Receptor
PDB id Resolution Class Description Source Keywords
3F5E 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF TOXOPLASMA GONDII MICRONEMAL PROTEIN 1 2'F-3'SIALACNAC1-3 TOXOPLASMA GONDII CELLULAR ADHESION MICRONEMAL PROTEIN 1 TOXOPLASMA GONDII CARBOHYDRATE FLUORINE CELL ADHESION CYTOPLASMIC VESICLEVIRULENCE
Ref.: DETAILED INSIGHTS FROM MICROARRAY AND CRYSTALLOGRAP STUDIES INTO CARBOHYDRATE RECOGNITION BY MICRONEME (MIC1) OF TOXOPLASMA GONDII. PROTEIN SCI. V. 18 1935 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:501;
A:502;
A:503;
A:504;
A:505;
A:506;
A:507;
A:508;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
59.044 C2 H3 O2 CC(=O...
CL A:301;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
GOL A:601;
A:602;
A:603;
A:604;
A:605;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
NAG 2FG SIA B:1;
 Valid;
 none;
 submit data
675.589 n/a FC1C(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3F5A 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF TOXOPLASMA GONDII MICRONEMAL PROTEIN 1 3'SIALACNAC1-3 TOXOPLASMA GONDII CELLULAR ADHESION MICRONEMAL PROTEIN TOXOPLASMA GONDII CARBOHYDRATE FLUORINE CELL ADHESION CYTOPLASMIC VESICLEVIRULENCE
Ref.: DETAILED INSIGHTS FROM MICROARRAY AND CRYSTALLOGRAP STUDIES INTO CARBOHYDRATE RECOGNITION BY MICRONEME (MIC1) OF TOXOPLASMA GONDII. PROTEIN SCI. V. 18 1935 2009
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 3F53 - 2FG SIA n/a n/a
2 2JH7 - GAL SIA n/a n/a
3 3F5A - NAG GAL SIA n/a n/a
4 2JHD - GAL SIA n/a n/a
5 3F5E - NAG 2FG SIA n/a n/a
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 3F53 - 2FG SIA n/a n/a
2 2JH7 - GAL SIA n/a n/a
3 3F5A - NAG GAL SIA n/a n/a
4 2JHD - GAL SIA n/a n/a
5 3F5E - NAG 2FG SIA n/a n/a
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 3F53 - 2FG SIA n/a n/a
2 2JH7 - GAL SIA n/a n/a
3 3F5A - NAG GAL SIA n/a n/a
4 2JHD - GAL SIA n/a n/a
5 3F5E - NAG 2FG SIA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NAG 2FG SIA; Similar ligands found: 59
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG 2FG SIA 1 1
2 A2G GAL SIA 0.777778 0.928571
3 2FG SIA 0.744681 0.964286
4 NAG GAL SIA SIA 0.660714 0.912281
5 NGA GAL SIA 0.63964 0.910714
6 NAG GAL SIA 0.623853 0.928571
7 NAG FUC GAL SIA 0.615385 0.928571
8 SIA GAL NGA GAL 0.594828 0.928571
9 GAL SIA NGA GAL SIA 0.594828 0.928571
10 GAL NGA GAL SIA 0.594828 0.928571
11 GAL SIA NGA 0.589286 0.928571
12 GAL SIA NGA GAL 0.581197 0.912281
13 NAG GAL NGC 0.57265 0.894737
14 NGS GAL SIA 0.571429 0.742857
15 NGS FUC GLA SIA 0.566929 0.742857
16 GAL SIA SIA 0.5625 0.912281
17 BGC GAL SIA NGA GAL SIA 0.552 0.928571
18 MBG NGC 0.551402 0.844828
19 NDG GAL SIA SIA 0.55 0.881356
20 MAG FUC GAL SIA 0.54918 0.894737
21 BGC GAL SIA NGA GAL 0.547619 0.928571
22 BGC GAL GLA NGA GAL SIA 0.547619 0.928571
23 GAL 5N6 0.541284 0.894737
24 BGC GAL SIA SIA 0.540323 0.912281
25 GAL NAG FUC GAL SIA 0.535433 0.928571
26 GAL SIA NGA GAL SIA SIA 0.534884 0.912281
27 BGC GAL SIA NAG 0.532258 0.928571
28 GAL NGA GAL SIA SIA 0.530769 0.912281
29 GLC GAL NGC 0.516949 0.859649
30 NGA POL GAL NGC AZI 0.511628 0.73913
31 SIA CMO 0.505263 0.810345
32 GAL NAG GAL SIA 0.504065 0.912281
33 BGC GAL SIA NGA GAL FUC 0.50365 0.928571
34 BGC GAL SIA 0.495798 0.877193
35 NAG GAL PKM 0.487805 0.912281
36 Z3Q GAL 5N6 0.484615 0.787879
37 BGC GAL SIA NGA SIA 0.478261 0.912281
38 GAL SIA 0.462963 0.859649
39 NAG GAL NAG GAL SIA 0.462687 0.912281
40 MNA 0.44898 0.793103
41 BGC GAL NAG GAL SIA 0.448529 0.912281
42 BGC 16C GAL SIA 0.445946 0.787879
43 BGC CEQ GAL SLB NGA GAL SIA SIA 0.443709 0.787879
44 BGC 18C GAL SIA 0.44 0.787879
45 SIA SIA SIA 0.431034 0.894737
46 NAG GAL 5N6 0.430769 0.896552
47 SIA SIA 0.428571 0.894737
48 NAG SIA 0.426087 0.85
49 WIA SIA 0.426087 0.836066
50 SIA SIA SIA SIA SIA SIA SIA 0.424779 0.894737
51 SLB SIA SIA 0.424779 0.894737
52 SLB SIA SIA SIA 0.424779 0.894737
53 SLB SIA SIA SIA SIA 0.424779 0.894737
54 A2G NAG 0.415842 0.857143
55 NAG GC4 0.415094 0.839286
56 A2G GAL 0.414141 0.803571
57 BGC 18C GAL SIA NGA GAL 0.412121 0.787879
58 CEQ BGC NGA GAL SIA SIA 0.409091 0.753623
59 NAG BDP 0.403846 0.839286
Similar Ligands (3D)
Ligand no: 1; Ligand: NAG 2FG SIA; Similar ligands found: 2
No: Ligand Similarity coefficient
1 GLC GAL SIA 0.9284
2 GAL BGC SIA 0.8802
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3F5A; Ligand: NAG GAL SIA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3f5a.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
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