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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
657.599 n/a O=C(N...
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 1443 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 1205 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 1039 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: 85
No: Ligand ECFP6 Tc MDL keys Tc
1 SIA GAL NAG 1 1
2 GAL BGC SIA 0.752475 0.909091
3 NAG SIA GAL 0.752475 0.945455
4 GLA GLC SIA 0.752475 0.909091
5 BGC SIA GAL 0.752475 0.909091
6 SIA GAL BGC 0.752475 0.909091
7 SIA GAL GLC 0.752475 0.909091
8 BGC GAL SIA 0.752475 0.909091
9 SIA GAL NDG SIA 0.738318 1
10 SIA GAL A2G 0.72549 0.945455
11 NGA GAL SIA 0.72549 0.945455
12 SIA GAL NAG GAL 0.71028 0.963636
13 NAG GAL NGC 0.688073 0.945455
14 SIA GAL NGS 0.684685 0.753623
15 GAL SIA NGA GAL SIA 0.666667 0.945455
16 SIA SIA GLA BGC 0.66087 0.928571
17 BGC SIA SIA GAL 0.66087 0.928571
18 SIA GAL NAG SIA 0.660714 0.963636
19 GAL SIA 0.659794 0.909091
20 BGC GAL SIA SIA GAL NGA 0.65812 0.945455
21 BGC GAL SIA NGA GAL SIA 0.65812 0.945455
22 NDG FUC SIA GAL 0.643478 0.945455
23 SIA GAL NDG FUC 0.643478 0.945455
24 NAG FUC SIA GAL 0.643478 0.945455
25 SIA GLA NAG FUC 0.643478 0.945455
26 SIA GAL NAG FUC 0.643478 0.945455
27 FUC NDG GAL SIA 0.643478 0.945455
28 MN0 GAL GLC 0.642202 0.909091
29 SIA GAL 0.63 0.909091
30 SIA GAL MAG FUC 0.62931 0.910714
31 GAL NGA GAL SIA 0.622807 0.963636
32 4U2 0.62037 0.927273
33 SLT 0.62037 0.890909
34 SIA 2FG 0.607843 0.847458
35 SIA SIA GAL NGA GAL 0.604839 0.928571
36 BGC GAL SIA NGA GAL 0.598361 0.945455
37 GAL NGA SIA GAL BGC 0.598361 0.945455
38 GAL NGA GAL BGC SIA 0.598361 0.945455
39 SIA GAL BGC NGA GAL 0.598361 0.945455
40 SIA SIA GAL NGA GAL SIA 0.596774 0.928571
41 NGC MBG 0.596154 0.892857
42 SIA NAG GAL 0.59292 1
43 SIA GLA NGS FUC 0.592 0.753623
44 NGC GAL NGA POL AZI 0.585366 0.776119
45 BGC GAL SIA NGA 0.583333 0.945455
46 SIA GAL BGC NGA 0.583333 0.945455
47 GAL BGC SIA NGA 0.583333 0.945455
48 SIA GAL NGA GAL 0.581197 0.945455
49 GAL SIA NGA GAL 0.581197 0.945455
50 SIA 2FG NAG 0.578947 0.881356
51 SIA SIA GAL 0.576577 0.928571
52 SIA GAL NGA 0.561404 0.945455
53 SIA GAL BGC 16C 0.539568 0.887097
54 BGC GAL CEQ SLB NGA GAL SIA SIA 0.535211 0.8
55 BGC 18C GAL SIA 0.531915 0.887097
56 SIA GAL SIA BGC NGA 0.522388 0.928571
57 SIA GAL SIA GLC NGA 0.522388 0.928571
58 NAG GAL SIA 0.516949 0.963636
59 SIA GAL NAG GAL GLC 0.503817 0.963636
60 SIA GAL NAG GAL BGC 0.503817 0.963636
61 BGC GAL NAG SIA GAL 0.503817 0.963636
62 SIA NAG GAL GAL 0.491935 0.963636
63 NAG NAG BMA BMA 0.490741 0.946429
64 NAG BMA 0.489583 0.872727
