Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C4_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 C4_S1
Complex: AMP_B_5(1ZN8) / Model_25(1ZN8/B) = [6.6]	Download	896.08	24.82	MNLKDYIATIENYPKEGITFRDISPLMADGNAYSYAVREIVQYATDKKVDMIVGPEARGFIVGCPVAFELGIGFAPVRKPGKLPREVISADYEKEYGVDTLTMHADAIKPGQRVLIVDDLLATGGTVKATIEMIEKLGGVMAGCAFLVELDELNGREKIGDYDYKVLMHY
Complex: PRP_A_6(1ZN7) / Model_8(1ZN7/A) = [5.1]	Download	888.58	16.55	MNLKDYIATIENYPKEGITFRDISPLMADGNAYSYAVREIVQYATDKKVDMIVGPEARGFIVGCPVAFELGIGFAPVRKPGKLPREVISADYEKEYGVDTLTMHADAIKPGQRVLIVDDLLATGGTVKATIEMIEKLGGVMAGCAFLVELDELNGREKIGDYDYKVLMHY
Complex: ADE_A_8(1ZN7) / Model_8(1ZN7/A) = [3.3]	Download	730.29	27.25	MNLKDYIATIENYPKEGITFRDISPLMADGNAYSYAVREIVQYATDKKVDMIVGPEARGFIVGCPVAFELGIGFAPVRKPGKLPREVISADYEKEYGVDTLTMHADAIKPGQRVLIVDDLLATGGTVKATIEMIEKLGGVMAGCAFLVELDELNGREKIGDYDYKVLMHY
Consensus [pKd Mean = 5.00]	-	838 (s=76)	22 (s=4)	MNLKDYIATIENYPKEGITFRDISPLMADGNAYSYAVREIVQYATDKKVDMIVGPEARGFIVGCPVAFELGIGFAPVRKPGKLPREVISADYEKEYGVDTLTMHADAIKPGQRVLIVDDLLATGGTVKATIEMIEKLGGVMAGCAFLVELDELNGREKIGDYDYKVLMHY

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
THR	9	CG2	1	3	1[N],
TYR	13	CE2	11	3	6[C], 5[N],
TYR	13	CD2	12	3	6[N], 6[C],
TYR	13	CG	3	3	2[N], 1[C],
PRO	14	CG	18	3	1[O], 8[N], 9[C],
PRO	14	CD	21	3	10[C], 1[O], 10[N],
ILE	18	CG2	14	3	7[N], 7[C],
ILE	18	CD1	12	3	7[C], 5[N],
ILE	18	CG1	9	3	5[N], 4[C],
THR	19	CG2	6	3	4[N], 2[C],
THR	19	OG1	2	3	2[N],
PHE	20	CG	21	3	10[N], 11[C],
PHE	20	CZ	31	3	14[C], 1[P], 6[O], 10[N],
PHE	20	CD2	20	3	9[C], 10[N], 1[O],
PHE	20	CD1	27	3	13[C], 4[O], 10[N],
PHE	20	CE2	23	3	11[C], 10[N], 2[O],
PHE	20	CE1	33	3	2[P], 14[C], 7[O], 10[N],
ARG	21	NE	10	3	4[N], 6[C],
ARG	21	CD	12	3	7[C], 5[N],
ARG	21	CG	18	3	9[C], 9[N],
ARG	21	CZ	6	3	2[C], 4[N],
ASP	22	OD1	3	3	1[N], 2[C],
ASP	22	CG	2	3	2[C],
ILE	23	CG2	6	3	2[C], 3[N], 1[O],
ILE	23	CD1	6	3	1[N], 3[O], 2[C],
ILE	23	CG1	6	3	2[N], 2[O], 2[C],
PRO	55	CG	10	3	6[O], 4[C],
PRO	55	CD	3	3	2[O], 1[C],
GLU	56	CD	4	3	3[O], 1[P],
GLU	56	CG	4	3	1[P], 3[O],
GLU	56	OE2	4	3	3[O], 1[P],
GLU	56	OE1	1	3	1[O],
ARG	58	NE	38	3	6[N], 13[O], 2[P], 17[C],
ARG	58	CG	24	3	2[N], 11[O], 2[P], 9[C],
ARG	58	CD	33	3	6[N], 13[O], 2[P], 12[C],
