Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_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 C2_S1
Complex: AGP_A_2(2ZJ4) / Model_18(2ZJ4/A) = [4.5]	Download	637.68	29.57	MCGIVGVVGNTNATDILIQGLEKLEYRGYDSAGIFVLDGADNHLVKAVGRIAELSAKTAGVEGTTGIGHTRWATHGKPTEDNAHPHRSETERFVLVHNGVIENYLEIKEEYLAGHHFKGQTDTEIAVHLIGKFAEEDGLSVLEAFKKALHIIRGSYAFALIDSENPDVIYVAKNKSPLLIGLGEGYNMVCSDAMAMIRETNQYMEIHDQELVIVKADSVEVQDYDGNSRERASYTAELDLSDIGKGTYPYYMLKEIDEQPTVMRKLIQAYTDDAGQVVIDPAIIKAVQDADRIYILAAGTSYHAGFASKKMLEELTDTPVELGISSEWGYGMPLLSKKPLFIFISQSGETADSRQVLVKANEMGIPSLTVTNVPGSTLSREANYTMLLHAGPEIAVASTKAYTAQIAALAFLAKAVGEANGNAKAQAFDLVHELSIVAQSIESTLSEKETIEAKVRELLETTRNAFYIGRGQDYYVAMEASLKLKEISYIQCEGFAAGELKHGTIALIEEGTPVLALLSDPVLANHTRGNIQEVAARGAKVLTIAEENVAKDTDDIVLTTVHPYLSPISMVVPTQLVAYFATLHRGLDVDKPRNLAKSVTVE
Complex: G6Q_B_4(2J6H) / Model_25(2J6H/B) = [4.4]	Download	587.98	26.10	MCGIVGVVGNTNATDILIQGLEKLEYRGYDSAGIFVLDGADNHLVKAVGRIAELSAKTAGVEGTTGIGHTRWATHGKPTEDNAHPHRSETERFVLVHNGVIENYLEIKEEYLAGHHFKGQTDTEIAVHLIGKFAEEDGLSVLEAFKKALHIIRGSYAFALIDSENPDVIYVAKNKSPLLIGLGEGYNMVCSDAMAMIRETNQYMEIHDQELVIVKADSVEVQDYDGNSRERASYTAELDLSDIGKGTYPYYMLKEIDEQPTVMRKLIQAYTDDAGQVVIDPAIIKAVQDADRIYILAAGTSYHAGFASKKMLEELTDTPVELGISSEWGYGMPLLSKKPLFIFISQSGETADSRQVLVKANEMGIPSLTVTNVPGSTLSREANYTMLLHAGPEIAVASTKAYTAQIAALAFLAKAVGEANGNAKAQAFDLVHELSIVAQSIESTLSEKETIEAKVRELLETTRNAFYIGRGQDYYVAMEASLKLKEISYIQCEGFAAGELKHGTIALIEEGTPVLALLSDPVLANHTRGNIQEVAARGAKVLTIAEENVAKDTDDIVLTTVHPYLSPISMVVPTQLVAYFATLHRGLDVDKPRNLAKSVTVE
Complex: GLP_A_2(1MOQ) / Model_9(1MOQ/A) = [4.4]	Download	599.30	27.83	MCGIVGVVGNTNATDILIQGLEKLEYRGYDSAGIFVLDGADNHLVKAVGRIAELSAKTAGVEGTTGIGHTRWATHGKPTEDNAHPHRSETERFVLVHNGVIENYLEIKEEYLAGHHFKGQTDTEIAVHLIGKFAEEDGLSVLEAFKKALHIIRGSYAFALIDSENPDVIYVAKNKSPLLIGLGEGYNMVCSDAMAMIRETNQYMEIHDQELVIVKADSVEVQDYDGNSRERASYTAELDLSDIGKGTYPYYMLKEIDEQPTVMRKLIQAYTDDAGQVVIDPAIIKAVQDADRIYILAAGTSYHAGFASKKMLEELTDTPVELGISSEWGYGMPLLSKKPLFIFISQSGETADSRQVLVKANEMGIPSLTVTNVPGSTLSREANYTMLLHAGPEIAVASTKAYTAQIAALAFLAKAVGEANGNAKAQAFDLVHELSIVAQSIESTLSEKETIEAKVRELLETTRNAFYIGRGQDYYVAMEASLKLKEISYIQCEGFAAGELKHGTIALIEEGTPVLALLSDPVLANHTRGNIQEVAARGAKVLTIAEENVAKDTDDIVLTTVHPYLSPISMVVPTQLVAYFATLHRGLDVDKPRNLAKSVTVE
