Receptor
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
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...
SIA GAL NAG A:401;
Valid;
none;
submit data
673.598 n/a O=C([...
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 1256 families.
1 3F53 - SIA 2FG n/a n/a
2 2JH7 - SIA GAL n/a n/a
3 3F5A - SIA GAL NAG n/a n/a
4 2JHD - SIA GAL n/a n/a
5 3F5E - SIA 2FG NAG 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 1068 families.
1 3F53 - SIA 2FG n/a n/a
2 2JH7 - SIA GAL n/a n/a
3 3F5A - SIA GAL NAG n/a n/a
4 2JHD - SIA GAL n/a n/a
5 3F5E - SIA 2FG NAG 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 922 families.
1 3F53 - SIA 2FG n/a n/a
2 2JH7 - SIA GAL n/a n/a
3 3F5A - SIA GAL NAG n/a n/a
4 2JHD - SIA GAL n/a n/a
5 3F5E - SIA 2FG NAG n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SIA GAL NAG; Similar ligands found: 118
No: Ligand ECFP6 Tc MDL keys Tc
1 SIA GAL NAG 1 1
2 NAG SIA GAL 1 1
3 NAG GAL NGC 0.905263 0.962264
4 SIA GAL BGC 0.831579 0.961538
5 SIA BGC GAL 0.831579 0.961538
6 GAL BGC SIA 0.831579 0.961538
7 GLA GLC SIA 0.831579 0.961538
8 BGC GAL SIA 0.831579 0.961538
9 BGC SIA GAL 0.831579 0.961538
10 SIA GAL GLC 0.831579 0.961538
11 4U2 0.829787 0.980769
12 SIA GAL NGS 0.821782 0.8125
13 SIA GAL A2G 0.783505 1
14 NGA GAL SIA 0.783505 1
15 GAL NGA GAL SIA 0.75 1
16 SIA GAL NGA GAL 0.75 1
17 SIA SIA GLA BGC 0.724771 0.981132
18 BGC SIA SIA GAL 0.724771 0.981132
19 SIA GAL NAG FUC 0.722222 1
20 NAG FUC SIA GAL 0.722222 1
21 NDG FUC SIA GAL 0.722222 1
22 SIA GAL NDG FUC 0.722222 1
23 SIA GLA NAG FUC 0.722222 1
24 FUC NDG GAL SIA 0.722222 1
25 GAL SIA NGA GAL SIA 0.716981 1
26 SIA GAL NAG SIA 0.71028 0.981132
27 MN0 GAL GLC 0.708738 0.924528
28 BGC GAL SIA SIA GAL NGA 0.705357 1
29 GAL BGC GAL SIA NGA SIA 0.705357 1
30 SIA GAL 0.698925 0.961538
31 NAG GAL SIA 0.692308 0.981132
32 SLT 0.686275 0.942308
33 SIA GAL NDG SIA 0.678899 0.945455
34 SIA SIA GAL NGA GAL 0.661017 0.981132
35 SIA GAL MAG FUC 0.660714 0.962264
36 SIA 2FG 0.642857 0.892857
37 GAL NGA SIA GAL BGC 0.641026 1
38 GAL NGA GAL BGC SIA 0.641026 1
39 BGC GAL SIA NGA GAL 0.641026 1
40 SIA GAL BGC NGA GAL 0.641026 1
41 SIA SIA GAL NGA GAL SIA 0.638655 0.981132
42 SIA GLA NGS FUC 0.633333 0.8125
43 4U1 0.62963 0.962264
44 SIA GAL BGC NGA 0.626087 1
45 BGC GAL SIA NGA 0.626087 1
46 GAL BGC SIA NGA 0.626087 1
47 GAL SIA NGA GAL 0.625 1
