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: NOJ_A_5(2PWD) / Model_12(2PWD/A) = [5.0]	Download	261.44	6.39	MTFKDKVIYQIYPKSYKDSNGDGIGDLKGIKEKLPYLNDLGIDMIWLNPIYPSPQKDNGYDISDYTAIDPIFGTMEEFEQLIAEAKKYRIEIMLDMVLNHVSTEHEWFKKALAGDQHYQDFFILREEPTDWVSKFGGSAWSPFGDTGKYYLHLYDRTQADLNWRNQAVREELFKVVRFWMEKGVKGFRFDVINVIGKDEQLKNNKENDGKPEYTDKPITHTYLKELNQATFGTDSTIITVGEMSSTTIENCILYTEPSREELSMVFNFHHLKVDYENGNKWSTPPFDFAELKRLFHTWGEKMSEGNGWNALFFNNHDQPRALNRFVAIDQYRKQGAEMLATMIHLNRGTPYIYMGEEIGMIDPDYSSISDYIDVESLNAYKLLLEQGFTEKEAFRRIKAKSRDNSRTPMQWSDTEQAGFTTGKPWLKVGGKLEEINVEKELSSEDSILSYYKKLIRLRKTYPIVAQGDYHAYEANHPEVYGFLRQFEGQQLLVLTNFYDKDTRIAIPEGFTEANILIDNYSDTVLHQSLELKPYQAIALLKN
Complex: GLC_A_4(4H7V) / Model_58(4H7V/A) = [4.5]	Download	373.04	8.15	MTFKDKVIYQIYPKSYKDSNGDGIGDLKGIKEKLPYLNDLGIDMIWLNPIYPSPQKDNGYDISDYTAIDPIFGTMEEFEQLIAEAKKYRIEIMLDMVLNHVSTEHEWFKKALAGDQHYQDFFILREEPTDWVSKFGGSAWSPFGDTGKYYLHLYDRTQADLNWRNQAVREELFKVVRFWMEKGVKGFRFDVINVIGKDEQLKNNKENDGKPEYTDKPITHTYLKELNQATFGTDSTIITVGEMSSTTIENCILYTEPSREELSMVFNFHHLKVDYENGNKWSTPPFDFAELKRLFHTWGEKMSEGNGWNALFFNNHDQPRALNRFVAIDQYRKQGAEMLATMIHLNRGTPYIYMGEEIGMIDPDYSSISDYIDVESLNAYKLLLEQGFTEKEAFRRIKAKSRDNSRTPMQWSDTEQAGFTTGKPWLKVGGKLEEINVEKELSSEDSILSYYKKLIRLRKTYPIVAQGDYHAYEANHPEVYGFLRQFEGQQLLVLTNFYDKDTRIAIPEGFTEANILIDNYSDTVLHQSLELKPYQAIALLKN
Complex: TRS_B_6(4GO8) / Model_36(4GO8/B) = [4.2]	Download	194.68	7.20	MTFKDKVIYQIYPKSYKDSNGDGIGDLKGIKEKLPYLNDLGIDMIWLNPIYPSPQKDNGYDISDYTAIDPIFGTMEEFEQLIAEAKKYRIEIMLDMVLNHVSTEHEWFKKALAGDQHYQDFFILREEPTDWVSKFGGSAWSPFGDTGKYYLHLYDRTQADLNWRNQAVREELFKVVRFWMEKGVKGFRFDVINVIGKDEQLKNNKENDGKPEYTDKPITHTYLKELNQATFGTDSTIITVGEMSSTTIENCILYTEPSREELSMVFNFHHLKVDYENGNKWSTPPFDFAELKRLFHTWGEKMSEGNGWNALFFNNHDQPRALNRFVAIDQYRKQGAEMLATMIHLNRGTPYIYMGEEIGMIDPDYSSISDYIDVESLNAYKLLLEQGFTEKEAFRRIKAKSRDNSRTPMQWSDTEQAGFTTGKPWLKVGGKLEEINVEKELSSEDSILSYYKKLIRLRKTYPIVAQGDYHAYEANHPEVYGFLRQFEGQQLLVLTNFYDKDTRIAIPEGFTEANILIDNYSDTVLHQSLELKPYQAIALLKN
Complex: CTS_A_5(2PWG) / Model_14(2PWG/A) = [4.1]	Download	355.24	8.19	MTFKDKVIYQIYPKSYKDSNGDGIGDLKGIKEKLPYLNDLGIDMIWLNPIYPSPQKDNGYDISDYTAIDPIFGTMEEFEQLIAEAKKYRIEIMLDMVLNHVSTEHEWFKKALAGDQHYQDFFILREEPTDWVSKFGGSAWSPFGDTGKYYLHLYDRTQADLNWRNQAVREELFKVVRFWMEKGVKGFRFDVINVIGKDEQLKNNKENDGKPEYTDKPITHTYLKELNQATFGTDSTIITVGEMSSTTIENCILYTEPSREELSMVFNFHHLKVDYENGNKWSTPPFDFAELKRLFHTWGEKMSEGNGWNALFFNNHDQPRALNRFVAIDQYRKQGAEMLATMIHLNRGTPYIYMGEEIGMIDPDYSSISDYIDVESLNAYKLLLEQGFTEKEAFRRIKAKSRDNSRTPMQWSDTEQAGFTTGKPWLKVGGKLEEINVEKELSSEDSILSYYKKLIRLRKTYPIVAQGDYHAYEANHPEVYGFLRQFEGQQLLVLTNFYDKDTRIAIPEGFTEANILIDNYSDTVLHQSLELKPYQAIALLKN
