Receptor
PDB id Resolution Class Description Source Keywords
5ZRR 1.34 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF PET-DEGRADING CUTINASE CUT190 S176A/S22 MUTANT IN MONOETHYL SUCCINATE BOUND STATE SACCHAROMONOSPORA VIRIDIS POLYESTERASE ALPHA/BETA-HYDROLASE FOLD PROTEIN ENGINEERINGTHERMOSTABILITY HYDROLASE
Ref.: STRUCTURAL DYNAMICS OF THE PET-DEGRADING CUTINASE-L ENZYME FROM SACCHAROMONOSPORA VIRIDIS AHK190 IN SUBSTRATE-BOUND STATES ELUCIDATES THE CA2+-DRIVEN C CYCLE. BIOCHEMISTRY V. 57 5289 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:402;
A:404;
A:403;
A:405;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
65.409 Zn [Zn+2...
GOL A:406;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:407;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
9J3 A:401;
 Valid;
 none;
 submit data
146.141 C6 H10 O4 CCOC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5ZRR 1.34 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF PET-DEGRADING CUTINASE CUT190 S176A/S22 MUTANT IN MONOETHYL SUCCINATE BOUND STATE SACCHAROMONOSPORA VIRIDIS POLYESTERASE ALPHA/BETA-HYDROLASE FOLD PROTEIN ENGINEERINGTHERMOSTABILITY HYDROLASE
Ref.: STRUCTURAL DYNAMICS OF THE PET-DEGRADING CUTINASE-L ENZYME FROM SACCHAROMONOSPORA VIRIDIS AHK190 IN SUBSTRATE-BOUND STATES ELUCIDATES THE CA2+-DRIVEN C CYCLE. BIOCHEMISTRY V. 57 5289 2018
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 5ZRR - 9J3 C6 H10 O4 CCOC(=O)CC....
2 5ZRS - 9J6 C8 H14 O4 CCOC(=O)CC....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 families.
1 6AID - 9YL C5 H10 O3 CCOC(=O)[C....
2 5ZRR - 9J3 C6 H10 O4 CCOC(=O)CC....
3 5ZRS - 9J6 C8 H14 O4 CCOC(=O)CC....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6AID - 9YL C5 H10 O3 CCOC(=O)[C....
2 6THT - CIT C6 H8 O7 C(C(=O)O)C....
3 5XH2 - NPO C6 H5 N O3 c1cc(ccc1[....
4 5XH3 - 856 C11 H12 O5 COC(=O)c1c....
5 5ZRR - 9J3 C6 H10 O4 CCOC(=O)CC....
6 5ZRS - 9J6 C8 H14 O4 CCOC(=O)CC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 9J3; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 9J3 1 1
2 9J6 0.580645 0.916667
3 SIN 0.416667 0.608696
Similar Ligands (3D)
Ligand no: 1; Ligand: 9J3; Similar ligands found: 339
No: Ligand Similarity coefficient
1 GLU 0.9653
2 OKG 0.9619
3 AKG 0.9616
4 GLY GLY 0.9611
5 AG2 0.9525
6 DZA 0.9499
7 GLN 0.9469
8 AEF 0.9460
9 2IT 0.9448
10 GGL 0.9448
11 DGL 0.9444
12 IXW 0.9433
13 ONL 0.9428
14 MUC 0.9422
15 4FA 0.9420
16 9ON 0.9415
17 2HG 0.9415
18 MHN 0.9409
19 S2G 0.9403
20 KQY 0.9402
