Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_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 C1_S1
Complex: KAM_A_5(1DJ9) / Model_20(1DJ9/A) = [4.6]	Download	1038.36	21.79	MSSKELTMYLEKELDQLKEKGLYNTIDILESENGACIIVDGKKMINLASNNYLGFANREELKKACIEATETYGVGAGAVRTINGSLKIHQQLEEKIAEFKGTEAAIAFQSGFNCNMGAISAVMTKEDAILSDELNHASIIDGCRLSGAKIIRIKHQDMKDLEKKAKEAIESKKYKKIMYITDGVFSMDGDIARLPEIIPIVEKYGLITYVDDAHGSGVTGKGAGTVKHFGLSDKIDMQMGTLSKAIGVVGGYVAGSKTLIDWLKARSRPFLFSTSLTPGAAAAALASITLMQEHPELVEKVWENANYFKEELKKVGYNIGMSETPITPVILGDEKVTQTFSKKLIEHGIYAKPIVYPTVPLGTGRIRNMPTAEHTREMLDEAVAVYQKIGKEMEII
Complex: PMP_A_2(2XBN) / Model_12(2XBN/A) = [4.0]	Download	763.73	10.74	MSSKELTMYLEKELDQLKEKGLYNTIDILESENGACIIVDGKKMINLASNNYLGFANREELKKACIEATETYGVGAGAVRTINGSLKIHQQLEEKIAEFKGTEAAIAFQSGFNCNMGAISAVMTKEDAILSDELNHASIIDGCRLSGAKIIRIKHQDMKDLEKKAKEAIESKKYKKIMYITDGVFSMDGDIARLPEIIPIVEKYGLITYVDDAHGSGVTGKGAGTVKHFGLSDKIDMQMGTLSKAIGVVGGYVAGSKTLIDWLKARSRPFLFSTSLTPGAAAAALASITLMQEHPELVEKVWENANYFKEELKKVGYNIGMSETPITPVILGDEKVTQTFSKKLIEHGIYAKPIVYPTVPLGTGRIRNMPTAEHTREMLDEAVAVYQKIGKEMEII
Complex: LLF_A_3(2G6W) / Model_19(2G6W/A) = [3.9]	Download	767.96	7.60	MSSKELTMYLEKELDQLKEKGLYNTIDILESENGACIIVDGKKMINLASNNYLGFANREELKKACIEATETYGVGAGAVRTINGSLKIHQQLEEKIAEFKGTEAAIAFQSGFNCNMGAISAVMTKEDAILSDELNHASIIDGCRLSGAKIIRIKHQDMKDLEKKAKEAIESKKYKKIMYITDGVFSMDGDIARLPEIIPIVEKYGLITYVDDAHGSGVTGKGAGTVKHFGLSDKIDMQMGTLSKAIGVVGGYVAGSKTLIDWLKARSRPFLFSTSLTPGAAAAALASITLMQEHPELVEKVWENANYFKEELKKVGYNIGMSETPITPVILGDEKVTQTFSKKLIEHGIYAKPIVYPTVPLGTGRIRNMPTAEHTREMLDEAVAVYQKIGKEMEII
Complex: PLP_B_4(3TQX) / Model_59(3TQX/B) = [3.4]	Download	618.93	6.90	MSSKELTMYLEKELDQLKEKGLYNTIDILESENGACIIVDGKKMINLASNNYLGFANREELKKACIEATETYGVGAGAVRTINGSLKIHQQLEEKIAEFKGTEAAIAFQSGFNCNMGAISAVMTKEDAILSDELNHASIIDGCRLSGAKIIRIKHQDMKDLEKKAKEAIESKKYKKIMYITDGVFSMDGDIARLPEIIPIVEKYGLITYVDDAHGSGVTGKGAGTVKHFGLSDKIDMQMGTLSKAIGVVGGYVAGSKTLIDWLKARSRPFLFSTSLTPGAAAAALASITLMQEHPELVEKVWENANYFKEELKKVGYNIGMSETPITPVILGDEKVTQTFSKKLIEHGIYAKPIVYPTVPLGTGRIRNMPTAEHTREMLDEAVAVYQKIGKEMEII
Consensus [pKd Mean = 3.98]	-	797 (s=151)	11 (s=6)	MSSKELTMYLEKELDQLKEKGLYNTIDILESENGACIIVDGKKMINLASNNYLGFANREELKKACIEATETYGVGAGAVRTINGSLKIHQQLEEKIAEFKGTEAAIAFQSGFNCNMGAISAVMTKEDAILSDELNHASIIDGCRLSGAKIIRIKHQDMKDLEKKAKEAIESKKYKKIMYITDGVFSMDGDIARLPEIIPIVEKYGLITYVDDAHGSGVTGKGAGTVKHFGLSDKIDMQMGTLSKAIGVVGGYVAGSKTLIDWLKARSRPFLFSTSLTPGAAAAALASITLMQEHPELVEKVWENANYFKEELKKVGYNIGMSETPITPVILGDEKVTQTFSKKLIEHGIYAKPIVYPTVPLGTGRIRNMPTAEHTREMLDEAVAVYQKIGKEMEII

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASN	50	CG	30	4	8[O], 3[N], 2[F], 17[C],
ASN	50	ND2	42	4	2[P], 23[C], 2[F], 3[N], 12[O],
ASN	50	OD1	22	4	3[N], 2[F], 6[O], 11[C],
TYR	52	CE1	1	4	1[F],
TYR	52	CE2	3	4	1[F], 1[O], 1[C],
TYR	52	CZ	4	4	1[C], 1[O], 2[F],
SER	110	OG	28	4	4[P], 8[C], 16[O],
PHE	112	CD2	45	4	4[P], 22[C], 3[N], 16[O],
PHE	112	CG	51	4	4[P], 22[C], 6[N], 19[O],
