Receptor
PDB id Resolution Class Description Source Keywords
3HKA 1.9 Å EC: 5.-.-.- CRYSTAL STRUCTURE OF URONATE ISOMERASE FROM BACILLUS HALODURANS COMPLEXED WITH ZINC AND D-FRUCTURONATE BACILLUS HALODURANS C-125 URONATE ISOMERASE D-FRUCTURONATE MECHANISM OF THE REACTION
Ref.: THE MECHANISM OF THE REACTION CATALYZED BY URONATE ISOMERASE ILLUSTRATES HOW AN ISOMERASE MAY HAVE EVOLVED FROM A HYDROLASE WITHIN THE AMIDOHYDROLASE SUPERFAMILY. BIOCHEMISTRY V. 48 8879 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:431;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
CO3 A:429;
B:429;
B:430;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
60.009 C O3 C(=O)...
FIX A:428;
B:428;
C:428;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
192.124 C6 H8 O7 C(=O)...
ZN A:430;
B:431;
C:429;
C:430;
 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
3HKA 1.9 Å EC: 5.-.-.- CRYSTAL STRUCTURE OF URONATE ISOMERASE FROM BACILLUS HALODURANS COMPLEXED WITH ZINC AND D-FRUCTURONATE BACILLUS HALODURANS C-125 URONATE ISOMERASE D-FRUCTURONATE MECHANISM OF THE REACTION
Ref.: THE MECHANISM OF THE REACTION CATALYZED BY URONATE ISOMERASE ILLUSTRATES HOW AN ISOMERASE MAY HAVE EVOLVED FROM A HYDROLASE WITHIN THE AMIDOHYDROLASE SUPERFAMILY. BIOCHEMISTRY V. 48 8879 2009
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 3HK9 - REL C6 H10 O7 C(=O)[C@@H....
2 3HK8 - HDL C5 H9 N O7 [C@@H]([C@....
3 3HK7 - RAT C5 H8 O7 C([C@@H](C....
4 3HKA - FIX C6 H8 O7 C(=O)C(=O)....
5 3HK5 - RAT C5 H8 O7 C([C@@H](C....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 3HK9 - REL C6 H10 O7 C(=O)[C@@H....
2 3HK8 - HDL C5 H9 N O7 [C@@H]([C@....
3 3HK7 - RAT C5 H8 O7 C([C@@H](C....
4 3HKA - FIX C6 H8 O7 C(=O)C(=O)....
5 3HK5 - RAT C5 H8 O7 C([C@@H](C....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 3HK9 - REL C6 H10 O7 C(=O)[C@@H....
2 3HK8 - HDL C5 H9 N O7 [C@@H]([C@....
3 3HK7 - RAT C5 H8 O7 C([C@@H](C....
4 3HKA - FIX C6 H8 O7 C(=O)C(=O)....
5 3HK5 - RAT C5 H8 O7 C([C@@H](C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FIX; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 FIX 1 1
2 RAT 0.56 0.941176
3 GAE 0.444444 0.941176
4 LGT 0.444444 0.941176
5 REL 0.411765 1
Similar Ligands (3D)
Ligand no: 1; Ligand: FIX; Similar ligands found: 413
No: Ligand Similarity coefficient
1 CS2 0.9808
2 MTL 0.9572
3 GCO 0.9543
4 SOR 0.9534
5 LFC 0.9501
6 XYH 0.9490
7 GLO 0.9482
8 FUD 0.9459
9 SOL 0.9440
10 KDG 0.9360
11 FRU 0.9249
12 HIS 0.9236
13 PPY 0.9229
14 3MF 0.9228
15 GLU 0.9226
16 FOC 0.9211
17 CUW 0.9169
18 TYR 0.9167
19 PDC 0.9164
20 3YP 0.9152
21 A3M 0.9145
22 DNF 0.9120
23 HMS 0.9118
24 DPN 0.9117
25 M5E 0.9116
26 61M 0.9116
27 PHE 0.9097
28 HHH 0.9084
29 SMN 0.9082
30 173 0.9081
31 AOS 0.9074
32 HQJ 0.9072
33 HDL 0.9072
34 2ZM 0.9071
35 NFA 0.9069
36 3A9 0.9068
37 E1P 0.9067
38 NVU 0.9067
39 ALE 0.9065
40 ONR 0.9060
41 6NT 0.9042
42 DHI 0.9040
43 AKG 0.9036
44 3BU 0.9035
45 PD2 0.9032
46 TAG 0.9032
47 AL0 0.9027
48 KMH 0.9019
