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Receptor
PDB id Resolution Class Description Source Keywords
1I1E 2.5 Å EC: 3.4.24.69 CRYSTAL STRUCTURE OF CLOSTRIDIUM BOTULINUM NEUROTOXIN B COMPLEXED WITH DOXORUBICIN CLOSTRIDIUM BOTULINUM BOTULINUM NEUROTOXIN METALLOPROTEASE COMPLEX DOXORUBICIN HYDROLASE
Ref.: CRYSTALLOGRAPHIC EVIDENCE FOR DOXORUBICIN BINDING TO THE RECEPTOR-BINDING SITE IN CLOSTRIDIUM BOTULINUM NEUROTOXIN B. ACTA CRYSTALLOGR.,SECT.D V. 57 1743 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DM2 A:3001;
Valid;
none;
Kd = 9.4 uM
543.519 C27 H29 N O11 C[C@H...
SO4 A:1292;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
ZN A:1291;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1I1E 2.5 Å EC: 3.4.24.69 CRYSTAL STRUCTURE OF CLOSTRIDIUM BOTULINUM NEUROTOXIN B COMPLEXED WITH DOXORUBICIN CLOSTRIDIUM BOTULINUM BOTULINUM NEUROTOXIN METALLOPROTEASE COMPLEX DOXORUBICIN HYDROLASE
Ref.: CRYSTALLOGRAPHIC EVIDENCE FOR DOXORUBICIN BINDING TO THE RECEPTOR-BINDING SITE IN CLOSTRIDIUM BOTULINUM NEUROTOXIN B. ACTA CRYSTALLOGR.,SECT.D V. 57 1743 2001
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1G9D ic50 ~ 7.5 uM BAB C17 H19 N8 c1cc2c(cc1....
2 1I1E Kd = 9.4 uM DM2 C27 H29 N O11 C[C@H]1[C@....
3 1G9B ic50 ~ 7.5 uM BAB C17 H19 N8 c1cc2c(cc1....
4 1G9C ic50 ~ 7.5 uM BAB C17 H19 N8 c1cc2c(cc1....
5 1G9A ic50 ~ 7.5 uM BAB C17 H19 N8 c1cc2c(cc1....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1G9D ic50 ~ 7.5 uM BAB C17 H19 N8 c1cc2c(cc1....
2 1I1E Kd = 9.4 uM DM2 C27 H29 N O11 C[C@H]1[C@....
3 1G9B ic50 ~ 7.5 uM BAB C17 H19 N8 c1cc2c(cc1....
4 1G9C ic50 ~ 7.5 uM BAB C17 H19 N8 c1cc2c(cc1....
5 1G9A ic50 ~ 7.5 uM BAB C17 H19 N8 c1cc2c(cc1....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1G9D ic50 ~ 7.5 uM BAB C17 H19 N8 c1cc2c(cc1....
2 1I1E Kd = 9.4 uM DM2 C27 H29 N O11 C[C@H]1[C@....
3 1G9B ic50 ~ 7.5 uM BAB C17 H19 N8 c1cc2c(cc1....
4 1G9C ic50 ~ 7.5 uM BAB C17 H19 N8 c1cc2c(cc1....