21 N6C 0.9386
22 SKJ 0.9380
23 HIS 0.9373
24 ACA 0.9372
25 ORN 0.9372
26 URQ 0.9370
27 X1R 0.9365
28 OGA 0.9351
29 GUA 0.9349
30 HPN 0.9340
31 LTL 0.9324
32 URO 0.9303
33 16D 0.9294
34 GLL 0.9293
35 1SA 0.9281
36 NLE 0.9267
37 7UC 0.9262
38 G3H 0.9261
39 PGH 0.9247
40 URP 0.9246
41 XUL 0.9242
42 TLA 0.9236
43 13P 0.9229
44 EHM 0.9225
45 49F 0.9224
46 MHO 0.9213
47 DGN 0.9213
48 MLT 0.9203
49 6NA 0.9199
50 9X6 0.9197
51 ROR 0.9191
52 RBL 0.9190
53 MEQ 0.9188
54 MTL 0.9185
55 DHI 0.9184
56 KMH 0.9181
57 MEV 0.9180
58 0VT 0.9177
59 RB5 0.9177
60 G3P 0.9174
61 TIH 0.9172
62 HSO 0.9170
63 4HP 0.9170
64 HZP 0.9159
65 2FT 0.9157
66 OCT 0.9152
67 HGA 0.9152
68 GJZ 0.9147
69 3PG 0.9146
70 1GP 0.9146
71 TAR 0.9145
72 ASP 0.9140
73 ILE 0.9131
74 KDG 0.9131
75 2AS 0.9127
76 AEG 0.9123
77 XYL 0.9121
78 98J 0.9120
79 XIZ 0.9117
80 XLS 0.9116
81 MRY 0.9116
82 LYS 0.9115
83 E4P 0.9111
84 5FX 0.9111
85 SHV 0.9111
86 DLY 0.9109
87 8EW 0.9108
88 7BC 0.9105
89 DAL DAL 0.9105
90 PSJ 0.9103
91 0L1 0.9103
92 SOR 0.9099
93 QDK 0.9098
94 QY9 0.9097
95 MD0 0.9094
96 SD4 0.9094
97 5XB 0.9088
98 Q9Z 0.9087
99 2PG 0.9087
100 GP9 0.9083
101 MET 0.9074
102 PEL 0.9071
103 6JN 0.9068
104 AMH 0.9067
105 LNO 0.9065
106 BNF 0.9063
107 LFC 0.9058
108 SSB 0.9055
109 PAH 0.9054
110 HCI 0.9054
111 DIR 0.9052
112 ALA ALA 0.9051
113 F9P 0.9050
114 PG0 0.9048
115 DMV 0.9047
116 R9M 0.9046
117 129 0.9046
118 4MV 0.9045
119 3OM 0.9045
120 GLO 0.9045
121 BHH 0.9044
122 AT3 0.9043
123 PEA 0.9042
124 HTX 0.9035
125 FK8 0.9034
126 268 0.9034
127 SRT 0.9033
128 SYM 0.9033
129 3HG 0.9033
130 5XA 0.9031
131 LEU 0.9031
132 LMR 0.9029
133 K6H 0.9026
134 SKG 0.9025
135 TZL 0.9022
136 HDA 0.9021
137 GOJ 0.9021
138 FEH 0.9020
139 ASN 0.9018
140 OOG 0.9018
141 HPV 0.9015
142 VAH 0.9013
143 ONH 0.9013
144 FOM 0.9013
145 PZI 0.9012
146 HG3 0.9008
147 DAV 0.9006
148 OAA 0.9006
149 AOS 0.9004
150 7OD 0.9001
151 MXN 0.9000
152 SEP 0.8998
153 CFI 0.8997
154 8GL 0.8995
155 AHN 0.8993
156 FUM 0.8991
157 M6W 0.8990
158 Q07 0.8987
159 MAE 0.8987
160 HYA 0.8986
161 2CO 0.8986
162 HYP 0.8985
163 OSE 0.8984
164 SPV 0.8984
165 650 0.8983
166 MAH 0.8982
167 IZC 0.8980
168 PRA 0.8978
169 THE 0.8977
170 AL0 0.8977
171 PAC 0.8976
172 8SZ 0.8976
173 DTL 0.8975
174 KMT 0.8974
175 1CO 0.8974
176 CRN 0.8973
177 ENW 0.8971
178 PO6 0.8971
179 RNS 0.8967
180 FUD 0.8967
181 UN1 0.8960
182 4SD 0.8959
183 HMS 0.8959
184 J0Z 0.8956
185 ZBT 0.8955
186 RB0 0.8954
187 GRO 0.8950
188 SME 0.8949
189 6LW 0.8949
190 258 0.8948
