Receptor
PDB id Resolution Class Description Source Keywords
5V8P 2.5 Å EC: 3.4.24.69 SMALL MOLECULE INHIBITOR ABS-143 BOUND TO THE BOTULINUM NEUR SEROTYPE A LIGHT CHAIN CLOSTRIDIUM BOTULINUM METALLOPROTEASE DRUG DESIGN HYDROLASE-HYDROLASE INHIBITOR
Ref.: SMALL MOLECULE METALLOPROTEASE INHIBITOR WITH IN VI VIVO AND IN VIVO EFFICACY AGAINST BOTULINUM NEUROTO SEROTYPE A. TOXICON V. 137 36 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:501;
B:502;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
90G B:501;
A:502;
 Valid;
Valid;
 none;
none;
 Ki = 10.2 uM
267.735 C11 H10 Cl N3 O S c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3C88 1.6 Å EC: 3.4.24.69 CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF BOTULINUM NEURO SEROTYPE A WITH INHIBITORY PEPTIDE RRGC CLOSTRIDIUM BOTULINUM BOTULINUM NEUROTOXIN TYPE A CATALYTIC DOMAIN ENDOPEPTIDASEWARFARE AGENT PROTEASE SECRETED HYDROLASE-HYDROLASE INHICOMPLEX
Ref.: STRUCTURE- AND SUBSTRATE-BASED INHIBITOR DESIGN FOR CLOSTRIDIUM BOTULINUM NEUROTOXIN SEROTYPE A J.BIOL.CHEM. V. 283 18883 2008
Members (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3DDB ic50 = 94.9 uM ARG ARG ALA THR LYS MET NH2 n/a n/a
2 2G7Q - AHL C6 H15 N5 O2 [H]/N=C(N)....
3 5V8U - 90M C12 H12 F N3 O S Cc1c(n[nH]....
4 3QJ0 Ki = 6.3 uM QI3 C17 H16 Cl2 N2 O5 S c1cc(ccc1O....
5 3NF3 Ki = 638.1 nM ARG ARG PHE AIB ALA MET LEU ALA n/a n/a
6 3QIZ Ki = 6.1 uM QI2 C24 H32 F2 N2 O3 Cc1cc(ccc1....
7 6XCF - UZP C16 H22 Cl2 N2 O3 CCCCCNC(=O....
8 6XCE - UZM C14 H18 Cl2 N2 O3 S c1cc(c(cc1....
9 2IMB - AHL C6 H15 N5 O2 [H]/N=C(N)....
10 5V8P Ki = 10.2 uM 90G C11 H10 Cl N3 O S c1cc(ccc1c....
11 2ILP ic50 = 15 uM GB5 C9 H8 Cl N O2 c1cc(ccc1C....
12 3DS9 - 01W ARG TRP THR DAB MET LEU GLY n/a n/a
13 5V8R - 90J C11 H10 F N3 O S c1cc(ccc1c....
14 3C8B Ki = 786 nM ARG ARG GLY ILE NH2 n/a n/a
15 3C89 Ki = 845 nM ARG ARG GLY MET NH2 n/a n/a
16 3C8A Ki = 660 nM ARG ARG GLY LEU NH2 n/a n/a
17 3QIY Ki = 4.6 uM QI1 C18 H20 Cl2 N2 O2 c1cc(ccc1C....
18 3C88 Ki = 157 nM ARG ARG GLY CYS NH2 n/a n/a
19 2IMA Ki = 300 nM GB4 C9 H7 Cl2 N O2 c1cc(c(cc1....
20 3BOO Ki = 1.9 uM ACE CSO ARG ALA THR LYS MET LEU n/a n/a
21 4HEV Ki = 460 nM AXM C12 H19 N O2 C1C2CC3CC1....
22 3DDA ic50 = 132.9 uM GLN ARG ALA THR LYS MET NH2 n/a n/a
70% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3DDB ic50 = 94.9 uM ARG ARG ALA THR LYS MET NH2 n/a n/a
2 2G7Q - AHL C6 H15 N5 O2 [H]/N=C(N)....
3 5V8U - 90M C12 H12 F N3 O S Cc1c(n[nH]....
4 3QJ0 Ki = 6.3 uM QI3 C17 H16 Cl2 N2 O5 S c1cc(ccc1O....