Complex: G6P_A_2(1MOR) / Model_10(1MOR/A) = [4.2]	Download	636.85	31.14	MCGIVGVVGNTNATDILIQGLEKLEYRGYDSAGIFVLDGADNHLVKAVGRIAELSAKTAGVEGTTGIGHTRWATHGKPTEDNAHPHRSETERFVLVHNGVIENYLEIKEEYLAGHHFKGQTDTEIAVHLIGKFAEEDGLSVLEAFKKALHIIRGSYAFALIDSENPDVIYVAKNKSPLLIGLGEGYNMVCSDAMAMIRETNQYMEIHDQELVIVKADSVEVQDYDGNSRERASYTAELDLSDIGKGTYPYYMLKEIDEQPTVMRKLIQAYTDDAGQVVIDPAIIKAVQDADRIYILAAGTSYHAGFASKKMLEELTDTPVELGISSEWGYGMPLLSKKPLFIFISQSGETADSRQVLVKANEMGIPSLTVTNVPGSTLSREANYTMLLHAGPEIAVASTKAYTAQIAALAFLAKAVGEANGNAKAQAFDLVHELSIVAQSIESTLSEKETIEAKVRELLETTRNAFYIGRGQDYYVAMEASLKLKEISYIQCEGFAAGELKHGTIALIEEGTPVLALLSDPVLANHTRGNIQEVAARGAKVLTIAEENVAKDTDDIVLTTVHPYLSPISMVVPTQLVAYFATLHRGLDVDKPRNLAKSVTVE
Complex: BG6_B_4(2PUW) / Model_33(2PUW/B) = [3.1]	Download	577.01	20.19	MCGIVGVVGNTNATDILIQGLEKLEYRGYDSAGIFVLDGADNHLVKAVGRIAELSAKTAGVEGTTGIGHTRWATHGKPTEDNAHPHRSETERFVLVHNGVIENYLEIKEEYLAGHHFKGQTDTEIAVHLIGKFAEEDGLSVLEAFKKALHIIRGSYAFALIDSENPDVIYVAKNKSPLLIGLGEGYNMVCSDAMAMIRETNQYMEIHDQELVIVKADSVEVQDYDGNSRERASYTAELDLSDIGKGTYPYYMLKEIDEQPTVMRKLIQAYTDDAGQVVIDPAIIKAVQDADRIYILAAGTSYHAGFASKKMLEELTDTPVELGISSEWGYGMPLLSKKPLFIFISQSGETADSRQVLVKANEMGIPSLTVTNVPGSTLSREANYTMLLHAGPEIAVASTKAYTAQIAALAFLAKAVGEANGNAKAQAFDLVHELSIVAQSIESTLSEKETIEAKVRELLETTRNAFYIGRGQDYYVAMEASLKLKEISYIQCEGFAAGELKHGTIALIEEGTPVLALLSDPVLANHTRGNIQEVAARGAKVLTIAEENVAKDTDDIVLTTVHPYLSPISMVVPTQLVAYFATLHRGLDVDKPRNLAKSVTVE
Consensus [pKd Mean = 4.12]	-	607 (s=25)	26 (s=3)	MCGIVGVVGNTNATDILIQGLEKLEYRGYDSAGIFVLDGADNHLVKAVGRIAELSAKTAGVEGTTGIGHTRWATHGKPTEDNAHPHRSETERFVLVHNGVIENYLEIKEEYLAGHHFKGQTDTEIAVHLIGKFAEEDGLSVLEAFKKALHIIRGSYAFALIDSENPDVIYVAKNKSPLLIGLGEGYNMVCSDAMAMIRETNQYMEIHDQELVIVKADSVEVQDYDGNSRERASYTAELDLSDIGKGTYPYYMLKEIDEQPTVMRKLIQAYTDDAGQVVIDPAIIKAVQDADRIYILAAGTSYHAGFASKKMLEELTDTPVELGISSEWGYGMPLLSKKPLFIFISQSGETADSRQVLVKANEMGIPSLTVTNVPGSTLSREANYTMLLHAGPEIAVASTKAYTAQIAALAFLAKAVGEANGNAKAQAFDLVHELSIVAQSIESTLSEKETIEAKVRELLETTRNAFYIGRGQDYYVAMEASLKLKEISYIQCEGFAAGELKHGTIALIEEGTPVLALLSDPVLANHTRGNIQEVAARGAKVLTIAEENVAKDTDDIVLTTVHPYLSPISMVVPTQLVAYFATLHRGLDVDKPRNLAKSVTVE

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
TYR	26	CD2	1	5	1[O],
MET	252	CE	1	5	1[O],
THR	300	CG2	55	5	1[N], 24[O], 26[C], 4[P],
THR	300	OG1	61	5	29[C], 2[N], 30[O],
SER	301	OG	68	5	27[C], 36[O], 5[P],
HIS	303	ND1	8	5	8[O],
HIS	303	CG	7	5	7[O],
HIS	303	NE2	6	5	2[C], 4[O],
