Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C5_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 C5_S1
Complex: SKM_A_3(4GUJ) / Model_7(4GUJ/A) = [5.6]	Download	297.30	11.75	MVRVKGLNIGSGRPKICAPLIGAVREEVLREAVLAREAGADLVEWRVDHYREVFSFDEVAETLVLIHEMLDGLPLLFTFRTLAEGGEQDISIRQYRDLYEHVIHTGLVDMVDIELFKVESLGKRLIEEIKSLNIPLIISSHDFKETPADPVLLYRLNVMEHFGADIGKLAVTPNNERDVLRLMELTRRANAFVSMPIITMSMGNLGKISRLVGGTTGSVMTFGSLSSDSTSAPGQLPVKALKQIIQLLNEPL
Complex: DQA_B_4(3NNT) / Model_45(3NNT/B) = [5.3]	Download	282.05	20.12	MVRVKGLNIGSGRPKICAPLIGAVREEVLREAVLAREAGADLVEWRVDHYREVFSFDEVAETLVLIHEMLDGLPLLFTFRTLAEGGEQDISIRQYRDLYEHVIHTGLVDMVDIELFKVESLGKRLIEEIKSLNIPLIISSHDFKETPADPVLLYRLNVMEHFGADIGKLAVTPNNERDVLRLMELTRRANAFVSMPIITMSMGNLGKISRLVGGTTGSVMTFGSLSSDSTSAPGQLPVKALKQIIQLLNEPL
Complex: QIC_A_3(4GUI) / Model_6(4GUI/A) = [5.2]	Download	272.10	13.20	MVRVKGLNIGSGRPKICAPLIGAVREEVLREAVLAREAGADLVEWRVDHYREVFSFDEVAETLVLIHEMLDGLPLLFTFRTLAEGGEQDISIRQYRDLYEHVIHTGLVDMVDIELFKVESLGKRLIEEIKSLNIPLIISSHDFKETPADPVLLYRLNVMEHFGADIGKLAVTPNNERDVLRLMELTRRANAFVSMPIITMSMGNLGKISRLVGGTTGSVMTFGSLSSDSTSAPGQLPVKALKQIIQLLNEPL
Complex: VAU_A_2(4UIO) / Model_50(4UIO/A) = [4.3]	Download	335.67	18.30	MVRVKGLNIGSGRPKICAPLIGAVREEVLREAVLAREAGADLVEWRVDHYREVFSFDEVAETLVLIHEMLDGLPLLFTFRTLAEGGEQDISIRQYRDLYEHVIHTGLVDMVDIELFKVESLGKRLIEEIKSLNIPLIISSHDFKETPADPVLLYRLNVMEHFGADIGKLAVTPNNERDVLRLMELTRRANAFVSMPIITMSMGNLGKISRLVGGTTGSVMTFGSLSSDSTSAPGQLPVKALKQIIQLLNEPL
Complex: DHS_F_6(1L9W) / Model_49(1L9W/B) = [4.1]	Download	280.19	15.82	MVRVKGLNIGSGRPKICAPLIGAVREEVLREAVLAREAGADLVEWRVDHYREVFSFDEVAETLVLIHEMLDGLPLLFTFRTLAEGGEQDISIRQYRDLYEHVIHTGLVDMVDIELFKVESLGKRLIEEIKSLNIPLIISSHDFKETPADPVLLYRLNVMEHFGADIGKLAVTPNNERDVLRLMELTRRANAFVSMPIITMSMGNLGKISRLVGGTTGSVMTFGSLSSDSTSAPGQLPVKALKQIIQLLNEPL
Consensus [pKd Mean = 4.90]	-	293 (s=22)	15 (s=3)	MVRVKGLNIGSGRPKICAPLIGAVREEVLREAVLAREAGADLVEWRVDHYREVFSFDEVAETLVLIHEMLDGLPLLFTFRTLAEGGEQDISIRQYRDLYEHVIHTGLVDMVDIELFKVESLGKRLIEEIKSLNIPLIISSHDFKETPADPVLLYRLNVMEHFGADIGKLAVTPNNERDVLRLMELTRRANAFVSMPIITMSMGNLGKISRLVGGTTGSVMTFGSLSSDSTSAPGQLPVKALKQIIQLLNEPL

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
CYS	17	SG	67	9	26[O], 41[C],
PRO	19	CG	94	9	58[C], 36[O],
PRO	19	CD	68	9	27[O], 41[C],
ILE	21	CG1	8	9	6[O], 2[C],
ILE	21	CD1	12	9	6[C], 6[O],
ILE	21	CG2	6	9	4[O], 2[C],
GLU	44	OE1	102	9	58[C], 44[O],
GLU	44	CG	71	9	44[C], 27[O],
GLU	44	OE2	101	9	58[C], 43[O],
GLU	44	CD	97	9	56[C], 41[O],