5 3NF3 Ki = 638.1 nM ARG ARG PHE AIB ALA MET LEU ALA n/a n/a
6 3QIZ Ki = 6.1 uM QI2 C24 H32 F2 N2 O3 Cc1cc(ccc1....
7 6XCF - UZP C16 H22 Cl2 N2 O3 CCCCCNC(=O....
8 6XCE - UZM C14 H18 Cl2 N2 O3 S c1cc(c(cc1....
9 2IMB - AHL C6 H15 N5 O2 [H]/N=C(N)....
10 5V8P Ki = 10.2 uM 90G C11 H10 Cl N3 O S c1cc(ccc1c....
11 2ILP ic50 = 15 uM GB5 C9 H8 Cl N O2 c1cc(ccc1C....
12 3DS9 - 01W ARG TRP THR DAB MET LEU GLY n/a n/a
13 5V8R - 90J C11 H10 F N3 O S c1cc(ccc1c....
14 3C8B Ki = 786 nM ARG ARG GLY ILE NH2 n/a n/a
15 3C89 Ki = 845 nM ARG ARG GLY MET NH2 n/a n/a
16 3C8A Ki = 660 nM ARG ARG GLY LEU NH2 n/a n/a
17 3QIY Ki = 4.6 uM QI1 C18 H20 Cl2 N2 O2 c1cc(ccc1C....
18 3C88 Ki = 157 nM ARG ARG GLY CYS NH2 n/a n/a
19 2IMA Ki = 300 nM GB4 C9 H7 Cl2 N O2 c1cc(c(cc1....
20 3BOO Ki = 1.9 uM ACE CSO ARG ALA THR LYS MET LEU n/a n/a
21 4HEV Ki = 460 nM AXM C12 H19 N O2 C1C2CC3CC1....
22 3DDA ic50 = 132.9 uM GLN ARG ALA THR LYS MET NH2 n/a n/a
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3DDB ic50 = 94.9 uM ARG ARG ALA THR LYS MET NH2 n/a n/a
2 2G7Q - AHL C6 H15 N5 O2 [H]/N=C(N)....
3 5V8U - 90M C12 H12 F N3 O S Cc1c(n[nH]....
4 3QJ0 Ki = 6.3 uM QI3 C17 H16 Cl2 N2 O5 S c1cc(ccc1O....
5 3NF3 Ki = 638.1 nM ARG ARG PHE AIB ALA MET LEU ALA n/a n/a
6 3QIZ Ki = 6.1 uM QI2 C24 H32 F2 N2 O3 Cc1cc(ccc1....
7 6XCF - UZP C16 H22 Cl2 N2 O3 CCCCCNC(=O....
8 6XCE - UZM C14 H18 Cl2 N2 O3 S c1cc(c(cc1....
9 2IMB - AHL C6 H15 N5 O2 [H]/N=C(N)....
10 5V8P Ki = 10.2 uM 90G C11 H10 Cl N3 O S c1cc(ccc1c....
11 2ILP ic50 = 15 uM GB5 C9 H8 Cl N O2 c1cc(ccc1C....
12 3DS9 - 01W ARG TRP THR DAB MET LEU GLY n/a n/a
13 5V8R - 90J C11 H10 F N3 O S c1cc(ccc1c....
14 3C8B Ki = 786 nM ARG ARG GLY ILE NH2 n/a n/a
15 3C89 Ki = 845 nM ARG ARG GLY MET NH2 n/a n/a
16 3C8A Ki = 660 nM ARG ARG GLY LEU NH2 n/a n/a
17 3QIY Ki = 4.6 uM QI1 C18 H20 Cl2 N2 O2 c1cc(ccc1C....
18 3C88 Ki = 157 nM ARG ARG GLY CYS NH2 n/a n/a
19 2IMA Ki = 300 nM GB4 C9 H7 Cl2 N O2 c1cc(c(cc1....
20 3BOO Ki = 1.9 uM ACE CSO ARG ALA THR LYS MET LEU n/a n/a
21 4HEV Ki = 460 nM AXM C12 H19 N O2 C1C2CC3CC1....
