Receptor
PDB id Resolution Class Description Source Keywords
5NC9 2.44 Å EC: 3.5.1.- CRYSTAL STRUCTURE OF THE POLYSACCHARIDE DEACETYLASE BC1974 F BACILLUS CEREUS IN COMPLEX WITH (2S)-2,6-DIAMINO-N-HYDROXYH BACILLUS CEREUS ATCC 14579 CE4 DOMAIN POLYSACCHARIDE DEACETYLASE PGDA BACILLUS CEREUHYDROLASE HYDROXAMATE LIGAND
Ref.: STRUCTURES OF THE PEPTIDOGLYCAN N-ACETYLGLUCOSAMINE DEACETYLASE BC1974 AND ITS COMPLEXES WITH ZINC META INHIBITORS. BIOCHEMISTRY V. 57 753 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN C:302;
B:302;
A:302;
D:302;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
65.409 Zn [Zn+2...
PGE D:303;
 Invalid;
 none;
 submit data
150.173 C6 H14 O4 C(COC...
EDO B:304;
 Invalid;
 none;
 submit data
62.068 C2 H6 O2 C(CO)...
8SZ B:301;
C:301;
A:301;
D:301;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
161.202 C6 H15 N3 O2 C(CCN...
CIT B:303;
 Invalid;
 none;
 submit data
192.124 C6 H8 O7 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5NC9 2.44 Å EC: 3.5.1.- CRYSTAL STRUCTURE OF THE POLYSACCHARIDE DEACETYLASE BC1974 F BACILLUS CEREUS IN COMPLEX WITH (2S)-2,6-DIAMINO-N-HYDROXYH BACILLUS CEREUS ATCC 14579 CE4 DOMAIN POLYSACCHARIDE DEACETYLASE PGDA BACILLUS CEREUHYDROLASE HYDROXAMATE LIGAND
Ref.: STRUCTURES OF THE PEPTIDOGLYCAN N-ACETYLGLUCOSAMINE DEACETYLASE BC1974 AND ITS COMPLEXES WITH ZINC META INHIBITORS. BIOCHEMISTRY V. 57 753 2018
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 5NC9 - 8SZ C6 H15 N3 O2 C(CCN)C[C@....
2 5NCD - AHL C6 H15 N5 O2 [H]/N=C(N)....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 5N1P Kd = 25 uM 8GK C11 H9 N O2 c1ccc2c(c1....
2 5NC9 - 8SZ C6 H15 N3 O2 C(CCN)C[C@....
3 5NCD - AHL C6 H15 N5 O2 [H]/N=C(N)....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 5N1P Kd = 25 uM 8GK C11 H9 N O2 c1ccc2c(c1....
2 5NC9 - 8SZ C6 H15 N3 O2 C(CCN)C[C@....
3 5NCD - AHL C6 H15 N5 O2 [H]/N=C(N)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 8SZ; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 8SZ 1 1
2 DLY 0.542857 0.6
3 2YJ 0.5 0.622222
4 AHL 0.5 0.822222
5 2YG 0.489362 0.622222
Similar Ligands (3D)
Ligand no: 1; Ligand: 8SZ; Similar ligands found: 289
No: Ligand Similarity coefficient
1 LYS 0.9596
2 ONH 0.9569
3 NWH 0.9495
4 6XA 0.9466
5 LYN 0.9360
6 2FM 0.9332
7 TYR 0.9326
8 O45 0.9324
9 3OL 0.9322
10 MET 0.9321
11 ORN 0.9313
12 SLZ 0.9311
13 OOG 0.9304
14 MLZ 0.9293
15 MSE 0.9278
16 HGA 0.9264
17 NLE 0.9249
18 3OM 0.9246
19 I38 0.9228
20 9ON 0.9219
21 GLN 0.9214
22 GLU 0.9206
23 P80 0.9205
24 CUW 0.9196
25 AKG 0.9194
26 OCA 0.9192
27 KDG 0.9190
28 UN1 0.9181
29 AG2 0.9173
30 7OD 0.9169
31 ONL 0.9166
32 GLY GLY GLY 0.9164
33 7XA 0.9161
34 NMH 0.9160
35 DIR 0.9160
36 650 0.9156
37 OGA 0.9153
38 OHJ 0.9151
39 SOL 0.9126
40 LPK 0.9125
41 5XA 0.9124
42 BHU 0.9119
43 1H1 0.9116
44 FUD 0.9106
45 ENV 0.9104
46 NSD 0.9101
47 GRQ 0.9095
48 SSB 0.9086
49 SOR 0.9086
50 HL5 0.9085
51 S2G 0.9079
52 Q9Z 0.9076
53 58X 0.9075
54 64Z 0.9069
55 KQY 0.9063
56 TEG 0.9062
57 MED 0.9059
58 3H2 0.9059
59 9YT 0.9045
60 HOC 0.9038
61 DGN 0.9032
62 AL0 0.9031
63 2IT 0.9031
64 M3P 0.9030
65 DGL 0.9027
66 TIH 0.9026
67 IVL 0.9025
68 BHH 0.9024
69 AE3 0.9022
70 HPN 0.9017
71 FOM 0.9016
72 TAG 0.9014
73 2HG 0.9011
74 SME 0.9010
75 HCI 0.9005
76 AJ3 0.9004
77 PJL 0.9002
78 GLO 0.8997
79 N6C 0.8992
80 DLT 0.8990
81 11C 0.8987
82 FK8 0.8984
83 MHO 0.8983
84 AEH 0.8981
85 SHV 0.8978
86 9J3 0.8976
87 ZZU 0.8976
88 DZA 0.8974
89 ZGL 0.8973
90 MPJ 0.8972
91 NF3 0.8971
92 ARG 0.8963
93 GGB 0.8963
94 011 0.8962
95 E4P 0.8961
96 PBN 0.8950
