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Receptor
PDB id Resolution Class Description Source Keywords
4LO6 2.3 Å NON-ENZYME: OTHER HA70-ALPHA2,6-SIALC CLOSTRIDIUM BOTULINUM PROGENITOR TOXIN COMPLEX BOTULINUM NEUROTOXIN BOTULISM NEASSOCIATED PROTEIN HEMAGGLUTININ CARBOHYDRATE/SUGAR BINDISECRETED PROTEIN PROTEIN TRANSPORT
Ref.: STRUCTURE OF A BIMODULAR BOTULINUM NEUROTOXIN COMPL PROVIDES INSIGHTS INTO ITS ORAL TOXICITY. PLOS PATHOG. V. 9 03690 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SIA GAL B:701;
Valid;
none;
Kd ~ 0.5 mM
454.405 n/a O=C(N...
CL B:703;
Invalid;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4LO6 2.3 Å NON-ENZYME: OTHER HA70-ALPHA2,6-SIALC CLOSTRIDIUM BOTULINUM PROGENITOR TOXIN COMPLEX BOTULINUM NEUROTOXIN BOTULISM NEASSOCIATED PROTEIN HEMAGGLUTININ CARBOHYDRATE/SUGAR BINDISECRETED PROTEIN PROTEIN TRANSPORT
Ref.: STRUCTURE OF A BIMODULAR BOTULINUM NEUROTOXIN COMPL PROVIDES INSIGHTS INTO ITS ORAL TOXICITY. PLOS PATHOG. V. 9 03690 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4LO6 Kd ~ 0.5 mM SIA GAL n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 4LO6 Kd ~ 0.5 mM SIA GAL n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4LO6 Kd ~ 0.5 mM SIA GAL n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SIA GAL; Similar ligands found: 83
No: Ligand ECFP6 Tc MDL keys Tc
1 SIA GAL 1 1
2 GAL SIA 0.714286 0.960784
3 SIA GAL NAG GAL 0.693878 0.943396
4 SIA 2FG 0.689655 0.890909
5 NAG SIA GAL 0.632653 0.924528
6 GAL NGA GAL SIA 0.631068 0.943396
7 SIA GAL NAG 0.63 0.909091
8 NGA GAL SIA 0.622449 0.924528
9 SIA GAL A2G 0.622449 0.924528
10 BGC SIA GAL 0.616162 0.960784
11 SIA GAL GLC 0.616162 0.960784
12 GAL BGC SIA 0.616162 0.960784
13 BGC GAL SIA 0.616162 0.960784
14 GLA GLC SIA 0.616162 0.960784
15 SIA GAL BGC 0.616162 0.960784
16 SIA 2FG NAG 0.613861 0.859649
17 SIA SIA GAL 0.612245 0.907407
18 SIA GAL NDG SIA 0.59434 0.909091
19 SIA GAL NGA 0.594059 0.924528
20 NGC MBG 0.585106 0.90566
21 NAG GAL NGC 0.575472 0.924528
22 SIA GAL NGS 0.574074 0.731343
23 SIA GAL NGA GAL 0.570093 0.924528
24 GAL SIA NGA GAL 0.570093 0.924528
25 GAL SIA NGA GAL SIA 0.570093 0.924528
26 SIA GAL NAG SIA 0.564815 0.943396
27 SIA GLA NAG FUC 0.54955 0.924528
28 SIA GAL NAG FUC 0.54955 0.924528
29 FUC NDG GAL SIA 0.54955 0.924528
30 NAG FUC SIA GAL 0.54955 0.924528
31 SIA GAL NDG FUC 0.54955 0.924528
32 NDG FUC SIA GAL 0.54955 0.924528
