Receptor
PDB id Resolution Class Description Source Keywords
6HDX 2.2 Å EC: 6.2.1.- CRYSTAL STRUCTURE OF 2-HYDROXYISOBUTYRYL-COA LIGASE (HCL) IN POSTADENYLATION STATE IN COMPLEX WITH R3-HIB-AMP AQUINCOLA TERTIARICARBONIS LIGASE 2-HYDROXYISOBUTYRATE COA
Ref.: STRUCTURES OF 2-HYDROXYISOBUTYRIC ACID-COA LIGASE R DETERMINANTS OF SUBSTRATE SPECIFICITY AND DESCRIBE MULTI-CONFORMATIONAL CATALYTIC CYCLE. J.MOL.BIOL. V. 431 2747 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HIU A:502;
Valid;
none;
submit data
104.105 C4 H8 O3 C[C@H...
8LH A:501;
Valid;
none;
submit data
433.31 C14 H20 N5 O9 P C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6HE2 2.3 Å EC: 6.2.1.- CRYSTAL STRUCTURE OF AN OPEN CONFORMATION OF 2-HYDROXYISOBUT LIGASE (HCL) IN COMPLEX WITH 2-HIB-AMP AND COA AQUINCOLA TERTIARICARBONIS LIGASE 2-HYDROXYISOBUTYRATE COA
Ref.: STRUCTURES OF 2-HYDROXYISOBUTYRIC ACID-COA LIGASE R DETERMINANTS OF SUBSTRATE SPECIFICITY AND DESCRIBE MULTI-CONFORMATIONAL CATALYTIC CYCLE. J.MOL.BIOL. V. 431 2747 2019
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 6HDW - 8LE C14 H20 N5 O9 P CC(C)(C(=O....
2 6HDY - 3HL C4 H8 O3 C[C@@H](CC....
3 6HDX - 8LH C14 H20 N5 O9 P C[C@H](CO)....
4 6HE0 - 8LE C14 H20 N5 O9 P CC(C)(C(=O....
5 6HE2 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 6HDW - 8LE C14 H20 N5 O9 P CC(C)(C(=O....
2 6HDY - 3HL C4 H8 O3 C[C@@H](CC....
3 6HDX - 8LH C14 H20 N5 O9 P C[C@H](CO)....
4 6HE0 - 8LE C14 H20 N5 O9 P CC(C)(C(=O....
5 6HE2 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 6HDW - 8LE C14 H20 N5 O9 P CC(C)(C(=O....
2 6HDY - 3HL C4 H8 O3 C[C@@H](CC....
3 6HDX - 8LH C14 H20 N5 O9 P C[C@H](CO)....
4 6HE0 - 8LE C14 H20 N5 O9 P CC(C)(C(=O....
5 6HE2 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HIU; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 HUI 1 1
2 HIU 1 1
3 DGY 0.47619 0.652174
Ligand no: 2; Ligand: 8LH; Similar ligands found: 369
No: Ligand ECFP6 Tc MDL keys Tc
1 8LH 1 1
2 5AL 0.873418 0.972603
3 SRP 0.807229 0.946667
4 8QN 0.8 0.972603
5 KG4 0.7875 0.933333
6 CA0 0.775 0.933333
7 PAJ 0.770115 0.948052
8 8LQ 0.767442 0.972973
9 4AD 0.75 0.909091
10 AMO 0.75 0.921053
11 8LE 0.741176 0.934211
12 ME8 0.736264 0.9
13 PTJ 0.736264 0.935065
14 A2D 0.734177 0.906667
15 LAD 0.725275 0.898734
16 NB8 0.717391 0.886076
17 BA3 0.716049 0.906667
18 FA5 0.712766 0.921053
19 YAP 0.712766 0.909091
20 M33 0.710843 0.92
21 AP5 0.707317 0.906667
22 B4P 0.707317 0.906667
23 ADP 0.707317 0.906667
24 DLL 0.703297 0.945946
25 TXA 0.698925 0.946667
26 AT4 0.698795 0.871795
27 AN2 0.698795 0.894737
28 AMP 0.696203 0.905405
29 A 0.696203 0.905405
30 PRX 0.694118 0.907895
31 ABM 0.691358 0.906667
32 45A 0.691358 0.906667
33 ADX 0.690476 0.819277
34 50T 0.682353 0.87013
35 ATP 0.682353 0.906667
36 ACP 0.682353 0.883117
37 HEJ 0.682353 0.906667
38 OOB 0.681319 0.945946
39 5FA 0.674419 0.906667
40 AQP 0.674419 0.906667
41 APR 0.674419 0.932432
42 AR6 0.674419 0.932432
43 DAL AMP 0.67033 0.945946
44 AD9 0.666667 0.883117
45 00A 0.666667 0.897436
46 AGS 0.666667 0.860759
