Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C6_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 C6_S1
Complex: S6P_C_3(2CXQ) / Model_18(2CXQ/A) = [5.1]	Download	521.20	14.78	MSKSIEKFPKELVSPIAQLHSLVEKNSKLHIKELFAAEQDRFQNYSVKFDQLVFDYSKHRITKSVLEQLFALAKTKQLTHWIERLFSQDKVNCTEQRAAMHWALRLPSEYSKFPELTKQVHTQLQRMYVLVEKIHAGQYRGATGEVIQDVVNIGVGGSDLGPQMVTHALCDFKVKTAKPLNVHFVSTMDGSQLSDLLHQLRPETTLFIISSKSFGTIDTLSNAQTVRQWLEKALGKHDRVVKSHFIGVSTKAEKMTEWGIAPENQLLLWDWVGGRYSLWSCIGFPIALTIGIDGFQQLLAGAHAVDEHFQNTNFEQNIPVLMALLGIWNNNFLNIQTHAVLPYDGRLKYFAAYLQQLEMESNGKSVQRDGQKVELDTCPIVWGEVGPNAQHAFYQLLHQGTQAVSCDFIAPIQRYNADHFTYVENAEALIEQHHLALSNCLAQSRLLAFGNEALDSAELKNLPIYKQYEGNQPSSTLLLKELNPYSLGMLIALYEHKVFVQSVIWNINPFDQWGVEKGKQIADQLLPILNGAQNDLSALDASTRGLIKILLGKVDG
Complex: PAN_B_3(1KOJ) / Model_42(1KOJ/B) = [4.9]	Download	473.67	14.78	MSKSIEKFPKELVSPIAQLHSLVEKNSKLHIKELFAAEQDRFQNYSVKFDQLVFDYSKHRITKSVLEQLFALAKTKQLTHWIERLFSQDKVNCTEQRAAMHWALRLPSEYSKFPELTKQVHTQLQRMYVLVEKIHAGQYRGATGEVIQDVVNIGVGGSDLGPQMVTHALCDFKVKTAKPLNVHFVSTMDGSQLSDLLHQLRPETTLFIISSKSFGTIDTLSNAQTVRQWLEKALGKHDRVVKSHFIGVSTKAEKMTEWGIAPENQLLLWDWVGGRYSLWSCIGFPIALTIGIDGFQQLLAGAHAVDEHFQNTNFEQNIPVLMALLGIWNNNFLNIQTHAVLPYDGRLKYFAAYLQQLEMESNGKSVQRDGQKVELDTCPIVWGEVGPNAQHAFYQLLHQGTQAVSCDFIAPIQRYNADHFTYVENAEALIEQHHLALSNCLAQSRLLAFGNEALDSAELKNLPIYKQYEGNQPSSTLLLKELNPYSLGMLIALYEHKVFVQSVIWNINPFDQWGVEKGKQIADQLLPILNGAQNDLSALDASTRGLIKILLGKVDG
Complex: RI2_A_2(3Q88) / Model_52(3Q88/A) = [4.7]	Download	679.42	18.95	MSKSIEKFPKELVSPIAQLHSLVEKNSKLHIKELFAAEQDRFQNYSVKFDQLVFDYSKHRITKSVLEQLFALAKTKQLTHWIERLFSQDKVNCTEQRAAMHWALRLPSEYSKFPELTKQVHTQLQRMYVLVEKIHAGQYRGATGEVIQDVVNIGVGGSDLGPQMVTHALCDFKVKTAKPLNVHFVSTMDGSQLSDLLHQLRPETTLFIISSKSFGTIDTLSNAQTVRQWLEKALGKHDRVVKSHFIGVSTKAEKMTEWGIAPENQLLLWDWVGGRYSLWSCIGFPIALTIGIDGFQQLLAGAHAVDEHFQNTNFEQNIPVLMALLGIWNNNFLNIQTHAVLPYDGRLKYFAAYLQQLEMESNGKSVQRDGQKVELDTCPIVWGEVGPNAQHAFYQLLHQGTQAVSCDFIAPIQRYNADHFTYVENAEALIEQHHLALSNCLAQSRLLAFGNEALDSAELKNLPIYKQYEGNQPSSTLLLKELNPYSLGMLIALYEHKVFVQSVIWNINPFDQWGVEKGKQIADQLLPILNGAQNDLSALDASTRGLIKILLGKVDG