33 BGC SIA SIA GAL 0.539823 0.907407
34 SIA SIA GLA BGC 0.539823 0.907407
35 SIA NAG GAL 0.537736 0.909091
36 SIA GAL MAG FUC 0.535714 0.888889
37 SIA NAG 0.53125 0.909091
38 SIA GAL BGC NGA 0.530973 0.924528
39 GAL BGC SIA NGA 0.530973 0.924528
40 BGC GAL SIA NGA 0.530973 0.924528
41 BGC GAL SIA SIA GAL NGA 0.525862 0.924528
42 BGC GAL SIA NGA GAL SIA 0.525862 0.924528
43 MNA 0.52439 0.849057
44 GAL NGA GAL BGC SIA 0.521368 0.924528
45 SIA GAL BGC NGA GAL 0.521368 0.924528
46 BGC GAL SIA NGA GAL 0.521368 0.924528
47 GAL NGA SIA GAL BGC 0.521368 0.924528
48 4U2 0.519231 0.90566
49 NAG GAL SIA 0.514019 0.943396
50 MN0 GAL GLC 0.514019 0.923077
51 GAL TNR SIA 0.508929 0.909091
52 NGC GAL NGA POL AZI 0.508475 0.753846
53 SIA SIA GAL NGA GAL SIA 0.508333 0.907407
54 SLT 0.504762 0.941176
55 SIA SIA GAL NGA GAL 0.504132 0.907407
56 SIA GLA NGS FUC 0.504132 0.731343
57 SIA SIA 0.489583 0.888889
58 SLB SIA 0.489583 0.888889
59 SIA NAG GAL GAL 0.486726 0.943396
60 SLB SIA SIA 0.484536 0.888889
61 SIA SIA SIA SIA SIA SIA SIA 0.484536 0.888889
62 SIA GAL SIA GLC NGA 0.472441 0.907407
63 SIA GAL SIA BGC NGA 0.472441 0.907407
64 GAL NAG SIA GAL 0.470085 0.943396
65 SIA SIA SIA 0.460784 0.888889
66 4U1 0.459459 0.924528
67 4U0 0.45045 0.960784
68 SIA GAL BGC 16C 0.448529 0.806452
69 BGC 18C GAL SIA 0.442029 0.806452
70 SIA WIA 0.441176 0.892857
71 SIA GAL NAG GAL GLC 0.44 0.943396
72 BGC GAL NAG SIA GAL 0.44 0.943396
73 SIA GAL NAG GAL BGC 0.44 0.943396
74 SLB 0.435294 0.86
75 SIA 0.435294 0.86
76 CNP 0.428571 0.796296
77 BGC GAL CEQ SLB NGA GAL SIA SIA 0.425532 0.777778
78 MN0 0.422222 0.849057
79 SIA GAL SIA BGC NGA CEQ 0.41844 0.769231
80 MUS 0.416667 0.793103
81 NXD 0.410526 0.789474
82 SID 0.404255 0.781818
83 BND 0.401961 0.803571
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4LO6; Ligand: SIA GAL; Similar sites found with APoc: 230
This union binding pocket(no: 1) in the query (biounit: 4lo6.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 3M6P BB2 2.07254
2 5QIN J2V 2.30947
3 2PIA FMN 2.63158
4 3SBZ MLI 2.77778
5 3EAU NDP 3.0581
6 3EAU PDN 3.0581
7 1Z2I NAD 3.07263
8 3W2E NAD 3.15789
9 3W2E FAD 3.15789
10 1G27 BB1 3.57143
11 5LYH 7B8 3.68421
12 3WJP ANP 3.68421
13 1VJY 460 3.68421
14 5WA0 MSS 3.68421
15 1YKI FMN 3.68664
16 1YKI NFZ 3.68664
17 5UJ3 CE4 3.7931
18 6GWR FEW 3.80952
19 3UC5 ATP 3.82166
20 1S17 GNR 3.88889
21 3OZV FAD 3.97022
22 3OZV ECN 3.97022