47 SAP 0.666667 0.860759
48 AHX 0.666667 0.886076
49 YLP 0.663366 0.878049
50 1ZZ 0.663158 0.9
51 9ZD 0.663043 0.922078
52 9ZA 0.663043 0.922078
53 3UK 0.659574 0.933333
54 AP2 0.654762 0.871795
55 A12 0.654762 0.871795
56 PR8 0.652632 0.8875
57 WAQ 0.652632 0.897436
58 B5V 0.652632 0.921053
59 ANP 0.651685 0.883117
60 ACQ 0.651685 0.883117
61 SRA 0.646341 0.858974
62 YLB 0.644231 0.901235
63 YLC 0.644231 0.9
64 B5Y 0.642857 0.934211
65 B5M 0.642857 0.934211
66 OAD 0.642105 0.959459
67 ATF 0.637363 0.871795
68 TYM 0.634615 0.921053
69 GAP 0.633333 0.933333
70 9SN 0.632653 0.886076
71 AU1 0.632184 0.883117
72 6YZ 0.630435 0.883117
73 4UV 0.63 0.909091
74 3OD 0.628866 0.959459
75 5SV 0.62766 0.8625
76 9X8 0.625 0.909091
77 HQG 0.623656 0.92
78 A1R 0.621053 0.873418
79 ADP MG 0.62069 0.905405
80 SON 0.62069 0.921053
81 AYB 0.62037 0.890244
82 APC 0.617977 0.871795
83 4UU 0.617647 0.909091
84 A22 0.617021 0.894737
85 TAT 0.615385 0.871795
86 T99 0.615385 0.871795
87 FYA 0.612245 0.87013
88 YLA 0.611111 0.855422
89 RBY 0.611111 0.896104
90 ADV 0.611111 0.896104
91 OZV 0.610526 0.906667
92 25A 0.610526 0.906667
93 4UW 0.609524 0.898734
94 A3R 0.604167 0.873418
95 ADQ 0.604167 0.933333
96 XAH 0.60396 0.853659
97 GA7 0.601942 0.921053
98 48N 0.6 0.910256
99 ATP MG 0.593407 0.905405
100 APC MG 0.593407 0.881579
101 ADP PO3 0.593407 0.905405
102 LAQ 0.590476 0.853659
103 A5A 0.585106 0.821429
104 YLY 0.582609 0.890244
105 DQV 0.580952 0.92
106 BIS 0.58 0.85
107 LMS 0.576471 0.797619
108 MYR AMP 0.574257 0.876543
109 25L 0.574257 0.894737
110 IOT 0.572727 0.845238
111 AFH 0.571429 0.875
112 AP0 0.568807 0.8625
113 ADP ALF 0.568421 0.8375
114 ALF ADP 0.568421 0.8375
115 TYR AMP 0.567308 0.884615
116 MAP 0.56701 0.860759
117 TSB 0.56701 0.811765
118 NAI 0.564815 0.873418
119 TXD 0.564815 0.873418
120 ADP VO4 0.5625 0.894737
121 VO4 ADP 0.5625 0.894737
122 G3A 0.561905 0.8625
123 TXE 0.559633 0.873418
124 OMR 0.559633 0.888889
125 54H 0.556701 0.802326
126 VMS 0.556701 0.802326
127 G5P 0.556604 0.8625
128 ARG AMP 0.556604 0.843373
129 5AS 0.555556 0.793103
130 N0B 0.554622 0.855422
131 TAD 0.551402 0.851852
132 GTA 0.551402 0.853659
133 NXX 0.550459 0.921053
134 DND 0.550459 0.921053
135 NAX 0.550459 0.841463
136 6V0 0.550459 0.8625
137 SSA 0.546392 0.793103
138 AOC 0.545455 0.789474
139 ADN 0.544304 0.810811
140 RAB 0.544304 0.810811
141 XYA 0.544304 0.810811
142 F2R 0.54386 0.855422
143 5CD 0.54321 0.773333
144 M24 0.542373 0.864198
145 52H 0.540816 0.793103
146 LSS 0.54 0.795455
147 A A 0.539216 0.881579
148 COD 0.53913 0.847059
149 G5A 0.536842 0.793103
150 UP5 0.536364 0.884615
151 53H 0.535354 0.793103
152 5CA 0.535354 0.793103
153 CNA 0.535088 0.896104
154 BT5 0.534483 0.823529
155 JB6 0.533981 0.85
156 2A5 0.531915 0.858974
157 5N5 0.530864 0.786667
158 80F 0.529915 0.833333
159 ADP BMA 0.529412 0.907895
160 LEU LMS 0.529412 0.786517
161 7MD 0.527778 0.876543
162 4TC 0.526786 0.8625
163 UPA 0.526786 0.897436
164 T5A 0.526316 0.833333
165 A4D 0.52439 0.786667
166 EP4 0.52381 0.769231
167 AMP DBH 0.523364 0.858974
168 NAQ 0.520661 0.886076
169 NVA LMS 0.519608 0.786517
170 AHZ 0.518182 0.853659
171 AF3 ADP 3PG 0.517857 0.851852
172 M2T 0.517647 0.75
173 DTA 0.517647 0.75641
174 3DH 0.517241 0.766234
175 A3D 0.516949 0.933333
176 LPA AMP 0.513514 0.831325
177 7MC 0.513274 0.878049
178 139 0.513043 0.864198
179 ADJ 0.513043 0.821429
180 NAD 0.512821 0.92
181 MTA 0.511628 0.789474
182 A3P 0.51087 0.905405
183 ATR 0.510417 0.88
184 PAP 0.510417 0.893333
185 DSZ 0.509804 0.793103
186 NSS 0.509804 0.772727
187 A4P 0.508772 0.813953
188 7D5 0.505747 0.844156
189 5X8 0.505263 0.779221
190 H1Q 0.505263 0.868421
191 8X1 0.504951 0.766667
192 9K8 0.504762 0.747253
193 ATP A A A 0.504673 0.893333
194 ATP A 0.504673 0.893333
195 6RE 0.5 0.731707
196 SMM 0.5 0.741176
197 NAE 0.5 0.934211
198 7D3 0.5 0.846154
199 EAD 0.496 0.864198
200 KAA 0.495238 0.766667
201 GSU 0.495238 0.793103
202 P5A 0.495238 0.758242
203 A2R 0.49505 0.92
204 PPS 0.494949 0.797619
205 EEM 0.494949 0.746988
206 6AD 0.494949 0.851852
207 SA8 0.494845 0.765432
208 7D4 0.494737 0.846154
209 ITT 0.494737 0.855263
210 A2P 0.494624 0.891892
211 3AM 0.494382 0.891892
212 ARU 0.490385 0.807229
213 SFG 0.489583 0.766234
214 J7C 0.48913 0.740741
215 BTX 0.487395 0.811765
216 AMP NAD 0.487395 0.92
217 AR6 AR6 0.486486 0.906667
218 YSA 0.486239 0.772727
219 SAM 0.484848 0.746988
220 FB0 0.484615 0.818182
221 6MZ 0.483871 0.893333
222 S4M 0.483871 0.701149
223 DZD 0.483333 0.851852
224 5AD 0.481481 0.739726
225 P1H 0.48062 0.865854
226 ZID 0.48 0.907895
227 MAO 0.478723 0.77381
228 8PZ 0.477064 0.772727
229 NAJ PZO 0.47541 0.839506
230 SAI 0.474747 0.75
231 JSQ 0.474747 0.860759
232 HFD 0.474747 0.860759
233 SAH 0.474747 0.759494
234 A3T 0.474227 0.837838
235 IMO 0.473118 0.866667
236 A3N 0.473118 0.75641
237 ZAS 0.472527 0.7375
238 NA7 0.471698 0.871795
239 GEK 0.471154 0.753086
240 S7M 0.470588 0.72619
241 6IA 0.47 0.851852
242 V3L 0.47 0.932432
243 NDE 0.469231 0.896104
244 A7D 0.46875 0.769231
245 A3S 0.46875 0.802632
246 GJV 0.468085 0.722892
247 J4G 0.46729 0.909091
248 2AM 0.466667 0.88
249 A5D 0.464646 0.75641
250 A3G 0.462366 0.792208
251 NEC 0.462366 0.763158
252 DSH 0.462366 0.719512
253 2SA 0.460784 0.896104
254 NAJ PYZ 0.460317 0.8
255 B1U 0.459459 0.731183
256 AVV 0.457143 0.839506
257 3AT 0.455446 0.881579
258 FNK 0.453237 0.797753
259 WSA 0.452991 0.781609
260 0UM 0.45283 0.777778
261 NO7 0.451923 0.871795
262 OVE 0.451613 0.846154
263 U A 0.451613 0.873418
264 7C5 0.451327 0.810127
265 NDC 0.451128 0.8625
266 G A A A 0.45082 0.8625
267 0WD 0.45082 0.8625
268 4TA 0.45082 0.821429
269 SXZ 0.449541 0.768293
270 MHZ 0.44898 0.732558
271 PGS 0.44898 0.804878
272 62X 0.448598 0.72093
273 KOY 0.448276 0.818182
274 AV2 0.446602 0.833333
275 NZQ 0.446281 0.851852
276 2VA 0.444444 0.815789
277 FDA 0.444444 0.804598
278 K15 0.444444 0.738095
279 DAT 0.444444 0.822785
280 4YB 0.443478 0.775281
281 NJP 0.442623 0.884615
282 ODP 0.442623 0.851852
283 Y3J 0.44186 0.697368
284 DTP 0.441176 0.822785
285 6FA 0.441176 0.833333
286 649 0.440678 0.73913
287 C2R 0.43956 0.868421
288 AMZ 0.43956 0.855263
289 A G 0.439024 0.85
290 NDP 0.438017 0.8625
291 8Q2 0.436975 0.747253
292 AAT 0.436893 0.702381
293 NVA 2AD 0.435644 0.797468
294 U A G G 0.435484 0.85
295 FAD 0.434783 0.843373
296 SFD 0.434783 0.729167
297 FAS 0.434783 0.843373
298 TXP 0.434426 0.8625
299 GGZ 0.433962 0.77381
300 LQJ 0.433628 0.906667
301 71V 0.43299 0.82716
302 AIR 0.431818 0.84
303 N5O 0.431579 0.75641
304 SO8 0.431373 0.828947
305 6C6 0.431373 0.825
306 A A A 0.431193 0.87013
307 NPW 0.42623 0.831325
308 DCA 0.425197 0.837209
309 ETB 0.425197 0.847059
310 7D7 0.423529 0.736842
311 N5A 0.42268 0.730769
312 62F 0.422535 0.853659
313 N6P 0.422018 0.853333
314 Z5A 0.419847 0.793103
315 KB1 0.419643 0.714286
316 FAY 0.41958 0.853659
317 P5F 0.418919 0.816092
318 KH3 0.418803 0.75
319 COA 0.418605 0.837209
320 0T1 0.418605 0.837209
321 PO4 PO4 A A A A PO4 0.418182 0.866667
322 A6D 0.418182 0.697674
323 VRT 0.417476 0.807692
324 D5M 0.416667 0.820513
325 RFL 0.416667 0.813953
326 7RP 0.416667 0.864865
327 DA 0.416667 0.820513
328 6K6 0.416667 0.893333
329 9JJ 0.414966 0.831325
330 NIA 0.414894 0.771084
331 KGP 0.414815 0.742268
332 YZS 0.414815 0.742268
333 3NZ 0.414414 0.797468
334 FCX 0.413534 0.829545
335 F2N 0.413333 0.786517
336 LCV 0.413043 0.752577
337 SO5 0.413043 0.752577
338 FAI 0.412371 0.855263
339 AAM 0.412371 0.905405
340 OZP 0.411765 0.743902
341 7DD 0.41 0.893333
342 APU 0.409836 0.884615
343 A U 0.409836 0.884615
344 AMX 0.409091 0.847059
345 CAO 0.409091 0.808989
346 30N 0.409091 0.765957
347 COS 0.409091 0.818182
348 D3Y 0.407407 0.782051
349 SLU 0.40625 0.764045
350 SCO 0.406015 0.858824
351 NA0 0.406015 0.921053
352 CMX 0.406015 0.858824
353 3HC 0.405797 0.827586
354 V1N 0.405172 0.906667
355 XNP 0.404762 0.819277
356 MCD 0.404412 0.83908
357 S8M 0.40367 0.731707
358 FAM 0.402985 0.818182
359 ACO 0.402985 0.808989
360 NAP 0.401515 0.907895
361 CO6 0.40146 0.818182
362 FA9 0.401316 0.833333
363 RGT 0.4 0.896104
364 YXS 0.4 0.742268
365 HAX 0.4 0.818182
366 DDS 0.4 0.797468
367 YXR 0.4 0.742268
368 26A 0.4 0.75641
369 2CP 0.4 0.829545
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6HE2; Ligand: COA; 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: 6he2.bio1) has 51 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6HE2; Ligand: 8LE; 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: 6he2.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6HE2; Ligand: COA; 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: 6he2.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6HE2; Ligand: AMP; 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: 6he2.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 6HE2; Ligand: AMP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 6he2.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 6HE2; Ligand: 8LE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 6he2.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
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