5 1G9A ic50 ~ 7.5 uM BAB C17 H19 N8 c1cc2c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DM2; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 DM2 1 1
2 DM1 0.821782 0.864407
3 ERT 0.52 0.757576
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1I1E; Ligand: DM2; Similar sites found with APoc: 304
This union binding pocket(no: 1) in the query (biounit: 1i1e.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 4A22 TD4 1.74419
2 5AE9 OKO 1.78295
3 3OQJ 3CX 1.94553
4 4BTV RB3 2.03488
5 4WOE ADP 2.09497
6 1LSH PLD 2.19436
7 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 2.24359
8 1GQG DCD 2.28571
9 2FY3 CHT 2.28758
10 2IVD FAD 2.30126
11 4KQR VPP 2.30496
12 1MWH GTG 2.3678
13 4LOO SB4 2.49307
14 3DLG GWE 2.5
15 5TA6 79D 2.51397
16 1TDF NAP 2.53165
17 5JGA 6KC 2.53968
18 5LRT ADP 2.55906
19 5FPE 3TR 2.58398
20 1T7Q COA 2.589
21 1T7Q 152 2.589
22 2RCU BUJ 2.60337
23 5C9P FUC 2.62467
24 4ZLU ADP 2.71318
25 4ZLU 4PW 2.71318
26 5HCY 60D 2.71903
27 2POC UD1 2.7248
28 4P5Z Q7M 2.77008
29 4ZAC 4LU 2.7833
30 5MU6 MYA 2.8133
31 5MU6 KFK 2.8133
32 3GFB NAD 2.85714
33 1SDW IYT 2.86624
34 2XIQ MLC 2.88714
35 1UNB AKG 2.89389
36 3ZZH ARG 2.9316
37 2H7C SIA 2.95203
38 5H2U 1N1 2.99625
39 5F7Y GLC GAL NAG GAL FUC A2G 3.00429
40 4DQ2 BTX 3.04878
41 2AG4 OLA 3.04878
42 3VHE 42Q 3.06407
43 4WUP 3UF 3.07692
44 4OIV XX9 3.09735
45 4YBN FAD 3.125
46 3GD8 GOL 3.13901
47 1QSC ACE TYR PRO ILE GLN GLU THR 3.14136
48 4ONC 40B 3.16901
49 4UTG ANP 3.17919
50 3C1X CKK 3.21716
51 5XDT ZI7 3.24675
52 5XDT GDP 3.24675
53 5KJW 53C 3.27869
54 4UUG PXG 3.31325
55 4TWP AXI 3.32103
56 4M00 SUC 3.32717
57 3T4L ZEA 3.33333
58 4ITH RCM 3.40136
59 5J75 6GQ 3.40909
60 1VRP ADP 3.41207
61 5XVG 8FX 3.41297
62 1GPM AMP 3.42857
63 2Y6O 1N1 3.43643
64 5T8O 76Z 3.4384
65 1M2W NAD 3.44828
66 2CBO TH2 3.47826
67 4AG8 AXI 3.48101
68 5N81 8Q2 3.51288
69 5C5H 4YB 3.53201
70 4OPC FDA 3.53201
71 4OPC PGT 3.53201
72 1D01 ACE MET LEU SER VAL GLU GLU GLU GLY 3.57143
73 3CIF NAD 3.62117
74 5VM6 9EG 3.64964
75 5D9G GLU ASN LEU TYR PHE GLN 3.65854
76 5O3N 4LU 3.68932
77 4O9S 2RY 3.72093
78 2PT9 2MH 3.73832
79 6FCX FAD 3.73984
80 3SAO DBH 3.75
81 2CYE COA 3.7594
82 1P31 EPU 3.78947
83 1P3D UMA 3.78947
84 4B2Z P5S 3.79464
85 2QHS OCA 3.79747
86 3VC1 SAH 3.84615
87 5HES 032 3.90879
88 4PAB THG 3.91254
89 1CER NAD 3.92749
90 1USF FMN 3.93258