48 SIA 2FG NAG 0.623853 0.928571
49 BGC GAL SIA NGA GAL SIA 0.617188 0.852459
50 NGC MBG 0.613861 0.907407
51 NGC GAL NGA POL AZI 0.613445 0.784615
52 SIA SIA GAL 0.607477 0.981132
53 SIA GAL NGA 0.605505 1
54 5N6 GAL 0.601942 0.962264
55 SIA GAL BGC 16C 0.586466 0.83871
56 BGC GAL NAG SIA GAL 0.577236 0.981132
57 SIA GAL NAG GAL GLC 0.577236 0.981132
58 SIA GAL NAG GAL BGC 0.577236 0.981132
59 Z3Q GAL 5N6 0.570248 0.83871
60 BGC 18C GAL SIA 0.566176 0.83871
61 SIA GAL SIA BGC NGA 0.55814 0.981132
62 SIA GAL SIA GLC NGA 0.55814 0.981132
63 GAL NAG SIA GAL 0.55 0.981132
64 SIA GAL NAG GAL 0.55 0.981132
65 BGC GAL CEQ SLB NGA GAL SIA SIA 0.546763 0.866667
66 SIA NAG GAL 0.53913 0.945455
67 4U0 0.521739 0.924528
68 SIA NAG GAL GAL 0.516667 0.981132
69 SIA CMO 0.505376 0.87037
70 GAL TNR SIA 0.504132 0.962963
71 GAL SIA 0.495238 0.943396
72 MAN BMA NAG 0.489796 0.865385
73 NAG GAL GAL 0.489796 0.865385
74 GLA GAL NAG 0.489796 0.865385
75 SIA GAL SIA BGC NGA CEQ 0.486111 0.8
76 NDG GAL 0.473118 0.865385
77 GAL NDG 0.473118 0.865385
78 NLC 0.473118 0.865385
79 NAG GAL GAL NAG 0.466667 0.923077
80 GAL NAG GAL NAG GAL NAG 0.466667 0.942308
81 NAG GAL NAG 0.466019 0.923077
82 BGC 18C GAL NGA SIA GAL 0.464968 0.83871
83 MNA 0.447917 0.851852
84 SIA SIA 0.440367 0.962264
85 SLB SIA 0.440367 0.962264
86 SIA NAG 0.4375 0.910714
87 SIA SIA SIA SIA SIA SIA SIA 0.436364 0.962264
88 SLB SIA SIA SIA SIA 0.436364 0.962264
89 SIA SIA SIA SLB 0.436364 0.962264
90 SLB SIA SIA 0.436364 0.962264
91 NAG FUC 0.43299 0.846154
92 SIA SIA SIA 0.429825 0.962264
93 G6S NAG 0.419048 0.734375
94 UNU GAL NAG 0.418182 0.90566
95 NAG NDG 0.414141 0.923077
96 NAG GDL 0.414141 0.923077
97 CBS 0.414141 0.923077
98 CBS CBS 0.414141 0.923077
99 SIA WIA 0.412281 0.894737
100 NAG BMA MAN MAN MAN MAN 0.412281 0.865385
101 NAG NAG NAG NDG 0.411765 0.942308
102 NAG NAG NAG NAG 0.411765 0.942308
103 NDG NAG NAG 0.411765 0.942308
104 NAG NAG NAG NAG NAG NAG NAG NAG 0.411765 0.942308
105 NDG NAG NAG NDG 0.411765 0.942308
106 NDG NAG NAG NAG 0.411765 0.942308
107 NAG NAG NAG NAG NDG 0.411765 0.942308
108 NAG NAG NDG 0.411765 0.942308
109 NAG NAG NAG 0.411765 0.942308
110 NAG NAG NAG NAG NDG NAG 0.411765 0.942308
111 NAG NAG NAG NAG NAG 0.411765 0.942308
112 NAG NAG NAG NAG NAG NAG 0.411765 0.942308
113 NDG NAG NAG NDG NAG 0.411765 0.942308
114 CTO 0.411765 0.942308
115 TCG 0.407407 0.864407
