Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C7_S1
Best Complexes choosen after comparative docking [pKd > 3] : 4 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C7_S1
Complex: GLU_A_5(5K45) / Model_73(5K45/A) = [4.3]	Download	7184.82	34.92	MPKKILVLHTGGTISMQADASGAVVTSSDNPMNHVSNPLEGIQVHALDFFNLPSPHIKPKHMLVLYQKIKEEADNYDGVVITHGTDTLEETAYFLDTMEVPHMPIVLTGAMRSSNELGSDGVYNYLSALRVASDDRAADKGVLVVMNDEIHAAKYVTKTHTTNVSTFQTPTHGPLGLIMKQEILYFKTAEPRVRFDLDHIQGLVPIISAYAGMTDELIDMLDLEHLDGLIIQAFGAGNIPKETAQKLESLLQKGIPVALVSRCFNGIAEPVYAYQGGGVQLQKAGVFFVKELNAQKARLKLLIALNAGLTGQALKDYMEG
Complex: CAB_A_7(1DJO) / Model_81(1DJO/A) = [3.9]	Download	561.04	16.14	MPKKILVLHTGGTISMQADASGAVVTSSDNPMNHVSNPLEGIQVHALDFFNLPSPHIKPKHMLVLYQKIKEEADNYDGVVITHGTDTLEETAYFLDTMEVPHMPIVLTGAMRSSNELGSDGVYNYLSALRVASDDRAADKGVLVVMNDEIHAAKYVTKTHTTNVSTFQTPTHGPLGLIMKQEILYFKTAEPRVRFDLDHIQGLVPIISAYAGMTDELIDMLDLEHLDGLIIQAFGAGNIPKETAQKLESLLQKGIPVALVSRCFNGIAEPVYAYQGGGVQLQKAGVFFVKELNAQKARLKLLIALNAGLTGQALKDYMEG
Complex: ASP_A_2(2WLT) / Model_69(2WLT/A) = [3.4]	Download	7547.04	34.03	MPKKILVLHTGGTISMQADASGAVVTSSDNPMNHVSNPLEGIQVHALDFFNLPSPHIKPKHMLVLYQKIKEEADNYDGVVITHGTDTLEETAYFLDTMEVPHMPIVLTGAMRSSNELGSDGVYNYLSALRVASDDRAADKGVLVVMNDEIHAAKYVTKTHTTNVSTFQTPTHGPLGLIMKQEILYFKTAEPRVRFDLDHIQGLVPIISAYAGMTDELIDMLDLEHLDGLIIQAFGAGNIPKETAQKLESLLQKGIPVALVSRCFNGIAEPVYAYQGGGVQLQKAGVFFVKELNAQKARLKLLIALNAGLTGQALKDYMEG
Complex: DAS_B_6(1HG1) / Model_40(1HG1/B) = [3.1]	Download	446.64	20.13	MPKKILVLHTGGTISMQADASGAVVTSSDNPMNHVSNPLEGIQVHALDFFNLPSPHIKPKHMLVLYQKIKEEADNYDGVVITHGTDTLEETAYFLDTMEVPHMPIVLTGAMRSSNELGSDGVYNYLSALRVASDDRAADKGVLVVMNDEIHAAKYVTKTHTTNVSTFQTPTHGPLGLIMKQEILYFKTAEPRVRFDLDHIQGLVPIISAYAGMTDELIDMLDLEHLDGLIIQAFGAGNIPKETAQKLESLLQKGIPVALVSRCFNGIAEPVYAYQGGGVQLQKAGVFFVKELNAQKARLKLLIALNAGLTGQALKDYMEG
Consensus [pKd Mean = 3.67]	-	3934 (s=3433)	26 (s=8)	MPKKILVLHTGGTISMQADASGAVVTSSDNPMNHVSNPLEGIQVHALDFFNLPSPHIKPKHMLVLYQKIKEEADNYDGVVITHGTDTLEETAYFLDTMEVPHMPIVLTGAMRSSNELGSDGVYNYLSALRVASDDRAADKGVLVVMNDEIHAAKYVTKTHTTNVSTFQTPTHGPLGLIMKQEILYFKTAEPRVRFDLDHIQGLVPIISAYAGMTDELIDMLDLEHLDGLIIQAFGAGNIPKETAQKLESLLQKGIPVALVSRCFNGIAEPVYAYQGGGVQLQKAGVFFVKELNAQKARLKLLIALNAGLTGQALKDYMEG

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
HIS	9	CE1	1	4	1[O],
HIS	9	NE2	1	4	1[O],
THR	10	OG1	3	4	3[O],
THR	13	OG1	18	4	2[N], 8[O], 8[C],
THR	13	CG2	18	4	8[C], 8[O], 2[N],
ILE	14	CG2	11	4	7[O], 4[C],
ILE	14	CG1	1	4	1[O],
SER	15	OG	2	4	2[O],
MET	16	SD	8	4	3[O], 1[N], 4[C],
MET	16	CE	6	4	2[O], 3[C], 1[N],
MET	16	CG	6	4	2[O], 1[N], 3[C],
SER	27	OG	9	4	4[C], 4[O], 1[N],
SER	28	OG	1	4	1[O],
PHE	50	CE1	1	4	1[O],
ASN	51	CG	1	4	1[O],
ASN	51	OD1	2	4	1[C], 1[O],
PRO	53	CD	24	4	9[O], 11[C], 4[N],
PRO	53	CG	27	4	10[O], 13[C], 4[N],
SER	54	OG	37	4	15[O], 4[N], 18[C],
PRO	55	CD	35	4	17[C], 14[O], 4[N],
PRO	55	CG	34	4	13[O], 4[N], 17[C],
HIS	56	CG	1	4	1[O],
HIS	56	CD2	12	4	5[O], 4[C], 3[N],
HIS	56	NE2	2	4	2[N],
ILE	57	CD1	4	4	1[C], 3[O],
ILE	57	CG1	5	4	1[C], 4[O],
HIS	83	CG	15	4	4[C], 11[O],
HIS	83	CE1	15	4	4[C], 11[O],
HIS	83	CD2	2	4	2[O],
HIS	83	NE2	7	4	7[O],
HIS	83	ND1	18	4	7[C], 11[O],
THR	85	OG1	37	4	4[N], 15[O], 18[C],
THR	85	CG2	36	4	18[C], 14[O], 4[N],
ASP	86	CG	37	4	18[C], 15[O], 4[N],
ASP	86	OD2	37	4	4[N], 15[O], 18[C],
ASP	86	OD1	37	4	18[C], 15[O], 4[N],
THR	87	CG2	12	4	7[O], 1[N], 4[C],
THR	87	OG1	13	4	4[C], 8[O], 1[N],
LEU	88	CD2	1	4	1[O],
LEU	88	CD1	3	4	1[C], 2[O],
MET	111	CG	13	4	6[O], 7[C],
MET	111	SD	23	4	12[C], 2[N], 9[O],
MET	111	CE	13	4	7[C], 6[O],
ARG	112	CG	1	4	1[C],
SER	113	OG	2	4	1[C], 1[O],
GLU	116	OE2	2	4	2[C],
ASP	120	OD1	3	4	3[O],
ASP	120	CG	1	4	1[O],
ASP	120	OD2	3	4	3[O],
MET	146	CE	7	4	2[C], 5[O],
MET	146	SD	2	4	2[O],
LYS	158	NZ	34	4	17[C], 13[O], 4[N],
LYS	158	CG	5	4	3[O], 2[C],
LYS	158	CD	22	4	2[N], 10[O], 10[C],
LYS	158	CE	28	4	10[O], 14[C], 4[N],
THR	166	CG2	2	4	2[O],
THR	166	OG1	3	4	2[O], 1[C],
PHE	167	CE2	1	4	1[O],
PHE	167	CZ	9	4	8[O], 1[C],
PHE	167	CE1	7	4	2[C], 5[O],
Total = 60


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