Atome 2 Filter

Binding Site Prediction
[Download fasta file] - [Download text file]
Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 2 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: LMS_A_3(1H3N) / Model_3(1H3N/A) = [6.2]	Download	838.15	25.19	MSFYNHKEIEPKWQGYWAEHHTFKTGTDASKPKFYALDMFPYPSGVGLHVGHPEGYTATDILSRYKRAQGYNVLHPMGWDAFGLPAEQYAMDTGNDPAEFTAENIANFKRQINALGFSYDWDREVNTTDPNYYKWTQWIFTKLYEKGLAYEAEVPVNWVEELGTAIANEEVLPDGTSERGGYPVVRKPMRQWMLKITAYAERLLNDLDELDWSESIKDMQRNWIGKSTGANVTFKVKGTDKEFTVFTTRPDTLFGATFTVLAPEHELVDAITSSEQAEAVADYKHQASLKSDLVRTDLAKEKTGVWTGAYAINPVNGKEMPIWIADYVLASYGTGAVMAVPAHDQRDWEFAKQFDLPIVEVLEGGNVEEAAYTEDGLHVNSDFLDGLNKEDAIAKIVACLEEKGCGQEKVTYRLRDWLFSRQRYWGEPIPIIHWEDGTSTAVPETELPLVLPVTKDIRPSGTGESPLANLTDWLEVTREDGVKGRRETNTMPQWAGSSWYYLRYIDPHNTEKLADEDLLKQWLPVDIYVGGAEHAVLHLLYARFWHKFLYDLGVVPTKEPFQKLFNQGMILGTSYRDHRGALVATDKVEKRDGSFFHIETGEELEQAPAKMSKSLKNVVNPDDVVEQYGADTLRVYEMFMGPLDASIAWSEEGLEGSRKFLDRVYRLITSKEILAENNGALDKAYNETVKAVTEQIESLKFNTAIAQLMVFVNAANKEDKLYVDYAKGFIQLIAPFAPHLAEELWQTVAETGESISYVAWPTWDESKLVEDEIEIVVQIKGKVRAKLMVAKDLSREELQEIALADEKVKAEIDGKEIVKVISVPNKLVNIVVK
Complex: LEU_A_2(1H3N) / Model_3(1H3N/A) = [3.3]	Download	19410.51	20.43	MSFYNHKEIEPKWQGYWAEHHTFKTGTDASKPKFYALDMFPYPSGVGLHVGHPEGYTATDILSRYKRAQGYNVLHPMGWDAFGLPAEQYAMDTGNDPAEFTAENIANFKRQINALGFSYDWDREVNTTDPNYYKWTQWIFTKLYEKGLAYEAEVPVNWVEELGTAIANEEVLPDGTSERGGYPVVRKPMRQWMLKITAYAERLLNDLDELDWSESIKDMQRNWIGKSTGANVTFKVKGTDKEFTVFTTRPDTLFGATFTVLAPEHELVDAITSSEQAEAVADYKHQASLKSDLVRTDLAKEKTGVWTGAYAINPVNGKEMPIWIADYVLASYGTGAVMAVPAHDQRDWEFAKQFDLPIVEVLEGGNVEEAAYTEDGLHVNSDFLDGLNKEDAIAKIVACLEEKGCGQEKVTYRLRDWLFSRQRYWGEPIPIIHWEDGTSTAVPETELPLVLPVTKDIRPSGTGESPLANLTDWLEVTREDGVKGRRETNTMPQWAGSSWYYLRYIDPHNTEKLADEDLLKQWLPVDIYVGGAEHAVLHLLYARFWHKFLYDLGVVPTKEPFQKLFNQGMILGTSYRDHRGALVATDKVEKRDGSFFHIETGEELEQAPAKMSKSLKNVVNPDDVVEQYGADTLRVYEMFMGPLDASIAWSEEGLEGSRKFLDRVYRLITSKEILAENNGALDKAYNETVKAVTEQIESLKFNTAIAQLMVFVNAANKEDKLYVDYAKGFIQLIAPFAPHLAEELWQTVAETGESISYVAWPTWDESKLVEDEIEIVVQIKGKVRAKLMVAKDLSREELQEIALADEKVKAEIDGKEIVKVISVPNKLVNIVVK
Consensus [pKd Mean = 4.75]	-	10124 (s=9286)	22 (s=2)	