65 GAL NAG SIA GAL 0.488189 0.963636
66 GAL TNR SIA 0.488 0.964286
67 SIA GAL SIA BGC NGA CEQ 0.486301 0.846154
68 NAG NAG BMA MAN 0.473214 0.945455
69 4U0 0.471074 0.909091
70 4U1 0.467213 0.945455
71 NAG NDG BMA 0.457944 0.945455
72 NAG NAG BMA 0.457944 0.945455
73 SIA NAG 0.451327 0.964286
74 BGC 18C GAL NGA SIA GAL 0.447205 0.887097
75 NAG NAG 0.441176 0.927273
76 NAG NDG 0.441176 0.927273
77 MNA 0.434343 0.807018
78 SLB SIA 0.428571 0.910714
79 SIA SIA 0.428571 0.910714
80 NAG NAG NAG 0.425926 0.963636
81 NAG NAG NAG NAG 0.425926 0.963636
82 SLB SIA SIA 0.424779 0.910714
83 SIA SIA SIA SIA SIA SIA SIA 0.424779 0.910714
84 SIA SIA SIA 0.418803 0.910714
85 SIA WIA 0.401709 0.881356
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 with APoc: 196
This union binding pocket(no: 1) in the query (biounit: 3f5a.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 3FW4 CAQ None
2 1L6O SER LEU LYS LEU MET THR THR VAL None
3 1JHG TRP None
4 4LNP VAL PRO PRO PRO ARG PRO PRO PRO PRO GLU None
5 2HRL SIA GAL SIA BGC NGA CEQ 1.5748
6 2QLU ADE 1.62602
7 4ITH RCM 1.62602
8 4F9U PBD 1.62602
9 5N5U 7N8 1.62602
10 3EWK FAD 1.76211
11 5X5U NAD 2.03252
12 5FBN 5WF 2.03252
13 4NVQ 2OD 2.03252
14 3PE2 E1B 2.03252
15 1LO8 4CA 2.12766
16 3P8N L4T 2.15054
17 4YNM SAM 2.21239
18 5TUZ 7L6 2.43902
19 5TUZ SAM 2.43902
20 4YWV SSN 2.43902
21 3VZ3 SSN 2.43902
22 3VZ3 NAP 2.43902
23 1MWH GTG 2.43902
24 1SOX MTE 2.43902
25 5HSA FAS 2.43902
26 2YJP CYS 2.43902
27 3MGB GHP 3MY 3FG GHP GHP OMY 3FG 2.43902
28 1XT8 CYS 2.43902
29 5H6S HDH 2.43902
30 5WA0 MSS 2.43902
31 5JFT ACE ASP GLU VAL ASP 0QE 2.43902
32 2YRX AMP 2.43902
33 5IBP ACE ASP GLU VAL ASP 0QE 2.43902
34 5DXI TRE 2.43902
35 6CEN ACE GLY VAL NLE ARG ILE NH2 2.63158
36 1IG3 VIB 2.6616
37 3TMK T5A 2.77778
38 4I8P NAD 2.84553
39 1NY5 ADP 2.84553
40 3D2Y AH0 ALA FGA LYS 2.84553
41 2ART LPA AMP 2.84553
42 3NEM AMO 2.84553
43 3GGF GVD 2.84553
44 4Z87 GDP 2.84553
45 3H4V DVP 2.84553
46 2WOX NDP 2.84553
47 3WV1 WHH 2.92398
48 3SUD SUE 2.95567
49 2CYE COA 3.00752
50 2XCF BBQ 3.0303
51 2RDG NDG FUC SIA GAL 3.06122
52 1EM6 CP4 3.25203
53 2C78 PUL 3.25203
54 3JZ4 NAP 3.25203
55 3IES M24 3.25203
56 3WDM ADN 3.25203
57 1T90 NAD 3.25203
58 4LH0 GLV 3.25203
59 5KIQ SIA GAL NAG FUC 3.5533
60 3RLF ANP 3.65854
61 1DMR PGD 3.65854
62 5DX9 T6P 3.65854
63 4U03 TLL 3.65854
64 4U03 GTP 3.65854
65 3ZX4 2M8 3.65854
66 3G5S FAD 3.65854
67 4E5N NAD 3.65854
68 2Y6O 1N1 3.65854
69 1TDF NAP 3.65854
70 5O0B 9FE 3.7037
71 3ZXE PGZ 3.7594
72 1G8K MGD 3.7594
73 4PXL NAD 4.06504
74 1G51 AMO 4.06504
75 2H21 SAM 4.06504
76 1AMU AMP 4.06504
77 5N81 8Q2 4.06504
78 2QFY AKG 4.06504
79 3HAZ NAD 4.06504
80 2G7C GLA GAL NAG 4.06504