49 SYM 0.9017
50 R20 0.9016
51 9FE 0.9016
52 GLN 0.9014
53 9ON 0.9006
54 4VY 0.9002
55 5XB 0.9000
56 9RW 0.8992
57 BCU 0.8992
58 HDH 0.8989
59 0F9 0.8988
60 0HN 0.8988
61 1F1 0.8987
62 S2G 0.8980
63 0HO 0.8977
64 SDD 0.8974
65 3NY 0.8969
66 DAL DAL 0.8969
67 PFL 0.8969
68 XRX 0.8968
69 2LY 0.8965
70 N2I 0.8964
71 269 0.8964
72 091 0.8960
73 9R5 0.8956
74 R2P 0.8956
75 5NI 0.8956
76 OW7 0.8953
77 5XC 0.8953
78 C2Y 0.8951
79 RNT 0.8946
80 7UC 0.8940
81 LLH 0.8938
82 F0J 0.8938
83 41K 0.8937
84 NAG 0.8937
85 TSS 0.8937
86 UN1 0.8936
87 8SZ 0.8935
88 M74 0.8934
89 DEW 0.8934
90 DZA 0.8933
91 TT4 0.8932
92 PQK 0.8931
93 M4E 0.8931
94 LPK 0.8931
95 E4P 0.8931
96 23J 0.8930
97 ABI 0.8929
98 6NI 0.8929
99 BDP 0.8928
100 SEP 0.8922
101 5OB 0.8919
102 OW4 0.8919
103 3MB 0.8915
104 8ZE 0.8913
105 MCO 0.8912
106 PO6 0.8911
107 15N 0.8907
108 92K 0.8907
109 KJU 0.8907
110 OVM 0.8906
111 EUG 0.8905
112 GLR 0.8905
113 92P 0.8905
114 8OZ 0.8904
115 IAC 0.8903
116 2O6 0.8902
117 AMH 0.8901
118 BZ3 0.8901
119 F31 0.8901
120 4AV 0.8901
121 0LH 0.8894
122 BK9 0.8893
123 RNS 0.8892
124 9ZE 0.8890
125 HA7 0.8888
126 BQ2 0.8886
127 NCD 0.8882
128 8WQ 0.8879
129 JB8 0.8878
130 PSJ 0.8877
131 EEL 0.8876
132 EGV 0.8875
133 HA5 0.8875
134 CN0 0.8874
135 APG 0.8873
136 TAR 0.8870
137 AHN 0.8870
138 VNL 0.8864
139 2C2 0.8862
140 RJY 0.8862
141 VXX 0.8861
142 JZA 0.8858
143 SRO 0.8858
144 ICO 0.8858
145 3HG 0.8857
146 HCI 0.8855
147 2FY 0.8854
148 4TU 0.8851
149 JAW 0.8851
150 V55 0.8850
151 1VK 0.8848
152 DXG 0.8848
153 8GK 0.8847
154 94W 0.8847
155 12T 0.8847
156 GGB 0.8846
157 JDN 0.8841
158 1A7 0.8841
159 FLC 0.8840
160 CFI 0.8839
161 XUL 0.8837
162 P58 0.8835
163 CSN 0.8835
164 CIT 0.8834
165 SSC 0.8831
166 DER 0.8831
167 QBM 0.8831
168 P7Y 0.8829
169 MAH 0.8827
170 0W1 0.8827
171 PQ0 0.8827
172 TPO 0.8825
173 ENV 0.8823
174 D3G 0.8822
175 CXP 0.8819
176 MEQ 0.8818
177 LYN 0.8815
178 5RN 0.8814
179 K6H 0.8813
180 7BC 0.8813
181 GLC 0.8813
182 FK8 0.8812
183 8G0 0.8808
184 URO 0.8808
185 DA4 0.8807
186 SLS 0.8807
187 SHA 0.8807
188 K7M 0.8806
189 SAF 0.8804
190 XLS 0.8802
191 0JD 0.8801
192 S7A 0.8801
193 A7H 0.8800
194 LX1 0.8800
195 CWJ 0.8800
196 Q9Z 0.8793
197 I3A 0.8792
198 8WO 0.8788
199 0FK 0.8785
200 NF3 0.8785
201 CCB 0.8785
202 XX3 0.8784
203 QBS 0.8784
204 MAJ 0.8783
205 2UZ 0.8781
206 5WZ 0.8778
207 5GU 0.8777
208 40F 0.8776
209 268 0.8776
210 M5H 0.8773
211 RES 0.8773
212 NGO 0.8770
213 LT2 0.8768
214 2BG 0.8766
215 1X4 0.8766
216 M6Z 0.8765
217 ASO 0.8765
218 BHO 0.8763
219 SOE 0.8762
220 NOJ 0.8760
221 DE5 0.8759
222 URC 0.8759
223 7VS 0.8759
224 2CG 0.8759
225 ONH 0.8759
226 4ME 0.8758
227 5RO 0.8758
228 Q03 0.8757
229 XDE 0.8756
230 GCU 0.8755
231 MS9 0.8750
232 HJ7 0.8749
233 Z13 0.8746
234 5FX 0.8742
235 MXN 0.8741
236 OVP 0.8740
237 XI7 0.8740
238 9UL 0.8739
239 NIZ 0.8739
240 HGA 0.8738
241 F12 0.8738
242 0W8 0.8738
243 7ME 0.8737
244 2CZ 0.8736
245 36M 0.8735
246 RMN 0.8735
247 EQW 0.8734
248 OIA 0.8734
249 CFA 0.8734