Consensus [pKd Mean = 4.45]	-	296 (s=72)	7 (s=0)	MTFKDKVIYQIYPKSYKDSNGDGIGDLKGIKEKLPYLNDLGIDMIWLNPIYPSPQKDNGYDISDYTAIDPIFGTMEEFEQLIAEAKKYRIEIMLDMVLNHVSTEHEWFKKALAGDQHYQDFFILREEPTDWVSKFGGSAWSPFGDTGKYYLHLYDRTQADLNWRNQAVREELFKVVRFWMEKGVKGFRFDVINVIGKDEQLKNNKENDGKPEYTDKPITHTYLKELNQATFGTDSTIITVGEMSSTTIENCILYTEPSREELSMVFNFHHLKVDYENGNKWSTPPFDFAELKRLFHTWGEKMSEGNGWNALFFNNHDQPRALNRFVAIDQYRKQGAEMLATMIHLNRGTPYIYMGEEIGMIDPDYSSISDYIDVESLNAYKLLLEQGFTEKEAFRRIKAKSRDNSRTPMQWSDTEQAGFTTGKPWLKVGGKLEEINVEKELSSEDSILSYYKKLIRLRKTYPIVAQGDYHAYEANHPEVYGFLRQFEGQQLLVLTNFYDKDTRIAIPEGFTEANILIDNYSDTVLHQSLELKPYQAIALLKN

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
GLN	10	NE2	4	4	4[O],
GLN	10	CD	1	4	1[O],
TYR	12	CE1	7	4	2[C], 5[O],
TYR	12	CD1	2	4	2[O],
TYR	12	CZ	3	4	3[O],
TRP	46	CZ2	8	4	1[N], 4[O], 3[C],
TRP	46	CZ3	2	4	2[O],
TRP	46	CE2	2	4	2[O],
ASN	48	ND2	16	4	1[N], 10[C], 5[O],
ASN	48	CG	8	4	5[O], 3[C],
ASN	48	OD1	4	4	4[O],
PRO	49	CD	16	4	1[N], 7[C], 8[O],
PRO	49	CG	23	4	10[O], 11[C], 2[N],
ASP	57	OD2	44	4	3[N], 17[O], 24[C],
ASP	57	CG	41	4	3[N], 16[O], 22[C],
ASP	57	OD1	42	4	22[C], 17[O], 3[N],
TYR	60	CD2	44	4	3[N], 24[C], 17[O],
TYR	60	CG	44	4	24[C], 17[O], 3[N],
TYR	60	CZ	44	4	3[N], 17[O], 24[C],
TYR	60	CE2	44	4	17[O], 24[C], 3[N],
TYR	60	CD1	44	4	17[O], 24[C], 3[N],
TYR	60	CE1	44	4	24[C], 17[O], 3[N],
ASP	61	CG	1	4	1[O],
ASP	61	OD1	4	4	4[O],
ILE	62	CD1	1	4	1[O],
ASP	95	OD1	20	4	2[N], 8[O], 10[C],
ASP	95	CG	14	4	7[C], 5[O], 2[N],
ASP	95	OD2	22	4	3[N], 8[O], 11[C],
VAL	97	CG2	29	4	3[N], 7[O], 19[C],
VAL	97	CG1	35	4	10[O], 22[C], 3[N],
ASN	99	ND2	16	4	5[O], 9[C], 2[N],
ASN	99	CG	13	4	6[C], 5[O], 2[N],
HIS	100	CE1	38	4	3[N], 11[O], 24[C],
HIS	100	NE2	38	4	12[O], 23[C], 3[N],
HIS	100	ND1	30	4	3[N], 10[O], 17[C],
HIS	100	CG	20	4	5[O], 12[C], 3[N],
HIS	100	CD2	27	4	15[C], 9[O], 3[N],
LYS	134	NZ	39	4	3[N], 12[O], 24[C],
LYS	134	CE	25	4	16[C], 6[O], 3[N],
LYS	134	CD	37	4	12[O], 22[C], 3[N],
LYS	134	CG	16	4	12[C], 4[O],
PHE	135	CE2	40	4	3[N], 14[O], 23[C],
PHE	135	CG	18	4	6[O], 12[C],
PHE	135	CE1	42	4	24[C], 15[O], 3[N],
PHE	135	CZ	42	4	3[N], 24[C], 15[O],
PHE	135	CD1	23	4	7[O], 16[C],