Complex: A5P_C_3(2CXP) / Model_17(2CXP/A) = [4.6]	Download	558.86	10.24	MSKSIEKFPKELVSPIAQLHSLVEKNSKLHIKELFAAEQDRFQNYSVKFDQLVFDYSKHRITKSVLEQLFALAKTKQLTHWIERLFSQDKVNCTEQRAAMHWALRLPSEYSKFPELTKQVHTQLQRMYVLVEKIHAGQYRGATGEVIQDVVNIGVGGSDLGPQMVTHALCDFKVKTAKPLNVHFVSTMDGSQLSDLLHQLRPETTLFIISSKSFGTIDTLSNAQTVRQWLEKALGKHDRVVKSHFIGVSTKAEKMTEWGIAPENQLLLWDWVGGRYSLWSCIGFPIALTIGIDGFQQLLAGAHAVDEHFQNTNFEQNIPVLMALLGIWNNNFLNIQTHAVLPYDGRLKYFAAYLQQLEMESNGKSVQRDGQKVELDTCPIVWGEVGPNAQHAFYQLLHQGTQAVSCDFIAPIQRYNADHFTYVENAEALIEQHHLALSNCLAQSRLLAFGNEALDSAELKNLPIYKQYEGNQPSSTLLLKELNPYSLGMLIALYEHKVFVQSVIWNINPFDQWGVEKGKQIADQLLPILNGAQNDLSALDASTRGLIKILLGKVDG
Complex: E4P_A_10(1U0G) / Model_13(1U0G/A) = [4.5]	Download	516.61	11.25	MSKSIEKFPKELVSPIAQLHSLVEKNSKLHIKELFAAEQDRFQNYSVKFDQLVFDYSKHRITKSVLEQLFALAKTKQLTHWIERLFSQDKVNCTEQRAAMHWALRLPSEYSKFPELTKQVHTQLQRMYVLVEKIHAGQYRGATGEVIQDVVNIGVGGSDLGPQMVTHALCDFKVKTAKPLNVHFVSTMDGSQLSDLLHQLRPETTLFIISSKSFGTIDTLSNAQTVRQWLEKALGKHDRVVKSHFIGVSTKAEKMTEWGIAPENQLLLWDWVGGRYSLWSCIGFPIALTIGIDGFQQLLAGAHAVDEHFQNTNFEQNIPVLMALLGIWNNNFLNIQTHAVLPYDGRLKYFAAYLQQLEMESNGKSVQRDGQKVELDTCPIVWGEVGPNAQHAFYQLLHQGTQAVSCDFIAPIQRYNADHFTYVENAEALIEQHHLALSNCLAQSRLLAFGNEALDSAELKNLPIYKQYEGNQPSSTLLLKELNPYSLGMLIALYEHKVFVQSVIWNINPFDQWGVEKGKQIADQLLPILNGAQNDLSALDASTRGLIKILLGKVDG
Consensus [pKd Mean = 4.76]	-	549 (s=70)	14 (s=3)	MSKSIEKFPKELVSPIAQLHSLVEKNSKLHIKELFAAEQDRFQNYSVKFDQLVFDYSKHRITKSVLEQLFALAKTKQLTHWIERLFSQDKVNCTEQRAAMHWALRLPSEYSKFPELTKQVHTQLQRMYVLVEKIHAGQYRGATGEVIQDVVNIGVGGSDLGPQMVTHALCDFKVKTAKPLNVHFVSTMDGSQLSDLLHQLRPETTLFIISSKSFGTIDTLSNAQTVRQWLEKALGKHDRVVKSHFIGVSTKAEKMTEWGIAPENQLLLWDWVGGRYSLWSCIGFPIALTIGIDGFQQLLAGAHAVDEHFQNTNFEQNIPVLMALLGIWNNNFLNIQTHAVLPYDGRLKYFAAYLQQLEMESNGKSVQRDGQKVELDTCPIVWGEVGPNAQHAFYQLLHQGTQAVSCDFIAPIQRYNADHFTYVENAEALIEQHHLALSNCLAQSRLLAFGNEALDSAELKNLPIYKQYEGNQPSSTLLLKELNPYSLGMLIALYEHKVFVQSVIWNINPFDQWGVEKGKQIADQLLPILNGAQNDLSALDASTRGLIKILLGKVDG