81 4I3V NAD 4.06504
82 5MST FUM 4.06504
83 2OWZ CIT 4.06504
84 5MST AMP 4.06504
85 4B1W ATP 4.06504
86 2HY0 306 4.06504
87 4GR5 APC 4.06504
88 2IRY DGT 4.06504
89 4RHS SIA SIA GAL 4.09836
90 1L2T ATP 4.25532
91 3C88 ARG ARG GLY CYS NH2 4.47154
92 1PN0 FAD 4.47154
93 1PN0 IPH 4.47154
94 4MIB 28M 4.47154
95 1SM4 FAD 4.47154
96 2OFV 242 4.47154
97 1X7D ORN 4.47154
98 3MHP FAD 4.47154
99 3VO1 FAD 4.47154
100 3A5Y KAA 4.47154
101 1X7D NAD 4.47154
102 1GAW FAD 4.47154
103 5X40 ACP 4.47154
104 5MSD AMP 4.47154
105 5MSD BEZ 4.47154
106 6C1S EFV 4.47154
107 6GBX S77 4.47154
108 2J4K U5P 4.86726
109 1U7Z PMT 4.86726
110 1F20 FAD 4.87805
111 4UTG ANP 4.87805
112 1IBR GNP 4.87805
113 4L6C 0BT 4.9505
114 2A5F NAD 5.14286
115 3RWP ABQ 5.28455
116 2RFZ CTR 5.28455
117 2XGT NSS 5.28455
118 2Y4O DLL 5.28455
119 3FVQ ATP 5.28455
120 5CCM 4ZX 5.28455
121 5CCM SAM 5.28455
122 5BVE 4VG 5.28455
123 5LVP ATP 5.28455
124 2BNF UTP 5.39419
125 2BNE U5P 5.39419
126 4PO2 ASN ARG LEU LEU LEU THR GLY 5.53191
127 1S4M LUM 5.69106
128 2IV2 MGD 5.69106
129 5LIA 6XN 5.69106
130 2AF6 BRU 5.69106
131 1O9J NAD 5.69106
132 4OXI GAP 5.69106
133 6DZN AE3 5.75221
134 1W6U HXC 6.09756
135 3W2E NAD 6.09756
136 3W2E FAD 6.09756
137 5QIN J2V 6.09756
138 3RI1 3RH 6.09756
139 3A5Z KAA 6.09756
140 1IA9 ANP 6.50407
141 4WNP 3RJ 6.50407
142 3WG6 NDP 6.50407
143 2PN6 GLN 6.66667
144 4KBY C2E 6.76329
145 5ZJ5 NAI 6.79012
146 4CLI 5P8 6.91057
147 5CJH 522 6.91057
148 2ODE ALF GDP 7.0922
149 3RHJ NAP 7.31707
150 5DH3 5BS 7.31707
151 5MM0 GDD 7.31707
152 4DG8 AMP 7.72358
153 4AU8 Z3R 7.72358
154 3Q60 ATP 7.72358
155 1U1B PAX 8.06452
156 2AMV BIN 8.13008
157 2V3V MGD 8.13008
158 2BJK NAD 8.13008
159 5N5S NAP 8.13008
160 3FJO FMN 8.13008
161 2HVW DDN 8.15217
162 4Y93 746 8.53659
163 5IUC SIA GAL A2G 8.66142
164 5WHT SIA 8.69565
165 5WHT SIA GAL 8.69565
166 5WHT SIA GAL GLC 8.69565
167 3MMG GLU THR VAL ARG PHE GLN SER ASP 8.71369
168 3NTA COA 8.94309
169 2GU8 796 9.34959
170 3T4L ZEA 9.34959
171 1QD0 RR6 9.375
172 3DWQ NGC GAL NGA POL AZI 9.52381
173 3IWD M2T 9.67742
174 2IVF MGD 9.7561
175 1M5B BN1 9.7561
176 3IGO ANP 10.1626
177 1H0H 2MD 10.1626
178 1H0H MGD 10.1626
179 2WEI VGG 10.1626
180 1I52 CTP 10.1695
181 5ARK UMP 10.4478
182 5NTP 98E 10.5042
183 1X54 4AD 10.9756
184 6BJ3 ILE PRO LEU THR GLU GLU ALA GLU LEU 11.157
185 4NS3 NAD 11.3821
186 5L13 6ZE 11.7886
187 4A0M NAD 11.7886
188 5FI4 5XV 11.7886
189 2X2M X2M 11.7886
190 3KV8 FAH 12.2302
191 3H9R TAK 12.6016
192 6GIN IR2 12.6016
193 1Q3P GLU ALA GLN THR ARG LEU 13.7615
194 5IUW IAC 14.2276
195 5IUW NAD 14.2276
196 5KVM THR TYR PHE ALA VAL LEU MET VAL SER 15.7895
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