Receptor
PDB id Resolution Class Description Source Keywords
6DXS 1.65 Å EC: 4.2.1.83 CRYSTAL STRUCTURE OF THE LIGJ HYDRATASE E284Q MUTANT SUBSTRA WITH (3Z)-2-KETO-4-CARBOXY-3-HEXENEDIOATE SPHINGOBIUM SP. SYK-6 HYDRATASE AMIDOHYDROLASE LYASE LYASE-LYASE INHIBITOR COMP
Ref.: STRUCTURE AND REACTION MECHANISM OF THE LIGJ HYDRAT ENZYME CRITICAL FOR THE BACTERIAL DEGRADATION OF LI THE PROTOCATECHUATE 4,5-CLEAVAGE PATHWAY. BIOCHEMISTRY V. 57 5841 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HJ7 C:402;
B:402;
D:402;
A:402;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
202.118 C7 H6 O7 C(/C(...
ZN B:401;
A:401;
C:401;
D:401;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6DXS 1.65 Å EC: 4.2.1.83 CRYSTAL STRUCTURE OF THE LIGJ HYDRATASE E284Q MUTANT SUBSTRA WITH (3Z)-2-KETO-4-CARBOXY-3-HEXENEDIOATE SPHINGOBIUM SP. SYK-6 HYDRATASE AMIDOHYDROLASE LYASE LYASE-LYASE INHIBITOR COMP
Ref.: STRUCTURE AND REACTION MECHANISM OF THE LIGJ HYDRAT ENZYME CRITICAL FOR THE BACTERIAL DEGRADATION OF LI THE PROTOCATECHUATE 4,5-CLEAVAGE PATHWAY. BIOCHEMISTRY V. 57 5841 2018
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6DXQ - 7QD C7 H8 O8 C(C(=O)C(=....
2 6DXS - HJ7 C7 H6 O7 C(/C(=C/C(....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6DXQ - 7QD C7 H8 O8 C(C(=O)C(=....
2 6DXS - HJ7 C7 H6 O7 C(/C(=C/C(....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6DXQ - 7QD C7 H8 O8 C(C(=O)C(=....
2 6DXS - HJ7 C7 H6 O7 C(/C(=C/C(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: HJ7; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 HJ7 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: HJ7; Similar ligands found: 431
No: Ligand Similarity coefficient
1 NLG 0.9435
2 7QD 0.9430
3 NQM 0.9397
4 P8D 0.9208
5 ICT 0.9203
6 HCA 0.9196
7 4BL 0.9194
8 CSN 0.9151
9 4I8 0.9126
10 NLQ 0.9126
11 6KT 0.9112
12 FLC 0.9108
13 TRC 0.9104
14 K4V 0.9104
15 3ZB 0.9094
16 363 0.9083
17 AQK 0.9077
18 4BY 0.9073
19 CIT 0.9058
20 MZM 0.9049
21 EKN 0.9046
22 UNJ 0.9045
23 GO2 0.9039
24 Y3L 0.9037
25 AZM 0.9036
26 GLY LEU 0.9035
27 AVO 0.9030
28 RA7 0.9029
29 ALA DGL 0.9025
30 8NX 0.9022
31 1AL 0.9016
32 8NB 0.9008
33 A7H 0.9006
34 5GT 0.9002
35 7UZ 0.8995
36 AVI 0.8994
37 T2D 0.8989
38 7O4 0.8983
39 PUE 0.8983
40 OW7 0.8981
41 N4E 0.8981
42 15N 0.8978
43 G14 0.8975
44 RD4 0.8971
45 JBZ 0.8967
46 PDC 0.8965
47 IOP 0.8957
48 ALA LEU 0.8956
49 3VX 0.8955
50 NAG 0.8952
51 QIV 0.8950
52 9ZE 0.8943
53 P80 0.8942
54 3R4 0.8942
55 E1T 0.8940
56 4XF 0.8937
57 EV2 0.8935
58 N1E 0.8934
59 SKF 0.8932
60 428 0.8932
61 HCT 0.8929
62 AMR 0.8927
63 1F1 0.8927
64 GLY ASP 0.8926
65 LEL 0.8925
66 ODK 0.8925
67 DG2 0.8923
68 2HC 0.8921
69 N91 0.8920
70 657 0.8918
71 SNO 0.8917
72 BIK 0.8913
73 PPY 0.8911
74 G88 0.8909
75 M5H 0.8908
76 KYA 0.8907
77 0NX 0.8906
78 0JD 0.8905
79 SSC 0.8904
80 1A7 0.8899
81 492 0.8899
82 2FX 0.8898
83 VM1 0.8897
84 ZZA 0.8897
85 J6W 0.8893
86 SLS 0.8893
