Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_S1
Best Complexes choosen after comparative docking [pKd > 3] : 3 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: ATP_E_5(2FGK) / Model_45(2FGK/A) = [7.2]	Download	1537.60	18.30	MKFGKRHYRPQVDQMDCGVASLAMVFGYYGSYYFLAHLRELAKTTMDGTTALGLVKVAEEIGFETRAIKADMTLFDLPDLTFPFVAHVLKEGKLLHYYVVTGQDKDSIHIADPDPGVKLTKLPRERFEEEWTGVTLFMAPSPDYKPHKEQKNGLLSFIPILVKQRGLIANIVLATLLVTVINIVGSYYLQSIIDTYVPDQMRSTLGIISIGLVIVYILQQILSYAQEYLLLVLGQRLSIDVILSYIKHVFHLPMSFFATRRTGEIVSRFTDANSIIDALASTILSIFLDVSTVVIISLVLFSQNTNLFFMTLLALPIYTVIIFAFMKPFEKMNRDTMEANAVLSSSIIEDINGIETIKSLTSESQRYQKIDKEFVDYLKKSFTYSRAESQQKALKKVAHLLLNVGILWMGAVLVMDGKMSLGQLITYNTLLVYFTNPLENIINLQTKLQTAQVANNRLNEVYLVASEFEEKKTVEDLSLMKGDMTFKQVHYKYGYGRDVLSDINLTVPQGSKVAFVGISGSGKTTLAKMMVNFYDPSQGEISLGGVNLNQIDKKALRQYINYLPQQPYVFNGTILENLLLGAKEGTTQEDILRAVELAEIREDIERMPLNYQTELTSDGAGISGGQRQRIALARALLTDAPVLILDEATSSLDILTEKRIVDNLIALDKTLIFIAHRLTIAERTEKVVVLDQGKIVEEGKHADLLAQGGFYAHLVNS
Complex: 128_A_2(2PMK) / Model_40(2PMK/A) = [6.8]	Download	1199.42	15.40	MKFGKRHYRPQVDQMDCGVASLAMVFGYYGSYYFLAHLRELAKTTMDGTTALGLVKVAEEIGFETRAIKADMTLFDLPDLTFPFVAHVLKEGKLLHYYVVTGQDKDSIHIADPDPGVKLTKLPRERFEEEWTGVTLFMAPSPDYKPHKEQKNGLLSFIPILVKQRGLIANIVLATLLVTVINIVGSYYLQSIIDTYVPDQMRSTLGIISIGLVIVYILQQILSYAQEYLLLVLGQRLSIDVILSYIKHVFHLPMSFFATRRTGEIVSRFTDANSIIDALASTILSIFLDVSTVVIISLVLFSQNTNLFFMTLLALPIYTVIIFAFMKPFEKMNRDTMEANAVLSSSIIEDINGIETIKSLTSESQRYQKIDKEFVDYLKKSFTYSRAESQQKALKKVAHLLLNVGILWMGAVLVMDGKMSLGQLITYNTLLVYFTNPLENIINLQTKLQTAQVANNRLNEVYLVASEFEEKKTVEDLSLMKGDMTFKQVHYKYGYGRDVLSDINLTVPQGSKVAFVGISGSGKTTLAKMMVNFYDPSQGEISLGGVNLNQIDKKALRQYINYLPQQPYVFNGTILENLLLGAKEGTTQEDILRAVELAEIREDIERMPLNYQTELTSDGAGISGGQRQRIALARALLTDAPVLILDEATSSLDILTEKRIVDNLIALDKTLIFIAHRLTIAERTEKVVVLDQGKIVEEGKHADLLAQGGFYAHLVNS