HIS	303	CE1	7	5	7[O],
HIS	303	CD2	5	5	2[C], 3[O],
SER	325	OG	6	5	2[C], 4[O],
ILE	344	CG2	17	5	1[C], 11[O], 5[P],
SER	345	OG	49	5	29[O], 15[C], 5[P],
GLN	346	NE2	57	5	5[P], 19[C], 32[O], 1[N],
GLN	346	OE1	16	5	5[P], 11[O],
GLN	346	CD	34	5	24[O], 5[C], 5[P],
GLN	346	CG	51	5	5[P], 29[O], 17[C],
SER	347	OG	53	5	5[P], 28[O], 20[C],
GLU	349	CG	5	5	5[O],
THR	350	CG2	63	5	24[C], 34[O], 5[P],
THR	350	OG1	66	5	5[P], 27[C], 34[O],
ASP	352	OD2	1	5	1[O],
ASP	352	OD1	1	5	1[O],
SER	353	OG	37	5	22[O], 10[C], 5[P],
ARG	354	CG	1	5	1[O],
THR	371	CG2	5	5	5[O],
THR	371	OG1	9	5	2[P], 7[O],
VAL	373	CG2	5	5	5[O],
LEU	378	CD1	13	5	3[P], 10[O],
LEU	378	CD2	6	5	1[P], 5[O],
LEU	378	CG	4	5	4[O],
GLU	393	CD	9	5	6[O], 1[N], 2[C],
GLU	393	CG	2	5	2[O],
GLU	393	OE2	11	5	1[P], 8[O], 2[C],
GLU	393	OE1	35	5	3[P], 11[C], 19[O], 2[N],
VAL	396	CG1	39	5	2[N], 16[O], 21[C],
VAL	396	CG2	16	5	9[C], 2[N], 5[O],
SER	398	OG	65	5	33[O], 2[N], 25[C], 5[P],
THR	399	CG2	1	5	1[O],
TYR	402	CG	1	5	1[O],
TYR	402	CD1	4	5	4[O],
GLN	405	NE2	36	5	7[C], 24[O], 5[P],
GLN	405	CG	6	5	6[O],
GLN	405	OE1	29	5	5[P], 20[O], 4[C],
GLN	405	CD	26	5	20[O], 1[C], 5[P],
GLU	479	OE2	20	5	12[O], 8[C],
GLU	479	OE1	24	5	12[O], 12[C],
GLU	479	CD	16	5	4[C], 12[O],
GLU	479	CG	3	5	1[C], 2[O],
LEU	482	CD1	37	5	2[N], 18[O], 17[C],
LEU	482	CD2	49	5	2[N], 21[O], 26[C],
LEU	482	CG	37	5	19[C], 1[N], 17[O],
LYS	483	CG	5	5	2[C], 3[O],
LYS	483	NZ	32	5	16[C], 2[N], 14[O],
LYS	483	CD	11	5	4[C], 6[O], 1[N],
LYS	483	CE	22	5	10[C], 11[O], 1[N],
GLU	486	CG	39	5	20[C], 2[N], 17[O],
GLU	486	CD	49	5	2[N], 21[O], 26[C],
GLU	486	OE1	44	5	22[C], 20[O], 2[N],
GLU	486	OE2	54	5	2[N], 24[O], 28[C],
ILE	487	CG2	3	5	1[C], 2[O],
ILE	487	CD1	1	5	1[O],
PRO	592	CD	3	5	1[O], 2[N],
PRO	592	CG	4	5	2[N], 1[O], 1[C],
LEU	595	CG	16	5	2[N], 5[O], 9[C],
LEU	595	CD1	21	5	8[O], 2[N], 11[C],
LEU	595	CD2	21	5	11[C], 8[O], 2[N],
LYS	597	NZ	55	5	27[O], 2[N], 22[C], 4[P],
LYS	597	CD	52	5	26[O], 2[N], 20[C], 4[P],
LYS	597	CG	42	5	19[O], 2[N], 17[C], 4[P],
LYS	597	CE	51	5	4[P], 2[N], 26[O], 19[C],
SER	598	OG	41	5	4[P], 14[C], 22[O], 1[N],
VAL	599	CG1	12	5	6[O], 6[C],
VAL	599	CG2	44	5	17[O], 2[N], 23[C], 2[P],
THR	600	CG2	2	5	2[O],
Total = 75


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