Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C5_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 C5_S1
Complex: 4FN_A_2(4YQ1) / Model_9(4YQ1/A) = [8.9]	Download	1071.34	27.00	MKIDILTLFPEMFSPLEHSIVGKAREKGLLDIQYHNFRENAEKARHVDDEPYGGGQGMLLRVQPIFDSFDAIEKKNPRVILLDPAGKQFDQAYAEDLAQEEELIFICGHYEGYDERIKTLVTDEISLGDYVLTGGELAAMTMIDATVRLIPEVIGKESSHQDDSFSSGLLEYPQYTRPYDYRGMVVPDVLMSGHHEKIRQWRLYESLKKTYERRPDLLEHYQLTVEEEKMLAEIKENKE
Complex: 4G1_A_2(4YQ3) / Model_11(4YQ3/A) = [7.9]	Download	1239.12	27.00	MKIDILTLFPEMFSPLEHSIVGKAREKGLLDIQYHNFRENAEKARHVDDEPYGGGQGMLLRVQPIFDSFDAIEKKNPRVILLDPAGKQFDQAYAEDLAQEEELIFICGHYEGYDERIKTLVTDEISLGDYVLTGGELAAMTMIDATVRLIPEVIGKESSHQDDSFSSGLLEYPQYTRPYDYRGMVVPDVLMSGHHEKIRQWRLYESLKKTYERRPDLLEHYQLTVEEEKMLAEIKENKE
Complex: 4GZ_A_2(4YQD) / Model_44(4YQD/A) = [7.7]	Download	1114.40	28.88	MKIDILTLFPEMFSPLEHSIVGKAREKGLLDIQYHNFRENAEKARHVDDEPYGGGQGMLLRVQPIFDSFDAIEKKNPRVILLDPAGKQFDQAYAEDLAQEEELIFICGHYEGYDERIKTLVTDEISLGDYVLTGGELAAMTMIDATVRLIPEVIGKESSHQDDSFSSGLLEYPQYTRPYDYRGMVVPDVLMSGHHEKIRQWRLYESLKKTYERRPDLLEHYQLTVEEEKMLAEIKENKE
Complex: SFG_A_2(4YVH) / Model_42(4YVH/A) = [6.6]	Download	895.11	32.77	MKIDILTLFPEMFSPLEHSIVGKAREKGLLDIQYHNFRENAEKARHVDDEPYGGGQGMLLRVQPIFDSFDAIEKKNPRVILLDPAGKQFDQAYAEDLAQEEELIFICGHYEGYDERIKTLVTDEISLGDYVLTGGELAAMTMIDATVRLIPEVIGKESSHQDDSFSSGLLEYPQYTRPYDYRGMVVPDVLMSGHHEKIRQWRLYESLKKTYERRPDLLEHYQLTVEEEKMLAEIKENKE
Complex: 21W_B_8(4MCB) / Model_57(4MCB/B) = [6.6]	Download	708.98	28.33	MKIDILTLFPEMFSPLEHSIVGKAREKGLLDIQYHNFRENAEKARHVDDEPYGGGQGMLLRVQPIFDSFDAIEKKNPRVILLDPAGKQFDQAYAEDLAQEEELIFICGHYEGYDERIKTLVTDEISLGDYVLTGGELAAMTMIDATVRLIPEVIGKESSHQDDSFSSGLLEYPQYTRPYDYRGMVVPDVLMSGHHEKIRQWRLYESLKKTYERRPDLLEHYQLTVEEEKMLAEIKENKE
Consensus [pKd Mean = 7.54]	-	1005 (s=184)	28 (s=2)	MKIDILTLFPEMFSPLEHSIVGKAREKGLLDIQYHNFRENAEKARHVDDEPYGGGQGMLLRVQPIFDSFDAIEKKNPRVILLDPAGKQFDQAYAEDLAQEEELIFICGHYEGYDERIKTLVTDEISLGDYVLTGGELAAMTMIDATVRLIPEVIGKESSHQDDSFSSGLLEYPQYTRPYDYRGMVVPDVLMSGHHEKIRQWRLYESLKKTYERRPDLLEHYQLTVEEEKMLAEIKENKE

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
GLN	56	CG	3	35	2[C], 1[N],
LEU	59	CD2	72	35	61[C], 3[N], 7[O],
LEU	59	CG	1	35	1[C],
LEU	60	CG	63	35	55[C], 1[N], 7[O],
LEU	60	CD1	92	35	81[C], 3[N], 8[O],
LEU	60	CD2	31	35	6[O], 25[C],
ILE	65	CD1	1	35	1[C],
ILE	80	CG2	1	35	1[O],
LEU	81	CD1	168	35	12[O], 141[C], 15[N],
LEU	81	CG	163	35	2[S], 17[O], 127[C], 17[N],
LEU	81	CD2	87	35	2[N], 77[C], 8[O],
LEU	82	CG	308	35	61[N], 207[C], 3[S], 37[O],
LEU	82	CD2	189	35	33[O], 3[S], 39[N], 114[C],
LEU	82	CD1	242	35	34[O], 3[S], 59[N], 146[C],