ARG	46	CD	80	9	32[O], 48[C],
ARG	46	CZ	84	9	52[C], 32[O],
ARG	46	CG	77	9	46[C], 31[O],
ARG	46	NE	79	9	47[C], 32[O],
ASP	48	OD1	27	9	17[O], 10[C],
ASP	48	CG	13	9	13[O],
ASP	48	OD2	16	9	14[O], 2[C],
HIS	49	ND1	1	9	1[O],
HIS	49	CD2	10	9	1[C], 9[O],
HIS	49	NE2	14	9	9[O], 5[C],
HIS	49	CE1	3	9	3[O],
HIS	49	CG	1	9	1[O],
LEU	76	CG	14	9	8[O], 6[C],
LEU	76	CD1	7	9	7[O],
LEU	76	CD2	41	9	20[C], 21[O],
THR	78	OG1	53	9	26[O], 27[C],
THR	78	CG2	68	9	28[O], 40[C],
ARG	80	CD	77	9	45[C], 32[O],
ARG	80	CG	78	9	45[C], 33[O],
ARG	80	CZ	85	9	51[C], 34[O],
ARG	80	NE	97	9	40[O], 57[C],
GLU	84	OE1	8	9	7[O], 1[C],
GLU	84	CG	1	9	1[O],
ASP	112	CG	45	9	21[O], 24[C],
ASP	112	OD1	31	9	16[O], 15[C],
ASP	112	OD2	63	9	29[O], 34[C],
GLU	114	OE2	15	9	12[O], 3[C],
GLU	114	CG	4	9	4[O],
GLU	114	CD	1	9	1[O],
ILE	137	CG1	1	9	1[O],
ILE	137	CD1	5	9	4[O], 1[C],
ILE	137	CG2	17	9	10[O], 7[C],
SER	139	OG	44	9	24[C], 20[O],
HIS	141	CD2	108	9	58[C], 50[O],
HIS	141	ND1	84	9	51[C], 33[O],
HIS	141	CE1	105	9	59[C], 46[O],
HIS	141	CG	95	9	37[O], 58[C],
HIS	141	NE2	110	9	51[O], 59[C],
PHE	143	CD2	27	9	17[O], 10[C],
PHE	143	CZ	99	9	57[C], 42[O],
PHE	143	CE2	73	9	45[C], 28[O],
PHE	143	CE1	77	9	48[C], 29[O],
PHE	143	CG	17	9	14[O], 3[C],
PHE	143	CD1	31	9	17[O], 14[C],
LYS	168	CG	83	9	35[O], 48[C],
LYS	168	NZ	108	9	58[C], 50[O],
LYS	168	CE	109	9	50[O], 59[C],
LYS	168	CD	99	9	56[C], 43[O],
THR	172	OG1	2	9	2[O],
ILE	198	CG2	50	9	30[C], 20[O],
ILE	198	CD1	6	9	1[C], 5[O],
ILE	198	CG1	3	9	2[O], 1[C],
MET	200	CE	109	9	50[O], 59[C],
MET	200	SD	102	9	59[C], 43[O],
MET	200	CG	92	9	56[C], 36[O],
MET	202	CG	81	9	36[O], 45[C],
MET	202	CE	71	9	39[C], 32[O],
MET	202	SD	92	9	54[C], 38[O],
SER	209	OG	1	9	1[O],
ARG	210	CZ	78	9	27[O], 51[C],
ARG	210	CG	29	9	18[O], 11[C],
ARG	210	CD	38	9	18[O], 20[C],
ARG	210	NE	61	9	34[C], 27[O],
MET	220	SD	1	9	1[O],
MET	220	CE	21	9	9[O], 12[C],
THR	221	OG1	12	9	3[C], 9[O],
PHE	222	CD2	112	9	59[C], 53[O],
PHE	222	CG	112	9	53[O], 59[C],
PHE	222	CE2	112	9	59[C], 53[O],
PHE	222	CZ	112	9	53[O], 59[C],
PHE	222	CE1	112	9	53[O], 59[C],
PHE	222	CD1	112	9	53[O], 59[C],
THR	230	CG2	4	9	2[O], 2[C],
SER	231	OG	99	9	47[O], 52[C],
PRO	233	CD	48	9	26[C], 22[O],
PRO	233	CG	22	9	9[C], 13[O],
GLN	235	OE1	81	9	47[C], 34[O],
GLN	235	CD	94	9	56[C], 38[O],
GLN	235	CG	78	9	44[C], 34[O],
GLN	235	NE2	111	9	52[O], 59[C],
Total = 90


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