191 G2H 0.8947
192 011 0.8944
193 LPK 0.8940
194 7C3 0.8938
195 ITN 0.8934
196 CUW 0.8933
197 7WG 0.8933
198 NWH 0.8933
199 CCE 0.8932
200 9RW 0.8932
201 OEG 0.8928
202 COI 0.8927
203 GLY ALA 0.8927
204 DPF 0.8923
205 DAS 0.8920
206 HL5 0.8920
207 7A8 0.8920
208 SMN 0.8911
209 FOC 0.8911
210 IP8 0.8909
211 X1S 0.8909
212 3LR 0.8906
213 TEO 0.8906
214 3HP 0.8904
215 LYN 0.8903
216 I38 0.8903
217 PEP 0.8902
218 KTA 0.8900
219 OEM 0.8898
220 BHL 0.8896
221 4LR 0.8892
222 GPJ 0.8891
223 8OZ 0.8889
224 XSP 0.8886
225 DPN 0.8885
226 RUJ 0.8885
227 HIC 0.8883
228 1SP 0.8883
229 AJ3 0.8882
230 AHB 0.8879
231 HBU 0.8878
232 CS2 0.8875
233 PGA 0.8874
234 FBJ 0.8872
235 HHI 0.8871
236 GPF 0.8867
237 152 0.8867
238 LER 0.8867
239 DHS 0.8867
240 P22 0.8867
241 SDD 0.8867
242 ACH 0.8865
243 MED 0.8864
244 6FZ 0.8862
245 4TB 0.8862
246 R2P 0.8862
247 CXP 0.8860
248 TAG 0.8856
249 2EH 0.8854
250 3S5 0.8851
251 RSO 0.8849
252 I4B 0.8848
253 MPJ 0.8847
254 41K 0.8847
255 AFS 0.8846
256 K6V 0.8843
257 LUQ 0.8843
258 KDF 0.8842
259 IOM 0.8842
260 KPL 0.8841
261 3OL 0.8841
262 11C 0.8840
263 MSE 0.8840
264 RAT 0.8838
265 1H1 0.8837
266 GCO 0.8830
267 9SE 0.8826
268 NLP 0.8826
269 PAF 0.8820
270 RMN 0.8815
271 B3U 0.8815
272 HF2 0.8814
273 DYT 0.8809
274 OHJ 0.8798
275 O8Y 0.8797
276 TRC 0.8795
277 HE4 0.8795
278 HX2 0.8794
279 N4B 0.8789
280 I2M 0.8787
281 1DV 0.8783
282 54D 0.8778
283 B3M 0.8777
284 TPO 0.8774
285 VKC 0.8773
286 3SL 0.8766
287 PJL 0.8765
288 271 0.8764
289 P7Y 0.8763
290 RNT 0.8757
291 263 0.8757
292 PPR 0.8754
293 PMF 0.8753
294 NMG 0.8751
295 2D8 0.8750
296 SHF 0.8741
297 DII 0.8740
298 SAF 0.8737
299 B40 0.8735
300 FA1 0.8735
301 GLY CYS 0.8733
302 NTU 0.8733
303 DOR 0.8733
304 G8M 0.8728
305 CLT 0.8728
306 VAL 0.8723
307 OHP 0.8722
308 8K2 0.8721
309 GLR 0.8720
310 NXA 0.8719
311 7N0 0.8719
312 CMS 0.8712
313 BHL BHL 0.8695
314 XYH 0.8694
315 ORO 0.8694
316 SHI 0.8691
317 H95 0.8687
318 DCL 0.8684
319 M1T 0.8683
320 23W 0.8681
321 SNE 0.8677
322 3BU 0.8676
323 IHG 0.8667
324 HE2 0.8663
325 ENV 0.8662
326 GZ3 0.8656
327 FIX 0.8653
328 HP6 0.8651
329 H76 0.8643
330 1SH 0.8638
331 PEQ 0.8627
332 S2P 0.8625
333 K7M 0.8624
334 LY0 0.8606
335 PG3 0.8603
336 3PP 0.8588
337 JZ7 0.8566
338 MF3 0.8537
339 3QM 0.8526
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5ZRR; Ligand: 9J3; 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: 5zrr.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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