23 4ZEI LAO 4.15704
24 3QFS FAD 4.21053
25 5FA6 FMN 4.21053
26 5FA6 NAP 4.21053
27 5FA6 FAD 4.21053
28 2Z23 LYS LYS LYS 4.21053
29 3AQV TAK 4.21053
30 3I51 6PL 4.21053
31 4L80 1VU 4.21053
32 6GIN IR2 4.21053
33 3B9O FMN 4.21053
34 2Z3U CRR 4.21053
35 2GKS ADP 4.21053
36 3E2M E2M 4.32432
37 3EM0 CHD 4.34783
38 4Z5W TYS ILE TYS THR GLN 4.38799
39 3DEK RXD 4.41767
40 4Z3X 4KX 4.46927
41 4Z3X MTE 4.46927
42 4DR9 BB2 4.6875
43 2Y0E UGA 4.73684
44 1VA6 P2S 4.73684
45 1VA6 ADP 4.73684
46 5QB1 F1C 4.73684
47 4OOE FOM 4.73684
48 5F3I 5UJ 4.73684
49 2AQJ FAD 4.73684
50 1B7H LYS NLE LYS 4.84988
51 2RCU BUJ 4.84988
52 2E5A LAQ 4.89914
53 1Y2W NAG 4.92958
54 2BSA FAD 4.9505
55 2BSA NAP 4.9505
56 1EWY FAD 4.9505
57 3FJO FAD 5.08083
58 3DG6 MUC 5.17711
59 2Z1U ATP 5.26316
60 1W6U HXC 5.26316
61 3KJD 78P 5.26316
62 1VG8 GNP 5.26316
63 3F6R FMN 5.40541
64 4O6W ACE PRO LEU 2SO SER TPO NH2 5.48523
65 4WQM FAD 5.52147
66 3CV6 HXS 5.57276
67 3CV6 NAP 5.57276
68 5KIQ SIA GAL NAG FUC 5.58376
69 4DQL NAP 5.59796
70 4DQL FAD 5.59796
71 3N7H DE3 5.6
72 1DDG FAD 5.78947
73 4U31 MVP 5.78947
74 1KRP DT DT PST 5.78947
75 1GSA GSH 5.78947
76 5Z2M GTP 5.7971
77 5YU3 NAD 5.81395
78 5YU3 PRO 5.81395
79 2ED4 FAD 6.04027
80 1RZX ACE VAL LYS GLU SER LEU VAL 6.12245
81 2Z8L NAG FUC SIA GAL 6.25
82 5N5U AMP 6.31579
83 1PG4 PRX 6.31579
84 1PG4 COA 6.31579
85 1D6H COA 6.31579
86 4C2C ALA ALA ALA 6.31579
87 5NKB 8ZT 6.31579
88 6DQU GLY ILE ILE ASN THR LEU 6.31579
89 4KQR VPP 6.31579
90 2CXG GLC G6D ACI GLC 6.31579
91 4DXG NDG FUC SIA GAL 6.37255
92 2OJW ADP 6.77083
93 5LIA 6XN 6.84211
94 1RY2 AMP 6.84211
95 4G1V FAD 6.84211
96 1SOX MTE 6.84211
97 1AFS NAP 6.84211
98 2A9D MTE 6.84211
99 4C2G ALA ALA ALA ALA 6.84211
100 5JY4 ISC 6.84211
101 3Q2K HP7 6.84211
102 4EHU ANP 6.84211
103 1YQS BSA 6.84211
104 4AVB ACO 6.90691
105 1T36 ORN 7.06806
106 2P3B 3TL 7.07071
107 5VCV 1N1 7.07396
108 1U7Z PMT 7.07965
109 4UUU SAM 7.09677
110 2GTE VA 7.25806
111 3H9R TAK 7.33945
112 4U03 TLL 7.36842
113 2ZW5 COA 7.36842
114 5JFL NAD 7.36842
115 1O44 852 7.40741
116 5LRT ADP 7.62125
117 3G5K BB2 7.65027
118 4Z2S NDG 7.74648
119 4Z2S NAG 7.74648
120 1WPY BTN 7.89474
121 4QMN DB8 7.89474
122 4KBY C2E 7.89474
123 1KQ4 FAD 7.89474
124 4EZW ASN ARG LEU LEU LEU THR GLY 8.21918
125 3QDY CBS 8.39161
126 3QDU CBS CBS 8.39161
127 3QDX CBS 8.39161
128 3QDW NDG 8.39161
129 2BVE PH5 8.40336
130 2BYS LOB 8.42105
131 4PO2 ASN ARG LEU LEU LEU THR GLY 8.42105