97 TYE 0.8949
98 GVA 0.8947
99 OYA 0.8943
100 FXY 0.8941
101 4TB 0.8937
102 FIX 0.8935
103 7UC 0.8934
104 OC9 0.8934
105 0L1 0.8932
106 MLY 0.8928
107 SDD 0.8927
108 0A9 0.8926
109 NTU 0.8924
110 SKJ 0.8918
111 B3M 0.8912
112 ACA 0.8909
113 AOS 0.8908
114 ILO 0.8906
115 AHN 0.8906
116 MF3 0.8905
117 H7Y 0.8904
118 CIR 0.8901
119 N4B 0.8900
120 MD0 0.8898
121 MTL 0.8889
122 SPD 0.8887
123 HIS 0.8886
124 IAR 0.8882
125 DAR 0.8882
126 SEP 0.8882
127 R5P 0.8879
128 GGL 0.8876
129 PRO GLY 0.8875
130 2ED 0.8874
131 XYH 0.8873
132 EXY 0.8870
133 3PG 0.8870
134 NPI 0.8865
135 5OY 0.8864
136 SSC 0.8863
137 GCO 0.8859
138 MEQ 0.8858
139 EGV 0.8857
140 ENW 0.8856
141 3LR 0.8855
142 LLH 0.8854
143 IXW 0.8853
144 API 0.8852
145 ROR 0.8851
146 KMH 0.8850
147 7BC 0.8843
148 DI6 0.8839
149 3BU 0.8837
150 NLP 0.8836
151 3GZ 0.8831
152 DAL DAL 0.8831
153 REL 0.8830
154 5SP 0.8829
155 XIZ 0.8828
156 PSJ 0.8823
157 MPH 0.8822
158 FF3 0.8820
159 NNH 0.8820
160 D10 0.8819
161 M1T 0.8816
162 HL4 0.8816
163 DEZ 0.8815
164 R52 0.8811
165 LUQ 0.8810
166 MHN 0.8808
167 NBB 0.8808
168 2EH 0.8807
169 HPL 0.8806
170 N9J 0.8805
171 EOL 0.8801
172 3MV 0.8799
173 XYL 0.8799
174 MEV 0.8798
175 ASP 0.8798
176 LEU 0.8791
177 RNT 0.8790
178 9J6 0.8790
179 A5P 0.8786
180 RBL 0.8782
181 492 0.8773
182 5RP 0.8773
183 DDW 0.8773
184 7C3 0.8773
185 HIC 0.8771
186 2D8 0.8769
187 X1R 0.8768
188 16D 0.8768
189 263 0.8766
190 E79 0.8763
191 K6V 0.8761
192 DHI 0.8758
193 PHE 0.8756
194 A3M 0.8756
195 RES 0.8754
196 HHI 0.8753
197 MVH 0.8752
198 M3C 0.8749
199 OSE 0.8746
200 DER 0.8743
201 DXP 0.8741
202 SMN 0.8741
203 PPT 0.8736
204 8GL 0.8735
205 SD4 0.8735
206 RNS 0.8735
207 1N5 0.8731
208 DDK 0.8730
209 PML 0.8729
210 CDT 0.8728
211 LMR 0.8727
212 9RW 0.8723
213 NLQ 0.8722
214 HPO 0.8720
215 GLY GLY 0.8718
216 OCT 0.8717
217 B3U 0.8715
218 DHH 0.8715
219 S8V 0.8713
220 3YP 0.8712
221 5XB 0.8712
222 6HN 0.8711
223 HHH 0.8709
224 HG3 0.8709
225 2OR 0.8708
226 KPC 0.8708
227 XUL 0.8706
228 4TP 0.8705
229 DHM 0.8700
230 49F 0.8694
231 QDK 0.8694
232 QUS 0.8692
233 G3H 0.8691
234 LY0 0.8690
235 HPV 0.8687
236 40F 0.8686
237 PG0 0.8686
238 3CR 0.8686
239 SYM 0.8680
240 3HG 0.8677
241 2JJ 0.8675
242 8EW 0.8675
243 5PV 0.8673
244 ALA ALA 0.8673
245 36M 0.8673
246 CS2 0.8669
247 DXG 0.8666
248 PGH 0.8665
249 MLE 0.8664
250 LX1 0.8664
251 RP3 0.8664
252 GLR 0.8663
253 2PG 0.8660
254 ILE 0.8659
255 TX4 0.8655
256 5FX 0.8652
257 9GB 0.8651
258 URO 0.8651
259 XRX 0.8650
260 HSE 0.8649
261 RB5 0.8647
262 G3P 0.8642
263 DED 0.8632
264 PMV 0.8627
265 13P 0.8624
266 COI 0.8622
267 CIT 0.8617
268 0VT 0.8611
269 0OC 0.8605
270 DPN 0.8603
271 SR1 0.8603
272 AVI 0.8602
273 Q07 0.8599
274 HCS 0.8592
275 1AE 0.8591
276 AOR 0.8587
277 TYC 0.8585
278 RAT 0.8585
279 DVQ 0.8579
280 Q06 0.8573
281 P58 0.8571
282 TPO 0.8569
283 IPO 0.8567
284 F98 0.8560
285 E8U 0.8543
286 ASN 0.8540
287 0CG 0.8533
288 HDL 0.8520
289 B09 0.8516
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5NC9; Ligand: 8SZ; 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: 5nc9.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5NC9; Ligand: 8SZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5nc9.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5NC9; Ligand: 8SZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5nc9.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5NC9; Ligand: 8SZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5nc9.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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