MSFYNHKEIEPKWQGYWAEHHTFKTGTDASKPKFYALDMFPYPSGVGLHVGHPEGYTATDILSRYKRAQGYNVLHPMGWDAFGLPAEQYAMDTGNDPAEFTAENIANFKRQINALGFSYDWDREVNTTDPNYYKWTQWIFTKLYEKGLAYEAEVPVNWVEELGTAIANEEVLPDGTSERGGYPVVRKPMRQWMLKITAYAERLLNDLDELDWSESIKDMQRNWIGKSTGANVTFKVKGTDKEFTVFTTRPDTLFGATFTVLAPEHELVDAITSSEQAEAVADYKHQASLKSDLVRTDLAKEKTGVWTGAYAINPVNGKEMPIWIADYVLASYGTGAVMAVPAHDQRDWEFAKQFDLPIVEVLEGGNVEEAAYTEDGLHVNSDFLDGLNKEDAIAKIVACLEEKGCGQEKVTYRLRDWLFSRQRYWGEPIPIIHWEDGTSTAVPETELPLVLPVTKDIRPSGTGESPLANLTDWLEVTREDGVKGRRETNTMPQWAGSSWYYLRYIDPHNTEKLADEDLLKQWLPVDIYVGGAEHAVLHLLYARFWHKFLYDLGVVPTKEPFQKLFNQGMILGTSYRDHRGALVATDKVEKRDGSFFHIETGEELEQAPAKMSKSLKNVVNPDDVVEQYGADTLRVYEMFMGPLDASIAWSEEGLEGSRKFLDRVYRLITSKEILAENNGALDKAYNETVKAVTEQIESLKFNTAIAQLMVFVNAANKEDKLYVDYAKGFIQLIAPFAPHLAEELWQTVAETGESISYVAWPTWDESKLVEDEIEIVVQIKGKVRAKLMVAKDLSREELQEIALADEKVKAEIDGKEIVKVISVPNKLVNIVVK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LEU	37	CD2	1	2	1[C],
LEU	37	CG	1	2	1[C],
ASP	38	OD1	5	2	2[O], 3[C],
ASP	38	CG	3	2	2[C], 1[O],
MET	39	CG	19	2	2[N], 11[C], 5[O], 1[S],
MET	39	SD	19	2	2[N], 1[S], 5[O], 11[C],
MET	39	CE	14	2	11[C], 3[O],
PHE	40	CD1	12	2	2[O], 7[C], 1[S], 2[N],
PHE	40	CZ	8	2	6[C], 2[N],
PHE	40	CG	10	2	1[O], 7[C], 2[N],
PHE	40	CE2	6	2	1[N], 5[C],
PHE	40	CD2	6	2	1[N], 5[C],
PHE	40	CE1	9	2	1[O], 6[C], 2[N],
PRO	41	CG	14	2	2[N], 1[S], 5[O], 6[C],
PRO	41	CD	16	2	2[N], 1[S], 5[O], 8[C],
TYR	42	CD1	14	2	2[N], 1[S], 4[O], 7[C],
TYR	42	CG	14	2	2[N], 7[C], 4[O], 1[S],
TYR	42	CE2	16	2	2[N], 1[S], 4[O], 9[C],
TYR	42	CE1	13	2	1[S], 6[C], 4[O], 2[N],
TYR	42	CD2	16	2	2[N], 9[C], 4[O], 1[S],
TYR	42	CZ	14	2	2[N], 1[S], 4[O], 7[C],
PRO	43	CD	4	2	2[N], 1[S], 1[O],
SER	44	OG	4	2	2[O], 1[S], 1[N],
LEU	48	CD2	11	2	3[N], 4[O], 3[C], 1[S],
LEU	48	CD1	1	2	1[O],
LEU	48	CG	2	2	1[C], 1[O],
HIS	49	CD2	8	2	4[N], 4[C],
HIS	49	ND1	12	2	5[N], 1[O], 6[C],
HIS	49	CE1	14	2	5[N], 7[C], 2[O],
HIS	49	CG	9	2	5[C], 4[N],
HIS	49	NE2	15	2	6[C], 4[O], 5[N],
VAL	50	CG1	4	2	2[C], 2[N],
HIS	52	CG	23	2	1[S], 10[C], 6[O], 6[N],
HIS	52	CE1	21	2	6[N], 4[O], 10[C], 1[S],
HIS	52	NE2	25	2	1[S], 11[C], 7[O], 6[N],
HIS	52	CD2	25	2	6[N], 11[C], 7[O], 1[S],
HIS	52	ND1	20	2	5[N], 4[O], 10[C], 1[S],
PRO	53	CD	12	2	6[C], 1[O], 5[N],
GLU	54	OE1	10	2	5[N], 5[C],
GLU	54	CG	7	2	3[N], 4[C],
GLU	54	CD	7	2	3[N], 4[C],
GLU	54	OE2	4	2	2[C], 2[N],
TYR	56	CG	7	2	2[O], 4[C], 1[N],
TYR	56	CD2	9	2	1[N], 4[O], 4[C],
TYR	56	CZ	21	2	4[N], 9[C], 7[O], 1[S],
TYR	56	CE2	14	2	4[O], 7[C], 1[S], 2[N],
TYR	56	CE1	16	2	3[N], 1[S], 7[C], 5[O],
TYR	56	CD1	9	2	1[N], 3[O], 5[C],
ASP	80	CG	11	2	2[N], 1[S], 2[O], 6[C],
ASP	80	OD2	13	2	2[N], 6[C], 4[O], 1[S],
ASP	80	OD1	8	2	2[N], 6[C],
PRO	85	CD	1	2	1[N],
PRO	85	CG	7	2	1[S], 2[C], 2[O], 2[N],
TYR	89	CE1	2	2	2[O],
TYR	89	CZ	1	2	1[O],
PHE	108	CE2	1	2	1[O],
PHE	108	CZ	1	2	1[O],
PHE	108	CD2	1	2	1[O],
PHE	108	CE1	1	2	1[O],
GLU	178	OE1	1	2	1[O],
GLU	178	OE2	1	2	1[O],
GLN	493	CD	5	2	1[N], 4[C],
GLN	493	CG	4	2	3[C], 1[N],
GLN	493	NE2	6	2	1[N], 1[O], 4[C],
GLN	493	OE1	6	2	4[C], 2[N],
TRP	494	CD2	6	2	5[C], 1[N],
TRP	494	CZ2	9	2	1[O], 6[C], 2[N],
TRP	494	NE1	3	2	3[C],
TRP	494	CE2	8	2	1[O], 6[C], 1[N],
TRP	494	CG	2	2	2[C],
TRP	494	CE3	8	2	1[N], 1[O], 6[C],
TRP	494	CZ3	9	2	2[N], 6[C], 1[O],
TRP	494	CD1	1	2	1[C],
SER	497	OG	7	2	1[N], 6[C],
SER	498	OG	1	2	1[C],
TYR	500	CD2	4	2	4[C],
TYR	500	CD1	5	2	1[N], 4[C],
TYR	500	CZ	6	2	5[C], 1[N],
TYR	500	CE2	5	2	1[N], 4[C],
TYR	500	CE1	6	2	5[C], 1[N],
TYR	500	CG	4	2	4[C],
TYR	501	CE2	1	2	1[C],
TYR	501	CD2	1	2	1[C],
TYR	528	CE1	4	2	1[O], 3[C],
TYR	528	CE2	4	2	4[C],
TYR	528	CD2	1	2	1[C],
TYR	528	CG	1	2	1[C],
TYR	528	CD1	1	2	1[C],
TYR	528	CZ	5	2	4[C], 1[O],
VAL	529	CG1	3	2	1[N], 1[C], 1[O],
GLU	533	CD	24	2	4[N], 6[O], 13[C], 1[S],
GLU	533	OE1	21	2	11[C], 6[O], 4[N],
GLU	533	OE2	26	2	13[C], 7[O], 1[S], 5[N],
GLU	533	CG	19	2	2[N], 1[S], 10[C], 6[O],
HIS	534	CE1	19	2	6[O], 10[C], 1[S], 2[N],
HIS	534	ND1	16	2	1[S], 8[C], 5[O], 2[N],
HIS	534	CG	18	2	5[O], 10[C], 1[S], 2[N],
HIS	534	NE2	21	2	2[N], 11[C], 7[O], 1[S],
HIS	534	CD2	20	2	6[O], 11[C], 1[S], 2[N],
LEU	537	CD1	1	2	1[C],
HIS	538	CG	8	2	1[N], 1[O], 6[C],
HIS	538	CD2	8	2	6[C], 1[O], 1[N],
HIS	538	CE1	6	2	1[N], 5[C],
HIS	538	ND1	6	2	1[N], 5[C],
HIS	538	NE2	6	2	1[N], 5[C],
LEU	539	CD2	1	2	1[C],
LEU	539	CG	1	2	1[C],
TYR	541	CD2	1	2	1[C],
PHE	561	CE1	1	2	1[C],
PHE	561	CZ	1	2	1[C],
PHE	561	CE2	1	2	1[C],
ASN	566	OD1	2	2	2[O],
GLN	567	OE1	16	2	3[N], 10[C], 3[O],
GLN	567	NE2	19	2	4[O], 10[C], 5[N],
GLN	567	CD	17	2	4[N], 10[C], 3[O],
GLN	567	CG	17	2	9[C], 3[O], 5[N],
MET	569	SD	17	2	3[O], 9[C], 5[N],
MET	569	CG	13	2	7[C], 1[O], 5[N],
MET	569	CE	18	2	4[O], 9[C], 5[N],
ILE	570	CG2	8	2	4[C], 4[N],
ILE	570	CG1	10	2	5[C], 5[N],
ILE	570	CD1	11	2	6[C], 5[N],
LEU	571	CG	3	2	1[C], 2[N],
LEU	571	CD2	4	2	2[N], 2[C],
LYS	610	CD	5	2	2[C], 3[N],
LYS	610	CG	6	2	3[N], 3[C],
LYS	610	CE	2	2	1[N], 1[C],
MET	611	SD	6	2	3[N], 3[C],
MET	611	CG	5	2	3[N], 2[C],
MET	611	CE	3	2	1[C], 2[N],
SER	612	OG	2	2	2[N],
LEU	615	CD1	1	2	1[N],
ASN	617	OD1	1	2	1[N],
VAL	618	CG2	2	2	2[N],
LEU	643	CD1	2	2	1[N], 1[C],
ILE	647	CG1	2	2	1[C], 1[N],
ILE	647	CD1	2	2	1[N], 1[C],
Total = 137


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