116 CTO TMX 0.407407 0.864407
117 MAN MAN NAG MAN NAG 0.403361 0.923077
118 NAG NAG BMA MAN MAN 0.403361 0.923077
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3F5A; Ligand: SIA GAL NAG; Similar sites found: 50
This union binding pocket(no: 1) in the query (biounit: 3f5a.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3FW4 CAQ 0.007949 0.42334 None
2 4YEF 4CQ 0.01061 0.41827 None
3 2HRL SIA GAL SIA BGC NGA CEQ 0.008289 0.41012 1.5748
4 5FBN 5WF 0.009053 0.45496 2.03252
5 3P8N L4T 0.02438 0.41898 2.15054
6 4YNM SAM 0.002083 0.48541 2.21239
7 4YWV SSN 0.001521 0.47926 2.43902
8 1MWH GTG 0.006497 0.43137 2.43902
9 3MGB GHP 3MY 3FG GHP GHP OMY 3FG 0.003969 0.42626 2.43902
10 5JFT ACE ASP GLU VAL ASP 0QE 0.02023 0.40742 2.43902
11 5DXI TRE 0.03591 0.40218 2.43902
12 2WOX NDP 0.01871 0.41013 2.84553
13 3WV1 WHH 0.04854 0.4225 2.92398
14 2RDG NDG FUC SIA GAL 0.0007993 0.40466 3.06122
15 3IES M24 0.01755 0.41446 3.25203
16 4LH0 GLV 0.01747 0.4021 3.25203
17 5KIQ SIA GAL NAG FUC 0.00001772 0.56406 3.5533
18 1TDF NAP 0.04421 0.40413 3.65854
19 3ZXE PGZ 0.001733 0.44717 3.7594
20 2G7C GLA GAL NAG 0.01787 0.41507 4.06504
21 2OWZ CIT 0.01615 0.40775 4.06504
22 2IRY DGT 0.02018 0.40084 4.06504
23 4RHS SIA SIA GAL 0.000607 0.44465 4.09836
24 1PN0 IPH 0.01729 0.42623 4.47154
25 1PN0 FAD 0.01683 0.42623 4.47154
26 2OFV 242 0.04886 0.41766 4.47154
27 1GAW FAD 0.02189 0.41194 4.47154
28 5X40 ACP 0.01646 0.40775 4.47154
29 5CCM SAM 0.009386 0.41926 5.28455
30 5CCM 4ZX 0.01103 0.41926 5.28455
31 5LVP ATP 0.01405 0.40053 5.28455
32 2BNF UTP 0.009537 0.40542 5.39419
33 4OXI GAP 0.0219 0.40191 5.69106
34 3W2E NAD 0.01935 0.45071 6.09756
35 3W2E FAD 0.01935 0.45071 6.09756
36 3RI1 3RH 0.0322 0.41889 6.09756
37 4CLI 5P8 0.01614 0.43134 6.91057
38 2ODE ALF GDP 0.0436 0.4056 7.0922
39 1U1B PAX 0.03887 0.41557 8.06452
40 2V3V MGD 0.0415 0.43296 8.13008
41 2BJK NAD 0.007555 0.42363 8.13008
42 5IUC SIA GAL A2G 0.009248 0.43196 8.66142
43 3MMG GLU THR VAL ARG PHE GLN SER ASP 0.02217 0.41168 8.71369
44 3DWQ NGC GAL NGA POL AZI 0.0002588 0.40884 9.52381
45 5ARK UMP 0.01749 0.40322 10.4478
46 1X54 4AD 0.01354 0.43216 10.9756
47 4ZOM 4Q3 0.02814 0.42848 11.1111
48 4A0M NAD 0.006631 0.42832 11.7886
49 5FI4 5XV 0.0205 0.40451 11.7886
50 5KVM THR TYR PHE ALA VAL LEU MET VAL SER 0.01542 0.42107 15.7895
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