Complex: ADP_A_2(5DGX) / Model_27(5DGX/A) = [6.6]	Download	810.93	12.80	MKFGKRHYRPQVDQMDCGVASLAMVFGYYGSYYFLAHLRELAKTTMDGTTALGLVKVAEEIGFETRAIKADMTLFDLPDLTFPFVAHVLKEGKLLHYYVVTGQDKDSIHIADPDPGVKLTKLPRERFEEEWTGVTLFMAPSPDYKPHKEQKNGLLSFIPILVKQRGLIANIVLATLLVTVINIVGSYYLQSIIDTYVPDQMRSTLGIISIGLVIVYILQQILSYAQEYLLLVLGQRLSIDVILSYIKHVFHLPMSFFATRRTGEIVSRFTDANSIIDALASTILSIFLDVSTVVIISLVLFSQNTNLFFMTLLALPIYTVIIFAFMKPFEKMNRDTMEANAVLSSSIIEDINGIETIKSLTSESQRYQKIDKEFVDYLKKSFTYSRAESQQKALKKVAHLLLNVGILWMGAVLVMDGKMSLGQLITYNTLLVYFTNPLENIINLQTKLQTAQVANNRLNEVYLVASEFEEKKTVEDLSLMKGDMTFKQVHYKYGYGRDVLSDINLTVPQGSKVAFVGISGSGKTTLAKMMVNFYDPSQGEISLGGVNLNQIDKKALRQYINYLPQQPYVFNGTILENLLLGAKEGTTQEDILRAVELAEIREDIERMPLNYQTELTSDGAGISGGQRQRIALARALLTDAPVLILDEATSSLDILTEKRIVDNLIALDKTLIFIAHRLTIAERTEKVVVLDQGKIVEEGKHADLLAQGGFYAHLVNS
Consensus [pKd Mean = 6.87]	-	1182 (s=296)	15 (s=2)	MKFGKRHYRPQVDQMDCGVASLAMVFGYYGSYYFLAHLRELAKTTMDGTTALGLVKVAEEIGFETRAIKADMTLFDLPDLTFPFVAHVLKEGKLLHYYVVTGQDKDSIHIADPDPGVKLTKLPRERFEEEWTGVTLFMAPSPDYKPHKEQKNGLLSFIPILVKQRGLIANIVLATLLVTVINIVGSYYLQSIIDTYVPDQMRSTLGIISIGLVIVYILQQILSYAQEYLLLVLGQRLSIDVILSYIKHVFHLPMSFFATRRTGEIVSRFTDANSIIDALASTILSIFLDVSTVVIISLVLFSQNTNLFFMTLLALPIYTVIIFAFMKPFEKMNRDTMEANAVLSSSIIEDINGIETIKSLTSESQRYQKIDKEFVDYLKKSFTYSRAESQQKALKKVAHLLLNVGILWMGAVLVMDGKMSLGQLITYNTLLVYFTNPLENIINLQTKLQTAQVANNRLNEVYLVASEFEEKKTVEDLSLMKGDMTFKQVHYKYGYGRDVLSDINLTVPQGSKVAFVGISGSGKTTLAKMMVNFYDPSQGEISLGGVNLNQIDKKALRQYINYLPQQPYVFNGTILENLLLGAKEGTTQEDILRAVELAEIREDIERMPLNYQTELTSDGAGISGGQRQRIALARALLTDAPVLILDEATSSLDILTEKRIVDNLIALDKTLIFIAHRLTIAERTEKVVVLDQGKIVEEGKHADLLAQGGFYAHLVNS

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
TYR	491	CZ	24	3	12[N], 1[O], 11[C],
TYR	491	CD2	23	3	6[N], 5[O], 12[C],
TYR	491	CE2	44	3	15[N], 23[C], 6[O],
TYR	493	CZ	70	3	30[C], 21[O], 3[P], 16[N],
TYR	493	CE2	64	3	15[N], 3[P], 16[O], 30[C],
TYR	493	CG	59	3	16[N], 13[O], 30[C],
TYR	493	CD1	63	3	30[C], 15[O], 2[P], 16[N],
TYR	493	CE1	70	3	3[P], 16[N], 31[C], 20[O],
TYR	493	CD2	57	3	15[N], 1[P], 29[C], 12[O],
ARG	497	CD	20	3	8[N], 10[C], 2[O],
ARG	497	NE	15	3	6[N], 1[O], 8[C],