250 9YT 0.8733
251 KW8 0.8733
252 0A9 0.8732
253 NGW 0.8732
254 NGT 0.8732
255 PRO GLY 0.8731
256 ONL 0.8731
257 4A5 0.8728
258 3QM 0.8728
259 1H1 0.8727
260 PCS 0.8727
261 XEN 0.8726
262 RD4 0.8724
263 OA3 0.8723
264 GTQ 0.8720
265 8NX 0.8720
266 DEZ 0.8719
267 PBN 0.8719
268 BNF 0.8719
269 4HM 0.8718
270 MWP 0.8717
271 AEF 0.8717
272 HYA 0.8717
273 ODO 0.8716
274 7OD 0.8716
275 ITW 0.8715
276 R9Y 0.8714
277 EYK 0.8714
278 5FN 0.8713
279 E79 0.8711
280 NFM 0.8710
281 Q02 0.8709
282 JXW 0.8708
283 6R8 0.8708
284 IFL 0.8707
285 DIE 0.8706
286 BZQ 0.8703
287 LY0 0.8702
288 TSR 0.8701
289 1U6 0.8700
290 54G 0.8699
291 W81 0.8699
292 DA3 0.8696
293 MNP 0.8696
294 3DM 0.8695
295 7MW 0.8695
296 EHM 0.8695
297 3R6 0.8694
298 INE 0.8692
299 7MX 0.8689
300 9GB 0.8687
301 86L 0.8687
302 TX4 0.8685
303 FOM 0.8684
304 5DL 0.8683
305 QDK 0.8682
306 TOH 0.8679
307 PRF 0.8675
308 PH2 0.8674
309 RVE 0.8672
310 M0W 0.8672
311 MQB 0.8672
312 LNO 0.8672
313 GVM 0.8670
314 GOJ 0.8670
315 NDG 0.8668
316 2ZQ 0.8668
317 463 0.8667
318 5LD 0.8667
319 H4E 0.8666
320 RBL 0.8665
321 FF3 0.8665
322 HWD 0.8665
323 HL5 0.8662
324 2A9 0.8661
325 G2F 0.8660
326 YTX 0.8660
327 ARP 0.8659
328 GCB 0.8657
329 PBA 0.8656
330 TXW 0.8656
331 APS 0.8653
332 9J3 0.8653
333 H7Y 0.8652
334 0OL 0.8652
335 DIU 0.8650
336 AT3 0.8650
337 EF9 0.8650
338 M45 0.8649
339 ALA ALA 0.8649
340 GNL 0.8648
341 NSG 0.8648
342 ES2 0.8648
343 O45 0.8647
344 B62 0.8647
345 2HU 0.8647
346 DOB 0.8646
347 650 0.8644
348 6VD 0.8643
349 1QP 0.8642
350 EPR 0.8642
351 ICT 0.8638
352 MR1 0.8637
353 5NE 0.8637
354 3GZ 0.8636
355 OOG 0.8633
356 MES 0.8630
357 BHU 0.8625
358 67X 0.8615
359 MZM 0.8614
360 MEV 0.8613
361 EVA 0.8613
362 DEE 0.8613
363 RQD 0.8609
364 3TC 0.8609
365 NOY 0.8609
366 PJL 0.8608
367 IPB 0.8607
368 LTT 0.8607
369 IOS 0.8606
370 RM1 0.8603
371 OTD 0.8601
372 M1H 0.8601
373 1P8 0.8601
374 LZ2 0.8600
375 XXG 0.8598
376 6M4 0.8597
377 D8Q 0.8596
378 MB1 0.8596
379 ZON 0.8595
380 NPA 0.8593
381 AH8 0.8588
382 EDR 0.8587
383 E1T 0.8586
384 AFS 0.8585
385 5SP 0.8582
386 GC2 0.8581
387 JYT 0.8581
388 GV9 0.8578
389 DIR 0.8577
390 MO8 0.8576
391 GLY LEU 0.8572
392 TWO 0.8571
393 LUQ 0.8570
394 2HC 0.8569
395 CTL 0.8567
396 LGC 0.8561
397 0GZ 0.8559
398 ATX 0.8552
399 LKA 0.8549
400 44V 0.8548
401 4Z4 0.8547
402 NGA 0.8545
403 HLZ 0.8544
404 30G 0.8539
405 C9E 0.8539
406 DJN 0.8534
407 A5P 0.8532
408 SX1 0.8529
409 3LR 0.8529
410 M3Q 0.8527
411 2F6 0.8523
412 G5V 0.8521
413 D5X 0.8518
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3HKA; Ligand: FIX; 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: 3hka.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3HKA; Ligand: FIX; 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: 3hka.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3HKA; Ligand: FIX; 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: 3hka.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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