PHE	135	CD2	25	4	9[O], 16[C],
TYR	154	CE2	44	4	17[O], 24[C], 3[N],
TYR	154	CE1	41	4	14[O], 24[C], 3[N],
TYR	154	CZ	44	4	3[N], 17[O], 24[C],
TYR	154	CD2	43	4	16[O], 24[C], 3[N],
TYR	154	CD1	38	4	3[N], 11[O], 24[C],
TYR	154	CG	39	4	3[N], 12[O], 24[C],
GLN	158	OE1	26	4	14[C], 9[O], 3[N],
GLN	158	CG	19	4	8[O], 11[C],
GLN	158	NE2	38	4	22[C], 13[O], 3[N],
GLN	158	CD	26	4	9[O], 14[C], 3[N],
ARG	188	CG	2	4	2[O],
ARG	188	CD	9	4	4[C], 3[O], 2[N],
ARG	188	CZ	34	4	11[O], 20[C], 3[N],
ARG	188	NE	17	4	6[O], 9[C], 2[N],
ASP	190	OD1	44	4	24[C], 17[O], 3[N],
ASP	190	OD2	44	4	3[N], 17[O], 24[C],
ASP	190	CG	44	4	3[N], 24[C], 17[O],
VAL	191	CG2	38	4	3[N], 11[O], 24[C],
VAL	191	CG1	44	4	17[O], 24[C], 3[N],
ASN	193	OD1	2	4	2[C],
VAL	194	CG2	6	4	2[N], 3[C], 1[O],
VAL	194	CG1	2	4	2[C],
LYS	205	NZ	2	4	1[O], 1[C],
LYS	205	CD	1	4	1[C],
LYS	205	CE	1	4	1[C],
GLU	242	OE1	44	4	3[N], 17[O], 24[C],
GLU	242	CD	42	4	24[C], 15[O], 3[N],
GLU	242	OE2	44	4	3[N], 17[O], 24[C],
GLU	242	CG	27	4	3[N], 17[C], 7[O],
SER	244	OG	20	4	2[N], 6[O], 12[C],
SER	245	OG	2	4	2[C],
PHE	268	CE2	16	4	6[O], 9[C], 1[N],
PHE	268	CZ	17	4	6[O], 10[C], 1[N],
PHE	268	CD1	8	4	5[O], 3[C],
PHE	268	CE1	14	4	1[N], 5[O], 8[C],
PHE	268	CG	5	4	3[C], 2[O],
PHE	268	CD2	6	4	2[O], 4[C],
LYS	272	CD	1	4	1[O],
LYS	272	CE	1	4	1[O],
LYS	272	NZ	2	4	2[O],
LYS	280	NZ	1	4	1[C],
ASN	315	OD1	11	4	6[O], 5[C],
ASN	315	ND2	13	4	7[C], 6[O],
ASN	315	CG	11	4	6[O], 5[C],
HIS	316	CG	27	4	12[O], 14[C], 1[N],
HIS	316	CE1	38	4	13[O], 22[C], 3[N],
HIS	316	ND1	25	4	1[N], 14[C], 10[O],
HIS	316	CD2	40	4	3[N], 15[O], 22[C],
HIS	316	NE2	44	4	24[C], 17[O], 3[N],
ASP	317	OD1	44	4	17[O], 24[C], 3[N],
ASP	317	OD2	44	4	24[C], 17[O], 3[N],
ASP	317	CG	44	4	17[O], 24[C], 3[N],
GLN	318	CD	1	4	1[O],
GLN	318	CG	1	4	1[O],
GLN	318	NE2	1	4	1[O],
ASP	373	OD1	11	4	7[O], 4[C],
ASP	373	OD2	7	4	7[O],
ASP	373	CG	5	4	5[O],
VAL	374	CG2	1	4	1[O],
VAL	374	CG1	13	4	7[C], 6[O],
GLU	375	CD	7	4	4[O], 3[C],
GLU	375	OE1	8	4	5[O], 3[C],
GLU	375	CG	4	4	1[C], 3[O],
GLU	375	OE2	12	4	6[O], 6[C],
ARG	402	NE	36	4	22[C], 12[O], 2[N],
ARG	402	CG	15	4	9[O], 6[C],
ARG	402	CD	32	4	18[C], 12[O], 2[N],
ARG	402	CZ	44	4	17[O], 24[C], 3[N],
ARG	406	CD	2	4	2[O],
ARG	406	NE	11	4	8[O], 3[C],
ARG	406	CZ	20	4	9[C], 10[O], 1[N],
Total = 118


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