Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 1 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: NAD_A_5(3WMX) / Model_63(3WMX/A) = [11.0]	Download	1500.82	35.29	MKKVLVTGCLGQIGSELITRLRQELGSENVIATDIRMPEVIEKNDIFEILDVMDYEKMRSIAEQYQVDTLIHLAALLSAVAEAKPQLAWNLNVTGLVNALEVAREFQLKFFTPSSIGAFGPNTPKDHTPQDTLQRPTTMYGVTKVAGELLCDYYYVKYGVDTRGVRFPGLISYATLPGGGTTDYAVDIYYSAIKEGKYTSFIDQGTSMDMMYMPDAIDAIIKLMNADPDRLVHRNAFNISAMSFDPEEIKASIQKIIPDFEMDYDVDPVRQSIAESWPNSLDVSCAQEEWGFSPKYDLDVMTKDMLEKLKEKLVETV
Consensus [pKd Mean = 11.00]	-	1500 (s=0)	35 (s=0)	MKKVLVTGCLGQIGSELITRLRQELGSENVIATDIRMPEVIEKNDIFEILDVMDYEKMRSIAEQYQVDTLIHLAALLSAVAEAKPQLAWNLNVTGLVNALEVAREFQLKFFTPSSIGAFGPNTPKDHTPQDTLQRPTTMYGVTKVAGELLCDYYYVKYGVDTRGVRFPGLISYATLPGGGTTDYAVDIYYSAIKEGKYTSFIDQGTSMDMMYMPDAIDAIIKLMNADPDRLVHRNAFNISAMSFDPEEIKASIQKIIPDFEMDYDVDPVRQSIAESWPNSLDVSCAQEEWGFSPKYDLDVMTKDMLEKLKEKLVETV

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
THR	7	OG1	4	1	2[C], 2[N],
THR	7	CG2	13	1	7[C], 1[O], 5[N],
CYS	9	SG	3	1	1[C], 1[O], 1[N],
LEU	10	CD1	8	1	1[N], 3[O], 4[C],
LEU	10	CD2	3	1	2[O], 1[C],
LEU	10	CG	8	1	4[C], 3[O], 1[N],
GLN	12	NE2	10	1	1[N], 4[C], 4[O], 1[P],
GLN	12	CD	15	1	2[P], 1[N], 7[O], 5[C],
GLN	12	OE1	21	1	8[C], 9[O], 2[N], 2[P],
GLN	12	CG	15	1	2[P], 1[N], 4[C], 8[O],
ILE	13	CG2	17	1	1[P], 2[N], 6[O], 8[C],
ILE	13	CG1	26	1	2[P], 2[N], 10[O], 12[C],
ILE	13	CD1	26	1	12[C], 10[O], 2[N], 2[P],
SER	15	OG	4	1	4[O],
THR	33	OG1	4	1	2[C], 2[N],
THR	33	CG2	4	1	2[C], 2[N],
ASP	34	OD2	22	1	1[P], 4[N], 10[C], 7[O],
ASP	34	CG	19	1	4[O], 10[C], 5[N],
ASP	34	OD1	19	1	4[O], 10[C], 5[N],
ILE	35	CG2	17	1	5[N], 3[O], 9[C],
ILE	35	CD1	17	1	5[N], 9[C], 3[O],
ILE	35	CG1	17	1	5[N], 3[O], 9[C],
ARG	36	CD	4	1	2[C], 2[O],
ARG	36	CG	4	1	2[C], 2[O],
ARG	36	CZ	4	1	2[C], 2[O],
ARG	36	NE	4	1	2[C], 2[O],
LEU	50	CD1	5	1	2[C], 3[N],
LEU	50	CD2	3	1	1[C], 2[N],
LEU	50	CG	5	1	3[N], 2[C],
ASP	51	OD2	8	1	4[C], 4[N],
ASP	51	CG	10	1	5[N], 5[C],
ASP	51	OD1	10	1	5[C], 5[N],
VAL	52	CG2	9	1	5[N], 4[C],
VAL	52	CG1	12	1	5[N], 1[O], 6[C],
MET	53	CG	9	1	5[C], 4[N],
MET	53	CE	5	1	3[N], 2[C],
MET	53	SD	9	1	4[N], 5[C],
MET	58	CE	2	1	1[N], 1[C],
MET	58	CG	1	1	1[N],
MET	58	SD	5	1	2[C], 3[N],
HIS	72	NE2	11	1	2[O], 5[C], 4[N],
HIS	72	CG	3	1	2[C], 1[O],