ASP	83	OD1	586	35	4[S], 59[O], 114[N], 409[C],
ASP	83	CG	599	35	3[S], 58[O], 124[N], 414[C],
ASP	83	OD2	510	35	3[S], 53[O], 374[C], 80[N],
PRO	84	CD	658	35	63[O], 4[S], 136[N], 455[C],
PRO	84	CG	658	35	63[O], 4[S], 455[C], 136[N],
GLN	88	CG	4	35	2[N], 2[C],
ILE	106	CG2	11	35	5[C], 6[O],
CYS	107	SG	11	35	5[C], 2[N], 4[O],
HIS	109	CD2	99	35	12[O], 82[C], 5[N],
HIS	109	ND1	147	35	113[C], 21[N], 13[O],
HIS	109	CE1	73	35	7[O], 57[C], 9[N],
HIS	109	CG	165	35	131[C], 21[N], 13[O],
HIS	109	NE2	47	35	1[N], 41[C], 5[O],
TYR	110	CD1	18	35	16[C], 1[N], 1[O],
TYR	110	CE2	1	35	1[C],
TYR	110	CD2	27	35	2[O], 25[C],
TYR	110	CG	46	35	2[N], 42[C], 2[O],
TYR	110	CE1	1	35	1[O],
GLU	111	OE2	157	35	130[C], 17[N], 9[O], 1[S],
GLU	111	CD	190	35	1[S], 10[O], 19[N], 160[C],
GLU	111	OE1	220	35	1[S], 14[O], 185[C], 20[N],
GLU	111	CG	163	35	9[O], 1[S], 135[C], 18[N],
TYR	113	CD1	185	35	16[O], 6[N], 163[C],
TYR	113	CE2	54	35	8[O], 45[C], 1[N],
TYR	113	CD2	56	35	48[C], 1[N], 7[O],
TYR	113	CE1	187	35	161[C], 10[N], 16[O],
TYR	113	CZ	126	35	111[C], 3[N], 12[O],
TYR	113	CG	108	35	2[N], 97[C], 9[O],
ILE	117	CD1	24	35	19[C], 1[N], 4[O],
ILE	117	CG1	4	35	1[N], 3[C],
GLU	124	CD	19	35	1[N], 16[C], 2[O],
GLU	124	OE2	70	35	7[O], 5[N], 58[C],
GLU	124	CG	20	35	8[O], 7[C], 5[N],
GLU	124	OE1	1	35	1[C],
ILE	125	CG1	6	35	3[C], 3[O],
ILE	125	CG2	90	35	3[S], 26[O], 34[C], 27[N],
ILE	125	CD1	1	35	1[O],
SER	126	OG	343	35	201[C], 98[N], 3[S], 41[O],
LEU	127	CG	266	35	3[S], 32[O], 161[C], 70[N],
LEU	127	CD2	192	35	103[C], 59[N], 27[O], 3[S],
LEU	127	CD1	270	35	32[O], 3[S], 160[C], 75[N],
ASP	129	OD2	18	35	11[C], 7[N],
ASP	129	CG	43	35	15[C], 28[N],
ASP	129	OD1	80	35	3[O], 34[N], 43[C],
TYR	130	CG	223	35	123[C], 69[N], 31[O],
TYR	130	CE1	316	35	184[C], 89[N], 3[S], 40[O],
TYR	130	CD1	329	35	95[N], 194[C], 39[O], 1[S],
TYR	130	CD2	166	35	28[O], 88[C], 50[N],
TYR	130	CE2	162	35	23[O], 50[N], 89[C],
TYR	130	CZ	229	35	120[C], 71[N], 38[O],
VAL	131	CG2	449	35	104[N], 320[C], 24[O], 1[S],
VAL	131	CG1	567	35	424[C], 113[N], 1[S], 29[O],
LEU	132	CD1	457	35	3[S], 47[O], 285[C], 122[N],
LEU	132	CG	495	35	3[S], 48[O], 318[C], 126[N],
LEU	132	CD2	399	35	238[C], 118[N], 42[O], 1[S],
THR	133	OG1	163	35	10[O], 102[C], 51[N],
THR	133	CG2	117	35	74[C], 35[N], 8[O],
GLU	136	OE2	7	35	3[C], 4[O],
GLU	136	OE1	182	35	138[C], 32[N], 12[O],
GLU	136	CD	34	35	6[O], 26[C], 2[N],
MET	142	CE	14	35	11[O], 1[C], 2[N],
MET	142	SD	1	35	1[O],
MET	142	CG	2	35	1[S], 1[O],
Total = 77


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