91 4ZA8 FZZ 3.93701
92 4ZA8 4LU 3.93701
93 4ZA8 F5C 3.93701
94 4RF7 ARG 4.039
95 1OPK P16 4.0404
96 2YPI PGA 4.04858
97 3E3U NVC 4.06091
98 3KRU FMN 4.08163
99 1ELI PYC 4.11311
100 3TAO PGH 4.11985
101 1WOR RED 4.12088
102 6ASY ATP 4.12541
103 3EB9 FLC 4.13534
104 1JUV NDP 4.14508
105 6A1G 9OL 4.16667
106 3VRY B43 4.18502
107 1FL2 FAD 4.19355
108 4BG4 ADP 4.21348
109 1QKQ MAN 4.22535
110 5YRM BGC GLC 4.22535
111 1ZPT FAD 4.27632
112 2QHV OC9 4.28571
113 4RD0 GDP 4.33735
114 5WHT SIA GAL 4.34783
115 5WHT SIA 4.34783
116 4EWH T77 4.36364
117 1ERB ETR 4.37158
118 4B8V NDG NAG NAG NAG 4.38596
119 3SXS PP2 4.47761
120 1Y7P RIP 4.4843
121 3IGO ANP 4.52675
122 3HDY GDU 4.53401
123 5JFS 6K0 4.54545
124 1M5B BN1 4.56274
125 1V9A SAH 4.60251
126 4USF 6UI 4.60526
127 1MJT ITU 4.61095
128 2R09 4IP 4.61095
129 3A5Y KAA 4.63768
130 1OUK 084 4.64481
131 6GIN IR2 4.65116
132 1HXD BTN 4.6729
133 3LXN MI1 4.71698
134 3E7O 35F 4.72222
135 4TXJ THM 4.72973
136 1VPM COA 4.73373
137 3SJK LYS PRO VAL LEU ARG THR ALA 4.73684
138 4QVB F42 4.7619
139 3HGM ATP 4.7619
140 1Q19 APC 4.77137
141 4FK7 P34 4.80349
142 6C1S EFV 4.84037
143 1AJ8 COA 4.85175
144 2Z49 AMG 4.86111
145 2Z48 A2G 4.86111
146 1QD1 FON 4.92308
147 4WHZ 3NL 4.93506
148 3VY6 BGC BGC 4.96454
149 3PE2 E1B 5.04451
150 5W4W 9WG 5.13595
151 4KBA 1QM 5.13595
152 2YKL NLD 5.18868
153 3S6X SIA GAL BGC 5.23077
154 3ZOD HQE 5.2356
155 3ZOD FMN 5.2356
156 1U6R ADP 5.26316
157 1VJY 460 5.28053
158 6BYF CIT 5.29412
159 4WKB TDI 5.32787
160 4G31 0WH 5.35117
161 1PN4 HDC 5.35714
162 6EOF ADP 5.36398
163 3L8W XAN 5.40541
164 5DQ8 FLF 5.41667
165 3B6R ADP 5.51181
166 3CBC DBS 5.55556
167 3CF6 SP1 5.6196
168 3PP0 03Q 5.6213
169 2RIF AMP 5.67376
170 3E9I XAH 5.67951
171 4Z87 GDP 5.71429
172 3JQ3 ADP 5.7377
173 5X8G S0N 5.7732
174 4ONA UW1 5.78512
175 1IXE COA 5.83554
176 2OUA AES 5.85106
177 1KQB FMN 5.99078
178 4MOB ADP 6.0241
179 4MOB COA 6.0241
180 4AFH L0B 6.08696
181 4IEN GDP 6.13497
182 4IEN COA 6.13497
183 4PYW ACE THR THR ALA ILE NH2 6.18812
184 1U1F 183 6.25
185 5ECP ATP 6.27803
186 5ECP JAA 6.27803
187 5ECP MET 6.27803
188 1KGI T4A 6.29921
189 2VDF OCT 6.32411
190 6CC0 EWM 6.32911
191 1PJS SAH 6.34573
192 5UR1 YY9 6.43087
193 2F1K NAP 6.45161
194 1XK9 P34 6.51163
195 3P7N FMN 6.58915
196 2XVD AS6 6.62252
197 3BXF 13P 6.66667
198 3BXF FBP 6.66667
199 1PA9 CSN 6.69014
200 4GAH 0ET 6.69856