22 3DDA ic50 = 132.9 uM GLN ARG ALA THR LYS MET NH2 n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 90G; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 90G 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 90G; Similar ligands found: 310
No: Ligand Similarity coefficient
1 HDI 0.9501
2 ZTW 0.9464
3 D26 0.9440
4 1Q1 0.9414
5 7KE 0.9399
6 D25 0.9399
7 397 0.9390
8 L02 0.9353
9 0K7 0.9340
10 A9B 0.9333
11 1HP 0.9319
12 CIU 0.9283
13 P7V 0.9249
14 1Q2 0.9202
15 8CC 0.9198
16 5OR 0.9193
17 RF2 0.9191
18 EES 0.9187
19 S1D 0.9179
20 JSX 0.9174
21 S45 0.9153
22 5ZM 0.9151
23 U4J 0.9141
24 UN3 0.9138
25 90M 0.9114
26 A6W 0.9111
27 PIQ 0.9102
28 WA1 0.9100
29 7EH 0.9100
30 0MB 0.9100
31 BSU 0.9099
32 1XS 0.9094
33 KWV 0.9091
34 5H6 0.9091
35 0DF 0.9090
36 20N 0.9088
37 120 0.9088
38 5TT 0.9082
39 KLE 0.9078
40 N9M 0.9064
41 IPJ 0.9063
42 G2V 0.9063
43 SJR 0.9062
44 NVS 0.9061
45 6H2 0.9059
46 124 0.9056
47 KWD 0.9047
48 L1T 0.9043
49 TFX 0.9041
50 BC5 0.9038
51 BVS 0.9036
52 272 0.9034
53 D64 0.9033
54 GJG 0.9031
55 PQM 0.9022
56 3VQ 0.9021
57 SZ5 0.9021
58 YE6 0.9013
59 801 0.9009
60 4DE 0.9009
61 J84 0.8996
62 AD6 0.8990
63 JMG 0.8989
64 27K 0.8989
65 G14 0.8989
66 U55 0.8988
67 AJ1 0.8988
68 DBE 0.8988
69 HH6 0.8986
70 BMZ 0.8985
71 JF5 0.8984
72 7G2 0.8978
73 TEF 0.8977
74 NIF 0.8974
75 Q8G 0.8967
76 TVZ 0.8965
77 0UL 0.8964
78 3F4 0.8963
79 7EL 0.8960
80 121 0.8960
81 2OX 0.8959
82 28A 0.8957
83 613 0.8956
84 25F 0.8955
85 FCW 0.8950
86 M4N 0.8949
87 6XR 0.8949
88 22M 0.8946
89 CR4 0.8946
90 OLU 0.8942
91 KU1 0.8942
92 RGK 0.8940
93 MKN 0.8940
94 LIG 0.8939
95 SNJ 0.8932
96 47X 0.8928
97 0LO 0.8927
98 39R 0.8926
99 122 0.8924
100 B1J 0.8924
101 1SF 0.8923
102 D1G 0.8921
103 5FL 0.8921
104 7FU 0.8921
105 23M 0.8919
106 DFL 0.8918
107 ZZA 0.8916
108 5TO 0.8911
109 4FF 0.8910
110 IQW 0.8909
111 A9E 0.8907
112 Q4G 0.8906
113 RSV 0.8905
114 5F8 0.8903
115 WDW 0.8902
116 JVD 0.8897
117 TVC 0.8897
118 Q92 0.8892
119 J1K 0.8891
120 K48 0.8890
121 HHB 0.8888
122 NK5 0.8888
123 LZ4 0.8887
124 Z3R 0.8887
125 L03 0.8885
126 108 0.8884
127 N5B 0.8883
128 8YH 0.8880
129 4AU 0.8880
130 KW7 0.8878
131 XI7 0.8878
132 245 0.8878
133 5B2 0.8877
134 ODK 0.8877
135 5C1 0.8875
136 CT0 0.8873
137 Q0K 0.8871
138 A98 0.8870
139 H75 0.8868
140 6FG 0.8867
141 IQQ 0.8866
142 JL7 0.8866
143 3CX 0.8865
144 205 0.8864
145 BP5 0.8864
146 JP8 0.8859
147 4NR 0.8857
148 AZB 0.8852
149 A05 0.8850
150 08C 0.8849
151 15Q 0.8842
152 91F 0.8841
153 3C5 0.8841
154 MMJ 0.8840
155 REG 0.8840
156 ESJ 0.8836
