[O], 26[C], 15[N],
ASN	212	ND2	14	3	8[N], 6[C],
ASN	212	OD1	3	3	3[N],
ASN	212	CG	12	3	6[C], 6[N],
ILE	218	CD1	6	3	1[C], 5[N],
ILE	218	CG1	3	3	3[N],
GLU	230	OE2	22	3	10[N], 12[C],
GLU	230	CG	23	3	12[C], 1[O], 10[N],
GLU	230	OE1	16	3	8[N], 8[C],
GLU	230	CD	20	3	10[C], 10[N],
GLU	231	OE2	24	3	10[N], 13[C], 1[O],
GLU	231	CD	31	3	12[N], 2[O], 17[C],
GLU	231	CG	39	3	4[O], 21[C], 14[N],
GLU	231	OE1	28	3	2[O], 15[C], 11[N],
MET	232	CG	48	3	1[S], 15[N], 6[O], 26[C],
MET	232	CE	39	3	1[S], 9[N], 6[O], 23[C],
MET	232	SD	48	3	1[S], 15[N], 6[O], 26[C],
GLU	233	CG	15	3	6[O], 9[C],
GLU	233	OE1	34	3	1[S], 21[C], 6[O], 6[N],
GLU	233	OE2	32	3	1[S], 6[O], 19[C], 6[N],
GLU	233	CD	29	3	1[S], 6[N], 6[O], 16[C],
ARG	252	CD	24	3	7[N], 12[C], 5[O],
ARG	252	CZ	28	3	14[C], 6[O], 8[N],
ARG	252	NE	18	3	5[O], 10[C], 3[N],
ARG	252	CG	4	3	2[O], 2[C],
LEU	254	CG	1	3	1[N],
SER	255	OG	37	3	2[O], 20[C], 15[N],
ASN	256	ND2	39	3	15[N], 2[O], 22[C],
ASN	256	CG	34	3	15[N], 17[C], 2[O],
ASN	256	OD1	33	3	1[O], 17[C], 15[N],
ASN	257	OD1	3	3	3[N],
ASN	257	CG	1	3	1[N],
ILE	258	CG1	2	3	2[N],
ILE	258	CD1	2	3	2[N],
ILE	258	CG2	4	3	3[N], 1[C],
TYR	264	CE1	25	3	6[N], 17[C], 2[O],
TYR	264	CZ	18	3	10[C], 2[O], 6[N],
TYR	264	CD2	4	3	2[C], 2[N],
TYR	264	CG	12	3	5[C], 2[O], 5[N],
TYR	264	CD1	29	3	9[N], 2[O], 18[C],
TYR	264	CE2	4	3	1[N], 1[O], 2[C],
THR	268	OG1	2	3	1[N], 1[C],
Total = 71


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