201 5HPZ 68G 6.70391
202 4RUS NAG 6.72269
203 4RUS NDG 6.72269
204 1QPG MAP 6.74699
205 1N07 FMN 6.74847
206 3PVW QRX 6.75676
207 3B82 NAD 6.76329
208 1RM6 FAD 6.8323
209 5MJA 7O3 6.88525
210 5AYT L6Y 6.91824
211 5YJS SAL 6.92308
212 4R2M ANP 6.96203
213 2X2M X2M 7.00637
214 3G08 FEE 7.07071
215 1LO8 4CA 7.0922
216 1FRW GTP 7.2165
217 1WPY BTN 7.23404
218 2DXU BT5 7.23404
219 5D48 L96 7.23684
220 5ODY 9SK 7.24638
221 4Z3X 4KX 7.26257
222 4Z3X MTE 7.26257
223 4OXI GAP 7.29167
224 1V8B NAD 7.30689
225 1KZN CBN 7.31707
226 1I8T FAD 7.35695
227 5OCG 9R5 7.40741
228 5Z46 8XL 7.44337
229 2GC0 PAN 7.44681
230 2BYS LOB 7.48899
231 1SQL GUN 7.53425
232 3P2H NOO 7.9602
233 6CZI 38E 8.03571
234 6FA4 D1W 8.09249
235 6EK3 OUL 8.1448
236 4CQE CQE 8.27338
237 3G5D 1N1 8.39161
238 2G30 ALA ALA PHE 8.52713
239 4XIZ LPP 8.57143
240 4ZAD 4LU 8.577
241 1LNX URI 8.64198
242 6DA9 FMN 8.98204
243 4CNG SAH 9.01961
244 4L50 D8X 9.02256
245 5O3Q CMP 9.16667
246 5LVP ATP 9.32476
247 5BVE 4VG 9.41828
248 3LF0 ATP 9.64912
249 1BC5 ACE ASN TRP GLU THR PHE 9.66543
250 4D57 ARG AMP 9.77312
251 4DS0 A2G GAL NAG FUC 9.81595
252 5L83 ASP TRP GLU ILE VAL 9.82143
253 2ART LPA AMP 9.92366
254 2BVE PH5 10.084
255 2J9D ADP 10.084
256 2J9D AMP 10.084
257 3EM0 CHD 10.1449
258 5FLJ QUE 10.2151
259 5A89 ADP 10.2564
260 5A89 FMN 10.2564
261 3JU6 ARG 10.2703
262 3JU6 ANP 10.2703
263 1PVC ILE SER GLU VAL 10.2941
264 1WN3 HXC 10.2941
265 5LYH 7B8 10.3627
266 5DYO FLU 10.3774
267 4CQK PIO 10.6383
268 5TQZ GLC 10.6667
269 1GT4 UNA 10.6918
270 4CO3 ATP 10.7143
271 3ESS 18N 10.8696
272 1JJE BYS 11.2613
273 4RGQ 13P 11.6848
274 4TW7 37K 11.7188
275 5LXT GTP 11.8881
276 2V1O COA 11.9205
277 2TPI ILE VAL 12.069
278 1SW0 PGA 12.5
279 4R38 RBF 12.8571
280 6GWR FEW 13.3333
281 3V1Y NAD 13.3531
282 5IOR FAD 14.2241
283 5IOR DUS 14.2241
284 5IOR RBF 14.2241
285 6BSL EVV 14.8515
286 2GU8 796 15
287 2WEI VGG 15.331
288 4X9X OLA 15.7191
289 6C8X BVR 16.1616
290 4X6F 3XU 16.1905
291 6GQM F8H 16.4634
292 4FG8 ATP 17.1429
293 5F6U 5VK 20.3822
294 5YRG BGC GLC 21.1268
295 5YRJ BGC GLC 21.1268
296 4PO2 ASN ARG LEU LEU LEU THR GLY 21.2766
297 4ONT SIA GAL BGC 21.7054
298 3PA8 621 22.8346
299 6GG9 FMN 24.6914
300 4K55 H6P 25
301 5L9O GOP 26.4925
302 3H0L ADP 27.6596
303 2YNE NHW 29.4271
304 2YNE YNE 29.4271
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