87 XQB 0.8892
88 S0E 0.8889
89 JB8 0.8888
90 94W 0.8888
91 4NS 0.8886
92 344 0.8884
93 TCR 0.8883
94 EUE 0.8882
95 DNF 0.8880
96 CWJ 0.8878
97 2O8 0.8877
98 2QC 0.8877
99 CS2 0.8875
100 1FE 0.8875
101 RNO 0.8875
102 I2E 0.8874
103 6R8 0.8873
104 BZJ 0.8873
105 U7E 0.8872
106 JAW 0.8868
107 549 0.8866
108 SRO 0.8863
109 2GQ 0.8863
110 4AV 0.8862
111 A5E 0.8858
112 DRG 0.8854
113 CFA 0.8853
114 JDN 0.8852
115 78Y 0.8851
116 ST2 0.8850
117 3VQ 0.8849
118 TMG 0.8847
119 5F5 0.8844
120 12T 0.8842
121 DY8 0.8842
122 795 0.8840
123 TYL 0.8839
124 3QV 0.8837
125 MSR 0.8833
126 JCZ 0.8832
127 P9E 0.8831
128 61M 0.8827
129 3MB 0.8827
130 ING 0.8825
131 0HN 0.8825
132 BQ2 0.8825
133 JP2 0.8823
134 MS9 0.8823
135 0UL 0.8822
136 4LW 0.8820
137 6FB 0.8820
138 MAJ 0.8819
139 9NB 0.8818
140 AVA 0.8816
141 0HO 0.8815
142 6NI 0.8815
143 6NT 0.8815
144 C82 0.8813
145 BVA 0.8811
146 3VS 0.8810
147 IFG 0.8810
148 2B4 0.8810
149 TRP 0.8809
150 5OO 0.8807
151 2D2 0.8806
152 CH9 0.8805
153 BK9 0.8803
154 BRR 0.8801
155 V1T 0.8801
156 ONR 0.8800
157 DZA 0.8797
158 ZEC 0.8796
159 463 0.8795
160 XDK 0.8795
161 QUS 0.8794
162 TSR 0.8794
163 LL1 0.8793
164 HC4 0.8793
165 L22 0.8792
166 4MB 0.8791
167 PD2 0.8789
168 5LD 0.8787
169 GCO 0.8787
170 8WO 0.8786
171 7UC 0.8784
172 AJG 0.8781
173 CDT 0.8781
174 5TY 0.8780
175 CPZ 0.8779
176 2BX 0.8779
177 X0U 0.8779
178 NDG 0.8779
179 CK2 0.8778
180 INF 0.8777
181 HX4 0.8777
182 FDR 0.8776
183 GVY 0.8774
184 2ZM 0.8774
185 PNP 0.8774
186 MD6 0.8772
187 KMY 0.8770
188 IAC 0.8769
189 3A9 0.8768
190 OQC 0.8766
191 D2G 0.8765
192 CKA 0.8763
193 K80 0.8761
194 8G0 0.8760
195 4NP 0.8759
196 ESX 0.8758
197 R20 0.8757
198 D3G 0.8757
199 NIG 0.8754
200 N2I 0.8753
201 LFQ 0.8753
202 DXG 0.8753
203 X1R 0.8753
204 K97 0.8751
205 1L5 0.8751
206 5NI 0.8751
207 F4K 0.8750
208 PSJ 0.8749
209 FIX 0.8749
210 ENO 0.8748
211 ESP 0.8747
212 2HU 0.8746
213 K82 0.8745
214 60L 0.8745
215 GJP 0.8742
216 PRL 0.8741
217 5SP 0.8741
218 5RP 0.8741
219 ANF 0.8740
220 6FG 0.8739
221 A7N 0.8738
222 ABI 0.8738
223 OKM 0.8737
224 M78 0.8736
225 833 0.8736
226 RES 0.8735
227 HRM 0.8734
228 AJ1 0.8733
229 2C0 0.8733
230 DJN 0.8733
231 36M 0.8732
232 3TC 0.8732
233 SNU 0.8731
234 0FA 0.8731
235 4WK 0.8730
236 68A 0.8730
237 IOS 0.8730
238 9BF 0.8730
239 XCG 0.8729
240 5TZ 0.8727
241 4RU 0.8727
242 XI7 0.8727
243 IWT 0.8726
244 30G 0.8726
245 EWG 0.8725
246 TT4 0.8725
247 BZ2 0.8725
248 GTC 0.8724
249 0LO 0.8724
250 BGU 0.8723
251 FCD 0.8721
252 FWB 0.8721
253 3NY 0.8720
254 DEW 0.8720
255 27B 0.8720
256 YZM 0.8719
257 ODO 0.8718
258 3XR 0.8717
259 P93 0.8717
260 GF4 0.8713
261 1HN 0.8713
262 DMA 0.8712
263 C53 0.8712
264 88L 0.8712
265 LGT 0.8711
266 5DL 0.8711
267 5XW 0.8709
268 TYR 0.8709
269 L1T 0.8707
270 HIS 0.8706
271 TZF 0.8706
272 HDH 0.8705
273 THA 0.8705
274 KDG 0.8705
275 YZ9 0.8705
276 5DS 0.8704
277 PH3 0.8704
278 K48 0.8703
279 TNX 0.8703
280 RKV 0.8703