ARG	497	CZ	17	3	8[C], 9[N],
ARG	497	CG	11	3	5[N], 4[C], 2[O],
ASP	498	OD1	6	3	2[C], 3[O], 1[N],
ASP	498	OD2	13	3	2[N], 5[C], 6[O],
ASP	498	CG	8	3	3[C], 3[O], 2[N],
VAL	499	CG2	20	3	1[P], 3[N], 9[C], 7[O],
VAL	499	CG1	22	3	10[C], 7[O], 1[P], 4[N],
LEU	500	CG	13	3	1[P], 5[C], 7[O],
LEU	500	CD2	17	3	3[P], 10[O], 4[C],
LEU	500	CD1	4	3	3[O], 1[C],
ILE	518	CD1	2	3	2[O],
ILE	518	CG1	11	3	3[P], 8[O],
ILE	518	CG2	4	3	3[O], 1[P],
SER	519	OG	37	3	1[N], 6[P], 23[O], 7[C],
SER	521	OG	32	3	7[P], 21[O], 4[C],
LYS	523	NZ	34	3	7[P], 24[O], 3[C],
LYS	523	CG	34	3	7[P], 3[C], 24[O],
LYS	523	CD	26	3	7[P], 19[O],
LYS	523	CE	28	3	21[O], 7[P],
THR	524	CG2	38	3	7[P], 2[N], 5[C], 24[O],
THR	524	OG1	46	3	25[O], 11[C], 3[N], 7[P],
THR	525	CG2	50	3	7[N], 3[P], 17[O], 23[C],
THR	525	OG1	82	3	6[P], 15[N], 30[C], 31[O],
LYS	528	NZ	57	3	13[N], 5[P], 23[C], 16[O],
LYS	528	CD	32	3	8[N], 3[P], 10[O], 11[C],
LYS	528	CG	16	3	2[P], 4[N], 4[C], 6[O],
LYS	528	CE	46	3	15[C], 16[O], 4[P], 11[N],
TYR	534	CG	9	3	3[C], 6[N],
TYR	534	CD2	15	3	7[C], 1[O], 7[N],
TYR	534	CE2	25	3	12[N], 1[O], 12[C],
TYR	534	CD1	15	3	7[C], 8[N],
TYR	534	CE1	22	3	12[C], 10[N],
TYR	534	CZ	28	3	13[N], 15[C],
GLN	565	OE1	13	3	10[O], 3[P],
GLN	565	CD	10	3	3[P], 7[O],
GLN	565	CG	4	3	3[O], 1[P],
GLN	565	NE2	11	3	3[P], 8[O],
GLN	566	NE2	1	3	1[O],
GLN	566	OE1	1	3	1[O],
ASP	646	OD2	4	3	4[O],
ASP	646	OD1	7	3	2[P], 5[O],
ASP	646	CG	3	3	3[O],
GLU	647	CG	8	3	6[O], 2[P],
GLU	647	OE2	15	3	3[P], 12[O],
GLU	647	CD	14	3	3[P], 11[O],
GLU	647	OE1	15	3	11[O], 4[P],
ILE	674	CD1	21	3	5[P], 16[O],
ILE	674	CG2	21	3	5[P], 16[O],
ILE	674	CG1	7	3	5[O], 2[P],
HIS	676	CE1	13	3	10[O], 3[P],
HIS	676	CG	8	3	2[P], 6[O],
HIS	676	NE2	13	3	10[O], 3[P],
HIS	676	ND1	8	3	2[P], 6[O],
HIS	676	CD2	8	3	6[O], 2[P],
LEU	690	CD2	1	3	1[O],
LEU	690	CD1	17	3	12[O], 5[P],
LEU	690	CG	4	3	1[P], 3[O],
Total = 68


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