HIS	72	ND1	9	1	4[C], 2[O], 3[N],
HIS	72	CD2	3	1	1[O], 2[C],
HIS	72	CE1	12	1	5[C], 2[O], 5[N],
LEU	73	CD1	15	1	1[P], 6[C], 8[O],
LEU	73	CD2	17	1	1[P], 7[C], 8[O], 1[N],
LEU	73	CG	16	1	8[O], 7[C], 1[P],
LEU	76	CG	7	1	4[C], 3[N],
LEU	76	CD2	13	1	3[O], 7[C], 3[N],
LEU	76	CD1	2	1	1[N], 1[C],
LEU	77	CG	28	1	2[P], 13[C], 11[O], 2[N],
LEU	77	CD1	31	1	2[P], 15[C], 12[O], 2[N],
LEU	77	CD2	29	1	2[N], 14[C], 11[O], 2[P],
VAL	80	CG2	1	1	1[O],
LEU	91	CD2	15	1	5[N], 1[O], 9[C],
LEU	91	CG	12	1	1[O], 6[C], 5[N],
LEU	91	CD1	14	1	2[O], 7[C], 5[N],
ASN	92	CG	4	1	2[C], 2[O],
ASN	92	OD1	7	1	2[O], 4[C], 1[N],
ASN	92	ND2	4	1	2[C], 2[O],
PHE	111	CE2	6	1	2[O], 4[C],
PHE	111	CD2	2	1	1[C], 1[O],
PHE	111	CZ	3	1	1[O], 2[C],
THR	112	CG2	4	1	2[C], 2[O],
THR	112	OG1	1	1	1[O],
PRO	113	CG	17	1	1[P], 5[O], 10[C], 1[N],
PRO	113	CD	12	1	1[N], 7[C], 4[O],
SER	114	OG	3	1	1[O], 2[C],
SER	115	OG	14	1	9[C], 4[O], 1[N],
ILE	116	CG1	5	1	1[O], 4[C],
ILE	116	CG2	3	1	3[C],
ILE	116	CD1	2	1	2[C],
TYR	140	CD1	9	1	2[O], 6[C], 1[N],
TYR	140	CE2	14	1	1[N], 4[O], 9[C],
TYR	140	CE1	16	1	5[O], 10[C], 1[N],
TYR	140	CD2	9	1	1[O], 7[C], 1[N],
TYR	140	CG	8	1	5[C], 2[O], 1[N],
TYR	140	CZ	19	1	2[N], 6[O], 11[C],
THR	143	OG1	1	1	1[O],
LYS	144	CG	8	1	1[N], 2[O], 5[C],
LYS	144	NZ	15	1	1[N], 10[C], 4[O],
LYS	144	CD	10	1	6[C], 3[O], 1[N],
LYS	144	CE	15	1	1[N], 4[O], 10[C],
VAL	165	CG2	3	1	1[O], 2[C],
PHE	167	CD1	20	1	1[P], 11[C], 6[O], 2[N],
PHE	167	CE2	12	1	9[C], 1[O], 2[N],
PHE	167	CD2	15	1	3[O], 10[C], 2[N],
PHE	167	CG	18	1	5[O], 11[C], 2[N],
PHE	167	CZ	16	1	3[O], 11[C], 2[N],
PHE	167	CE1	19	1	1[P], 11[C], 5[O], 2[N],
PRO	168	CD	7	1	5[C], 1[O], 1[N],
PRO	168	CG	2	1	2[C],
LEU	170	CD2	9	1	2[N], 1[O], 6[C],
LEU	170	CD1	18	1	2[N], 10[C], 5[O], 1[P],
LEU	170	CG	15	1	1[P], 4[O], 8[C], 2[N],
ILE	171	CG1	1	1	1[O],
THR	175	CG2	1	1	1[O],
THR	175	OG1	2	1	2[O],
THR	182	CG2	6	1	1[N], 1[O], 4[C],
THR	182	OG1	10	1	2[O], 6[C], 2[N],
ASP	183	OD2	7	1	1[N], 1[C], 4[O], 1[P],
ASP	183	OD1	6	1	1[N], 2[C], 3[O],
ASP	183	CG	5	1	1[N], 3[O], 1[C],
VAL	186	CG2	1	1	1[O],
MET	210	SD	1	1	1[O],
MET	213	CE	10	1	1[P], 4[O], 4[C], 1[N],
MET	213	SD	6	1	3[O], 2[C], 1[N],
ILE	220	CD1	1	1	1[O],
TRP	277	CZ3	2	1	2[C],
Total = 110


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