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
GLY	154	C	1	11	1[C],
VAL	155	C	88	11	42[C], 46[O],
VAL	155	CG1	48	11	23[O], 6[P], 19[C],
VAL	155	CB	33	11	22[C], 11[O],
VAL	155	N	36	11	21[C], 15[O],
VAL	155	CA	25	11	22[C], 3[O],
VAL	155	O	121	11	64[O], 46[C], 11[P],
VAL	155	CG2	54	11	27[C], 5[P], 22[O],
GLY	156	C	82	11	1[N], 30[O], 51[C],
GLY	156	CA	85	11	49[C], 1[N], 35[O],
GLY	156	O	40	11	22[C], 18[O],
GLY	156	N	71	11	42[C], 29[O],
GLY	157	O	12	11	11[O], 1[C],
GLY	157	C	78	11	33[O], 1[N], 44[C],
GLY	157	N	112	11	1[N], 56[O], 55[C],
GLY	157	CA	89	11	34[O], 1[N], 54[C],
SER	158	N	91	11	40[O], 41[C], 10[P],
SER	158	OG	99	11	55[O], 11[P], 33[C],
SER	158	CA	38	11	22[O], 15[C], 1[P],
SER	158	C	1	11	1[O],
SER	158	CB	79	11	44[O], 11[P], 24[C],
ASP	159	N	1	11	1[O],
SER	210	O	42	11	11[P], 8[C], 23[O],
SER	210	CA	1	11	1[O],
SER	210	C	33	11	11[P], 22[O],
SER	210	OG	1	11	1[O],
SER	211	CA	65	11	10[C], 11[P], 44[O],
SER	211	OG	66	11	44[O], 11[C], 11[P],
SER	211	C	55	11	11[P], 44[O],
SER	211	CB	57	11	44[O], 11[P], 2[C],
SER	211	N	44	11	11[P], 33[O],
SER	211	O	44	11	33[O], 11[P],
LYS	212	CD	26	11	4[P], 22[O],
LYS	212	CB	55	11	11[P], 44[O],
LYS	212	CA	55	11	11[P], 44[O],
LYS	212	O	28	11	6[P], 22[O],
LYS	212	N	66	11	44[O], 11[P], 11[C],
LYS	212	C	44	11	33[O], 11[P],
LYS	212	CG	33	11	11[P], 22[O],
SER	213	CB	53	11	42[O], 11[P],
SER	213	O	10	11	10[O],
SER	213	C	31	11	10[P], 21[O],
SER	213	CA	44	11	11[P], 33[O],
SER	213	OG	56	11	44[O], 1[C], 11[P],
SER	213	N	55	11	44[O], 11[P],
PHE	214	C	4	11	4[O],
PHE	214	CA	22	11	1[P], 21[O],
PHE	214	N	43	11	11[P], 32[O],
GLY	215	C	11	11	11[O],
GLY	215	N	22	11	22[O],
THR	216	O	11	11	11[O],
THR	216	CG2	79	11	45[O], 11[P], 23[C],
THR	216	OG1	95	11	56[O], 28[C], 11[P],
THR	216	CA	45	11	11[P], 1[C], 33[O],
THR	216	CB	87	11	11[P], 21[C], 55[O],