ARG	58	CZ	45	3	2[P], 20[C], 9[N], 14[O],
PHE	60	CG	1	3	1[O],
LYS	79	CE	17	3	4[C], 2[P], 11[O],
LYS	79	CG	7	3	5[O], 2[P],
LYS	79	NZ	20	3	12[O], 2[P], 6[C],
LYS	79	CD	10	3	2[P], 8[O],
TYR	92	CZ	19	3	11[O], 3[P], 5[C],
TYR	92	CD2	17	3	4[C], 2[P], 11[O],
TYR	92	CE2	26	3	16[O], 7[C], 3[P],
TYR	92	CE1	3	3	3[O],
TYR	92	CD1	2	3	2[O],
TYR	92	CG	4	3	2[O], 2[P],
LYS	94	CG	27	3	3[P], 9[C], 2[N], 13[O],
LYS	94	CE	38	3	4[P], 12[C], 2[N], 20[O],
LYS	94	NZ	35	3	2[N], 19[O], 4[P], 10[C],
LYS	94	CD	29	3	9[C], 4[P], 16[O],
GLU	95	CG	11	3	1[P], 3[C], 2[N], 5[O],
GLU	95	OE1	2	3	1[C], 1[O],
GLU	95	OE2	11	3	1[P], 4[C], 2[N], 4[O],
GLU	95	CD	9	3	2[N], 4[O], 1[P], 2[C],
ASP	99	OD1	1	3	1[O],
ASP	99	CG	3	3	1[P], 2[O],
ASP	99	OD2	8	3	6[O], 2[P],
LEU	101	CD1	1	3	1[O],
LEU	101	CG	1	3	1[O],
LEU	101	CD2	4	3	4[O],
ASP	118	OD2	36	3	4[P], 12[C], 18[O], 2[N],
ASP	118	OD1	27	3	10[C], 2[P], 14[O], 1[N],
ASP	118	CG	32	3	4[P], 10[C], 17[O], 1[N],
ASP	119	OD1	41	3	8[N], 11[O], 20[C], 2[P],
ASP	119	OD2	45	3	15[O], 8[N], 2[P], 20[C],
ASP	119	CG	39	3	20[C], 2[P], 6[N], 11[O],
LEU	120	CG	45	3	13[O], 10[N], 20[C], 2[P],
LEU	120	CD2	38	3	20[C], 8[O], 10[N],
LEU	120	CD1	47	3	10[N], 15[O], 2[P], 20[C],
LEU	121	CG	12	3	8[O], 2[P], 2[C],
LEU	121	CD1	16	3	2[P], 6[C], 8[O],
LEU	121	CD2	3	3	1[P], 2[O],
THR	123	CG2	16	3	2[N], 8[O], 4[C], 2[P],
THR	123	OG1	20	3	2[N], 10[O], 2[P], 6[C],
THR	126	CG2	33	3	10[C], 4[P], 19[O],
THR	126	OG1	37	3	2[N], 19[O], 4[P], 12[C],
VAL	127	CG2	16	3	6[C], 2[P], 8[O],
VAL	127	CG1	2	3	2[O],
THR	130	OG1	1	3	1[O],
PHE	146	CE1	7	3	3[O], 4[C],
PHE	146	CD2	15	3	7[O], 8[C],
PHE	146	CE2	22	3	9[C], 2[P], 11[O],
PHE	146	CZ	18	3	2[P], 8[C], 8[O],
PHE	146	CD1	3	3	1[C], 2[O],
PHE	146	CG	9	3	4[O], 5[C],
VAL	148	CG2	4	3	2[C], 2[N],
VAL	148	CG1	14	3	8[C], 6[N],
LEU	150	CG	20	3	10[C], 10[N],
LEU	150	CD1	20	3	10[C], 10[N],
LEU	150	CD2	33	3	10[N], 7[O], 2[P], 14[C],
LEU	153	CD1	3	3	2[O], 1[N],
LEU	153	CG	11	3	2[C], 2[P], 3[N], 4[O],
LEU	153	CD2	23	3	9[C], 2[P], 6[O], 6[N],
LYS	158	CE	4	3	3[O], 1[P],
LYS	158	NZ	4	3	1[P], 3[O],
LYS	158	CG	1	3	1[O],
LYS	158	CD	2	3	2[O],
ILE	159	CD1	1	3	1[O],
Total = 99


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