132 1GAW FAD 8.42105
133 5XVG 8FX 8.42105
134 2FGE ALA ALA LEU THR ARG ALA 8.42105
135 2V0C LEU LMS 8.42105
136 1XSE NDP 8.47458
137 4JLS 3ZE 8.55263
138 4JIZ TYR HIS SEP VAL VAL ARG TYR ALA 8.72093
139 1FND FAD 8.9172
140 1FND A2P 8.9172
141 1TLL FAD 8.94737
142 1F20 FAD 8.94737
143 4B0T ADP 8.94737
144 2XNJ NAP 8.94737
145 2XNJ FAD 8.94737
146 3NYC IAR 8.94737
147 3NYC FAD 8.94737
148 5VW2 NAP 8.94737
149 5VW2 FDA 8.94737
150 3GD4 NAD 8.94737
151 1Q3P GLU ALA GLN THR ARG LEU 9.17431
152 2EW5 Y12 9.39227
153 3WR7 COA 9.41177
154 5IUC SIA GAL A2G 9.44882
155 5OGX FAD 9.47368
156 2IU8 UD1 9.47368
157 2QTZ NAP 9.47368
158 2QTZ FAD 9.47368
159 4K81 GTP 9.47368
160 5GRM 1SY 9.47368
161 1IZE IVA VAL VAL STA ALA STA 9.59752
162 2P4T NAP 9.67742
163 2GU8 796 9.79228
164 4ASE AV9 9.91501
165 2IHK CSF 10
166 2RDG NDG FUC SIA GAL 10
167 2UZH CDP 10.303
168 4U9U FAD 10.3203
169 5GXU FAD 10.5263
170 1Q7B NAP 10.5263
171 6B3V 7DQ 10.5263
172 3SBD GNP 10.6952
173 1B7Y FYA 10.8571
174 5WHT SIA 10.8696
175 5WHT SIA GAL GLC 10.8696
176 5WHT SIA GAL 10.8696
177 4LOO SB4 11.0526
178 4ZL4 4PK 11.3164
179 1V0O INR 11.4583
180 6GUE FB8 11.5789
181 1G51 AMO 11.5789
182 3TCT 3MI 11.811
183 5MZY 8EZ 12.1053
184 3NY4 SMX 12.1053
185 4PW9 MSS 12.2642
186 3AHW 2AM 12.2807
187 4RHS SIA SIA GAL 12.2951
188 4PJT 2YQ 12.4324
189 5F1R 42O 12.6316
190 3DLG GWE 13.1579
191 3HRD NIO 13.1579
192 3VO1 FAD 13.1579
193 2E56 MYR 13.1944
194 3I7V B4P 13.4328
195 1SM4 FAD 13.6842
196 2RC5 FAD 14.6497
197 4GAH 0ET 14.8325
198 1JLV GSH 14.8325
199 3CXH SMA 15.0685
200 5U61 7WG 15.2632
201 2X2M X2M 15.2866
202 1ZC3 GNP 15.4286
203 3H0L ADP 15.9574
204 1QFY FAD 16.3158
205 1QFY NAP 16.3158
206 3MHP FAD 16.3158
207 4NFN 2KC 16.5049
208 5WL1 CUY 16.8421
209 5WL1 D3D 16.8421
210 1MFG GLU TYR LEU GLY LEU ASP VAL PRO VAL 16.8421
211 1R1Q ACE ARG GLU PTR VAL ASN VAL 17
212 4P9Z NMI PTR 02K ASN NH2 17.094
213 4RPL FAD 17.3684
214 1EXB NDP 18.4466
215 4R57 ACO 18.75
216 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 18.9474
217 2JLD AG1 18.9474
218 1JYQ MAZ PTR PTM ASN 20.8333
219 1L6O SER LEU LYS LEU MET THR THR VAL 21.0526
220 2RKV ZBA 21.5789
221 2RKV COA 21.5789
222 6CZ3 FLJ 22.1053
223 2P3C 3TL 22.2222
224 2OFD NGA 23.2394
225 2OFE NAG 23.2394
226 5H5J FAD 23.7113
227 1KQR MNA 27.933
228 2X1L ADN 28.9474
229 3D78 NBB 29.4118
230 5KHD C2E 42.8571
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