THR	216	N	34	11	23[O], 11[P],
THR	216	C	11	11	11[O],
THR	219	OG1	32	11	11[P], 10[C], 11[O],
THR	219	CG2	11	11	11[O],
THR	219	CB	11	11	11[O],
LEU	268	CD2	1	11	1[O],
GLY	273	CA	9	11	3[C], 6[O],
GLY	273	O	9	11	3[C], 5[O], 1[N],
GLY	273	C	15	11	5[C], 9[O], 1[N],
GLY	274	C	60	11	29[C], 1[N], 30[O],
GLY	274	O	28	11	1[N], 20[O], 7[C],
GLY	274	N	52	11	1[N], 25[O], 26[C],
GLY	274	CA	75	11	34[C], 1[N], 40[O],
ARG	275	CZ	20	11	8[C], 11[O], 1[N],
ARG	275	CG	20	11	10[O], 1[N], 9[C],
ARG	275	N	62	11	29[C], 32[O], 1[N],
ARG	275	CD	18	11	1[N], 9[O], 8[C],
ARG	275	NE	11	11	7[O], 1[N], 3[C],
ARG	275	CA	33	11	9[C], 23[O], 1[N],
ARG	275	CB	28	11	9[C], 18[O], 1[N],
ARG	275	O	2	11	2[O],
ARG	275	C	9	11	2[C], 1[N], 6[O],
TYR	276	N	7	11	1[C], 6[O],
TYR	276	CD1	1	11	1[O],
SER	277	OG	1	11	1[O],
ILE	282	CD1	11	11	11[O],
GLN	356	CG	25	11	4[C], 1[N], 20[O],
GLN	356	OE1	37	11	13[C], 1[N], 23[O],
GLN	356	CD	52	11	27[O], 1[N], 24[C],
GLN	356	NE2	78	11	1[N], 35[O], 1[P], 41[C],
GLU	360	CD	71	11	1[P], 33[C], 36[O], 1[N],
GLU	360	OE2	80	11	38[C], 1[P], 40[O], 1[N],
GLU	360	OE1	84	11	43[O], 1[N], 39[C], 1[P],
GLU	360	CB	13	11	1[C], 1[N], 11[O],
GLU	360	CG	42	11	1[P], 20[C], 20[O], 1[N],
GLN	512	CG	47	11	1[N], 22[O], 1[P], 23[C],
GLN	512	CB	36	11	1[P], 14[C], 1[N], 20[O],
GLN	512	CA	1	11	1[O],
GLN	512	CD	41	11	1[N], 18[O], 21[C], 1[P],
GLN	512	NE2	30	11	14[C], 15[O], 1[N],
GLN	512	C	1	11	1[O],
GLN	512	OE1	32	11	15[C], 16[O], 1[N],
GLN	512	O	4	11	1[P], 1[C], 2[O],
VAL	515	O	2	11	2[O],
VAL	515	CG1	66	11	1[N], 29[O], 1[P], 35[C],
VAL	515	CB	41	11	1[P], 16[C], 24[O],
VAL	515	CA	5	11	4[O], 1[C],
VAL	515	CG2	43	11	18[C], 1[P], 1[N], 23[O],
GLU	516	CD	4	11	4[O],
GLU	516	OE1	2	11	1[C], 1[O],
GLU	516	OE2	7	11	3[C], 4[O],
LYS	519	CE	86	11	8[P], 33[C], 45[O],
LYS	519	NZ	108	11	61[O], 8[P], 39[C],
LYS	519	CG	9	11	9[O],
LYS	519	CD	25	11	16[O], 9[C],
Total = 110


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