PHE	112	CZ	38	4	19[C], 3[P], 4[N], 12[O],
PHE	112	CE2	39	4	19[C], 3[P], 14[O], 3[N],
PHE	112	CE1	49	4	4[P], 25[C], 4[N], 16[O],
PHE	112	CD1	59	4	7[N], 20[O], 4[P], 28[C],
ASN	113	CG	7	4	7[O],
ASN	113	ND2	7	4	7[O],
ASN	113	OD1	4	4	4[O],
CYS	114	SG	4	4	1[P], 3[O],
ASN	115	ND2	54	4	32[C], 4[P], 4[N], 14[O],
ASN	115	CG	37	4	28[C], 5[O], 4[N],
ASN	115	OD1	26	4	20[C], 2[O], 4[N],
MET	116	CE	1	4	1[O],
ASN	135	OD1	1	4	1[C],
HIS	136	NE2	74	4	21[O], 2[F], 7[N], 4[P], 40[C],
HIS	136	ND1	69	4	1[F], 7[N], 19[O], 4[P], 38[C],
HIS	136	CE1	74	4	22[O], 2[F], 7[N], 4[P], 39[C],
HIS	136	CG	65	4	3[P], 39[C], 7[N], 1[F], 15[O],
HIS	136	CD2	69	4	16[O], 2[F], 7[N], 4[P], 40[C],
SER	138	OG	64	4	20[O], 7[N], 4[P], 33[C],
ILE	139	CG2	1	4	1[N],
ILE	139	CG1	26	4	4[N], 22[C],
ILE	139	CD1	24	4	20[C], 4[N],
ASP	182	OD1	30	4	4[N], 4[O], 22[C],
ASP	182	OD2	29	4	4[O], 4[N], 21[C],
ASP	182	CG	26	4	4[O], 4[N], 18[C],
VAL	184	CG1	2	4	2[C],
PHE	185	CG	2	4	2[C],
PHE	185	CD2	2	4	2[C],
PHE	185	CE2	2	4	2[C],
SER	186	OG	52	4	2[F], 7[N], 6[O], 37[C],
MET	187	SD	12	4	1[N], 3[O], 8[C],
MET	187	CE	17	4	4[O], 1[N], 12[C],
MET	187	CG	8	4	5[C], 3[O],
TYR	209	CE2	1	4	1[N],
ASP	211	OD2	50	4	7[N], 9[O], 32[C], 2[P],
ASP	211	OD1	47	4	32[C], 8[O], 7[N],
ASP	211	CG	44	4	4[N], 8[O], 32[C],
ASP	212	OD1	1	4	1[C],
HIS	214	CE1	55	4	37[C], 9[O], 7[N], 2[F],
HIS	214	ND1	45	4	30[C], 6[O], 2[F], 7[N],
HIS	214	CG	45	4	2[F], 7[N], 5[O], 31[C],
HIS	214	NE2	59	4	39[C], 7[N], 2[F], 11[O],
HIS	214	CD2	51	4	7[O], 7[N], 2[F], 35[C],
MET	239	SD	15	4	3[O], 2[N], 1[P], 9[C],
MET	239	CE	24	4	2[P], 12[C], 7[O], 3[N],
MET	239	CG	14	4	9[C], 3[N], 2[O],
THR	241	OG1	67	4	2[F], 7[N], 21[O], 4[P], 33[C],
THR	241	CG2	67	4	7[N], 21[O], 35[C], 4[P],
LEU	242	CD1	1	4	1[O],
LEU	242	CG	4	4	4[O],
SER	243	OG	66	4	4[P], 32[C], 22[O], 2[F], 6[N],
LYS	244	NZ	74	4	7[N], 2[F], 22[O], 39[C], 4[P],
LYS	244	CE	73	4	4[P], 38[C], 2[F], 7[N], 22[O],
LYS	244	CG	66	4	4[P], 36[C], 17[O], 2[F], 7[N],
LYS	244	CD	70	4	4[P], 37[C], 20[O], 2[F], 7[N],
VAL	249	CG2	15	4	12[O], 3[P],
VAL	249	CG1	6	4	5[O], 1[P],
ILE	326	CD1	7	4	4[O], 1[F], 2[C],
ILE	326	CG1	1	4	1[F],
LYS	352	CD	8	4	6[C], 2[O],
LYS	352	NZ	12	4	8[C], 1[N], 3[O],
LYS	352	CE	6	4	6[C],
LYS	352	CG	3	4	1[O], 2[C],
PRO	353	CG	1	4	1[O],
PRO	353	CD	1	4	1[O],
ILE	354	CG2	6	4	4[C], 2[O],
ILE	354	CG1	8	4	6[C], 2[O],
ILE	354	CD1	8	4	6[C], 2[O],
VAL	355	CG2	5	4	3[C], 2[O],
VAL	355	CG1	3	4	1[C], 2[O],
PRO	357	CG	2	4	1[O], 1[C],
PRO	357	CD	3	4	2[O], 1[C],
THR	358	CG2	11	4	8[C], 3[O],
THR	358	OG1	10	4	3[O], 7[C],
VAL	359	CG1	1	4	1[O],
VAL	359	CG2	1	4	1[O],
ARG	367	CZ	18	4	4[O], 2[F], 2[N], 10[C],
ARG	367	NE	12	4	3[O], 1[F], 1[N], 7[C],
ARG	367	CD	7	4	1[F], 6[C],
MET	369	CG	1	4	1[F],
MET	369	CE	3	4	1[N], 1[F], 1[O],
MET	369	SD	1	4	1[F],
Total = 91


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