281 AOT 0.8702
282 ICB 0.8698
283 5F8 0.8698
284 8ZE 0.8692
285 4TU 0.8691
286 NOK 0.8691
287 HQJ 0.8691
288 HA5 0.8689
289 M5B 0.8688
290 4NB 0.8687
291 VFG 0.8687
292 AN3 0.8686
293 C2Y 0.8684
294 BL0 0.8683
295 SBK 0.8683
296 7FF 0.8682
297 NGA 0.8682
298 9R5 0.8682
299 E3X 0.8681
300 J9N 0.8681
301 S3P 0.8681
302 DED 0.8680
303 D1G 0.8678
304 X48 0.8678
305 IQ5 0.8677
306 KJU 0.8676
307 P7Y 0.8676
308 92P 0.8675
309 TXW 0.8675
310 5XC 0.8672
311 JAH 0.8672
312 X6W 0.8669
313 GLR 0.8667
314 9UL 0.8666
315 97T 0.8666
316 ZON 0.8666
317 36Y 0.8663
318 F4E 0.8661
319 DTR 0.8660
320 OTR 0.8658
321 2PV 0.8657
322 M5E 0.8656
323 3GV 0.8656
324 ZYQ 0.8656
325 B3U 0.8656
326 49P 0.8655
327 M4E 0.8653
328 A5H 0.8652
329 PNZ 0.8652
330 PH2 0.8652
331 9FL 0.8650
332 IPE 0.8649
333 DNA 0.8648
334 HNT 0.8647
335 8HC 0.8647
336 P81 0.8643
337 BPY 0.8642
338 3W8 0.8641
339 BP7 0.8641
340 2F6 0.8640
341 L5V 0.8640
342 0FK 0.8639
343 HPP 0.8638
344 GDL 0.8637
345 2O6 0.8635
346 X6P 0.8635
347 SOR 0.8635
348 QBP 0.8634
349 E4P 0.8631
350 6C9 0.8630
351 5LA 0.8629
352 FHC 0.8627
353 3MF 0.8627
354 PJW 0.8626
355 REL 0.8625
356 B5D 0.8625
357 6TZ 0.8625
358 OW4 0.8624
359 TWO 0.8624
360 3AE 0.8623
361 DDU 0.8622
362 DHC 0.8622
363 EN1 0.8621
364 6MW 0.8620
365 ANN 0.8618
366 LTT 0.8617
367 3SU 0.8617
368 A6P 0.8615
369 LTN 0.8613
370 92G 0.8611
371 J9Q 0.8609
372 F52 0.8608
373 ASF 0.8607
374 GAE 0.8606
375 7MX 0.8605
376 ALE 0.8604
377 86L 0.8604
378 0BP 0.8603
379 BB4 0.8603
380 ES2 0.8602
381 7VP 0.8598
382 6ZX 0.8596
383 0F3 0.8594
384 S7A 0.8594
385 VC3 0.8588
386 F40 0.8588
387 II4 0.8587
388 9FE 0.8586
389 E79 0.8582
390 YPN 0.8582
391 GNL 0.8580
392 3VW 0.8580
393 4AU 0.8580
394 KTW 0.8580
395 FUD 0.8576
396 AH8 0.8575
397 PO6 0.8574
398 4V2 0.8572
399 KW8 0.8571
400 6C5 0.8570
401 DXK 0.8570
402 XIZ 0.8569
403 ZZU 0.8569
404 5VL 0.8567
405 OVM 0.8566
406 EVF 0.8566
407 80G 0.8563
408 K7H 0.8561
409 W81 0.8561
410 2PK 0.8560
411 M6P 0.8559
412 Q71 0.8558
413 PQZ 0.8557
414 YE7 0.8557
415 4KL 0.8555
416 DEZ 0.8552
417 N2M 0.8551
418 6FZ 0.8550
419 EGV 0.8548
420 RSV 0.8548
421 P4F 0.8547
422 JYB 0.8546
423 FBF 0.8544
424 5WZ 0.8539
425 2K8 0.8538
426 B1J 0.8537
427 6C8 0.8536
428 DUR 0.8533
429 B41 0.8520
430 3Y7 0.8517
431 QQQ 0.8511
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6DXS; Ligand: HJ7; 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: 6dxs.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6DXS; Ligand: HJ7; 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: 6dxs.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6DXS; Ligand: HJ7; 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: 6dxs.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6DXS; Ligand: HJ7; 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: 6dxs.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
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