157 6C8 0.8834
158 LFQ 0.8834
159 AP6 0.8829
160 6C5 0.8826
161 PZX 0.8821
162 3SU 0.8818
163 F40 0.8816
164 4CN 0.8812
165 UMP 0.8810
166 MT6 0.8810
167 FCD 0.8809
168 6JM 0.8809
169 1V4 0.8809
170 1FE 0.8809
171 P4T 0.8808
172 5E5 0.8807
173 0NJ 0.8807
174 LC1 0.8805
175 HAU 0.8800
176 JON 0.8800
177 1V3 0.8800
178 FHV 0.8799
179 GEN 0.8798
180 BXS 0.8797
181 6QT 0.8797
182 802 0.8796
183 C4E 0.8794
184 HPX 0.8792
185 6C9 0.8791
186 MR5 0.8790
187 0XR 0.8787
188 4UM 0.8780
189 MI2 0.8780
190 A73 0.8778
191 4AJ 0.8778
192 MQR 0.8776
193 28B 0.8773
194 AJG 0.8773
195 1EB 0.8769
196 NKI 0.8769
197 27F 0.8768
198 5VU 0.8768
199 68B 0.8764
200 8D6 0.8764
201 833 0.8757
202 S0A 0.8757
203 4ZF 0.8753
204 P4L 0.8751
205 MBT 0.8743
206 1OT 0.8742
207 DFV 0.8741
208 BBP 0.8738
209 9JT 0.8738
210 4B8 0.8737
211 JVB 0.8737
212 0NX 0.8737
213 1V1 0.8736
214 WLH 0.8734
215 GF7 0.8734
216 ZAR 0.8731
217 S1C 0.8729
218 L2K 0.8726
219 5KN 0.8724
220 Y27 0.8723
221 C0V 0.8720
222 20D 0.8719
223 6DQ 0.8718
224 SSY 0.8716
225 BXZ 0.8715
226 A8D 0.8714
227 FMQ 0.8712
228 CUE 0.8706
229 WVV 0.8705
230 D1Y 0.8703
231 9FG 0.8701
232 0RA 0.8699
233 F36 0.8698
234 4G2 0.8696
235 72H 0.8695
236 7L4 0.8695
237 40N 0.8695
238 GUS 0.8693
239 1UZ 0.8692
240 K3T 0.8692
241 1ER 0.8690
242 6MW 0.8689
243 FT2 0.8688
244 7G0 0.8684
245 HMO 0.8684
246 AUV 0.8683
247 VFJ 0.8682
248 4UE 0.8682
249 6JO 0.8679
250 7FZ 0.8677
251 U14 0.8674
252 6C4 0.8674
253 NPX 0.8672
254 CX5 0.8670
255 9AG 0.8670
256 1FL 0.8669
257 S0B 0.8666
258 RDV 0.8665
259 47V 0.8660
260 E9L 0.8655
261 UN9 0.8655
262 68C 0.8652
263 49P 0.8651
264 A63 0.8650
265 97K 0.8650
266 2P3 0.8649
267 F5N 0.8649
268 ENY 0.8648
269 6NF 0.8648
270 LR2 0.8647
271 FC2 0.8647
272 AO 0.8647
273 0OK 0.8646
274 KP2 0.8639
275 GB5 0.8638
276 S8P 0.8635
277 4ZW 0.8632
278 7GM 0.8626
279 2D2 0.8621
280 NFZ 0.8614
281 EZL 0.8609
282 5F5 0.8607
283 EST 0.8601
284 W8L 0.8594
285 LZ5 0.8592
286 HL6 0.8592
287 P93 0.8592
288 ERZ 0.8588
289 9YD 0.8585
290 72G 0.8583
291 H2W 0.8583
292 CDJ 0.8580
293 AVX 0.8579
294 57U 0.8575
295 4P9 0.8574
296 2QU 0.8572
297 J38 0.8571
298 TCR 0.8571
299 LJ5 0.8570
300 60L 0.8568
301 SU7 0.8556
302 XZ1 0.8555
303 WCU 0.8554
304 4EU 0.8552
305 S0J 0.8552
306 103 0.8547
307 TI7 0.8529
308 HCC 0.8526
309 78Y 0.8512
310 U5P 0.8508
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3C88; Ligand: ARG ARG GLY CYS NH2; 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: 3c88.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback