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: ATP_F_6(2FGK) / Model_139(2FGK/B) = [5.9]	Download	624.12	-5.60	MVKVEVKHLTKIFGKKTQAALDMMNDHQPKTEILKKTGATVGVYDVNFDVKEGEIFVIMGLSGSGKSTLIRLLNRLIEPTSGSIYIDGEDVSKLSKEELREVRRHKINMVFQNFGLFPHRTILENTEYGLEVRGVPKEERQEKAEKALENSSLLSFKDQYPSQLSGGMQQRVGLARALANDPEILLMDEAFSALDPLIRREMQDELLDLQANVQKTIIFITHDLNEALRIGDRIALMKDGEIMQIGTGEEILTNPANDYVREFVEEVDRSKVLTAQNIMVPALTTNIESDGPNVALTRMRNEEVSMLMAVDRKRHLKGIITADQALEARKQKRPLIDFLDENVTVIGKDMVVSDIFNIIYDSPTPLAVVEDGKLKGVVIRGSVIEALAETSEVSEHE
Complex: 12D_A_2(3B5J) / Model_136(3B5J/A) = [5.2]	Download	473.84	-11.36	MVKVEVKHLTKIFGKKTQAALDMMNDHQPKTEILKKTGATVGVYDVNFDVKEGEIFVIMGLSGSGKSTLIRLLNRLIEPTSGSIYIDGEDVSKLSKEELREVRRHKINMVFQNFGLFPHRTILENTEYGLEVRGVPKEERQEKAEKALENSSLLSFKDQYPSQLSGGMQQRVGLARALANDPEILLMDEAFSALDPLIRREMQDELLDLQANVQKTIIFITHDLNEALRIGDRIALMKDGEIMQIGTGEEILTNPANDYVREFVEEVDRSKVLTAQNIMVPALTTNIESDGPNVALTRMRNEEVSMLMAVDRKRHLKGIITADQALEARKQKRPLIDFLDENVTVIGKDMVVSDIFNIIYDSPTPLAVVEDGKLKGVVIRGSVIEALAETSEVSEHE
Complex: 128_A_2(2PMK) / Model_133(2PMK/A) = [5.2]	Download	637.10	-6.00	MVKVEVKHLTKIFGKKTQAALDMMNDHQPKTEILKKTGATVGVYDVNFDVKEGEIFVIMGLSGSGKSTLIRLLNRLIEPTSGSIYIDGEDVSKLSKEELREVRRHKINMVFQNFGLFPHRTILENTEYGLEVRGVPKEERQEKAEKALENSSLLSFKDQYPSQLSGGMQQRVGLARALANDPEILLMDEAFSALDPLIRREMQDELLDLQANVQKTIIFITHDLNEALRIGDRIALMKDGEIMQIGTGEEILTNPANDYVREFVEEVDRSKVLTAQNIMVPALTTNIESDGPNVALTRMRNEEVSMLMAVDRKRHLKGIITADQALEARKQKRPLIDFLDENVTVIGKDMVVSDIFNIIYDSPTPLAVVEDGKLKGVVIRGSVIEALAETSEVSEHE
Complex: ADP_B_2(2FF7) / Model_134(2FF7/A) = [4.9]	Download	902.57	-6.33	MVKVEVKHLTKIFGKKTQAALDMMNDHQPKTEILKKTGATVGVYDVNFDVKEGEIFVIMGLSGSGKSTLIRLLNRLIEPTSGSIYIDGEDVSKLSKEELREVRRHKINMVFQNFGLFPHRTILENTEYGLEVRGVPKEERQEKAEKALENSSLLSFKDQYPSQLSGGMQQRVGLARALANDPEILLMDEAFSALDPLIRREMQDELLDLQANVQKTIIFITHDLNEALRIGDRIALMKDGEIMQIGTGEEILTNPANDYVREFVEEVDRSKVLTAQNIMVPALTTNIESDGPNVALTRMRNEEVSMLMAVDRKRHLKGIITADQALEARKQKRPLIDFLDENVTVIGKDMVVSDIFNIIYDSPTPLAVVEDGKLKGVVIRGSVIEALAETSEVSEHE
Consensus [pKd Mean = 5.30]	-	659 (s=154)	-7 (s=2)	MVKVEVKHLTKIFGKKTQAALDMMNDHQPKTEILKKTGATVGVYDVNFDVKEGEIFVIMGLSGSGKSTLIRLLNRLIEPTSGSIYIDGEDVSKLSKEELREVRRHKINMVFQNFGLFPHRTILENTEYGLEVRGVPKEERQEKAEKALENSSLLSFKDQYPSQLSGGMQQRVGLARALANDPEILLMDEAFSALDPLIRREMQDELLDLQANVQKTIIFITHDLNEALRIGDRIALMKDGEIMQIGTGEEILTNPANDYVREFVEEVDRSKVLTAQNIMVPALTTNIESDGPNVALTRMRNEEVSMLMAVDRKRHLKGIITADQALEARKQKRPLIDFLDENVTVIGKDMVVSDIFNIIYDSPTPLAVVEDGKLKGVVIRGSVIEALAETSEVSEHE

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	58	CG2	10	4	7[O], 3[P],
SER	62	OG	46	4	7[P], 8[C], 29[O], 2[N],
SER	64	OG	43	4	4[C], 30[O], 9[P],
LYS	66	CG	43	4	4[C], 30[O], 9[P],
LYS	66	CD	35	4	9[P], 26[O],
LYS	66	CE	36	4	27[O], 9[P],
LYS	66	NZ	44	4	31[O], 4[C], 9[P],
SER	67	OG	71	4	34[O], 8[N], 20[C], 9[P],
THR	68	CG2	70	4	4[P], 11[N], 32[C], 23[O],
THR	68	OG1	112	4	20[N], 43[O], 41[C], 8[P],
ILE	70	CG1	11	4	10[O], 1[P],
ILE	70	CD1	8	4	8[O],
ILE	70	CG2	3	4	3[O],
ARG	71	NE	72	4	19[N], 24[O], 25[C], 4[P],
ARG	71	CD	55	4	4[P], 16[N], 18[C], 17[O],
ARG	71	CG	29	4	9[O], 8[N], 8[C], 4[P],
ARG	71	CZ	87	4	20[N], 25[O], 37[C], 5[P],
ILE	77	CD1	22	4	10[N], 12[C],
ILE	77	CG2	5	4	3[N], 2[C],
ILE	77	CG1	1	4	1[N],
GLN	112	NE2	6	4	5[O], 1[P],
GLN	112	OE1	11	4	3[P], 8[O],
GLN	112	CD	7	4	1[P], 6[O],
GLN	112	CG	4	4	3[O], 1[P],
ASP	188	OD1	7	4	2[P], 5[O],
ASP	188	CG	3	4	2[O], 1[P],
ASP	188	OD2	7	4	3[P], 4[O],
GLU	189	CD	26	4	5[P], 21[O],
GLU	189	OE2	27	4	21[O], 6[P],
GLU	189	OE1	26	4	20[O], 6[P],
GLU	189	CG	18	4	14[O], 4[P],
PHE	191	CE2	4	4	1[P], 3[O],
PHE	191	CZ	4	4	4[O],
PHE	191	CE1	2	4	2[O],
ILE	220	CG2	27	4	21[O], 6[P],
ILE	220	CG1	13	4	4[P], 9[O],
ILE	220	CD1	25	4	18[O], 7[P],
HIS	222	NE2	9	4	7[O], 2[P],
HIS	222	ND1	8	4	6[O], 2[P],
HIS	222	CG	6	4	1[P], 5[O],
HIS	222	CE1	9	4	7[O], 2[P],
HIS	222	CD2	8	4	6[O], 2[P],
MET	237	CG	4	4	4[O],
MET	237	CE	19	4	2[C], 13[O], 4[P],
MET	237	SD	18	4	14[O], 4[P],
Total = 45


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