Receptor
PDB id Resolution Class Description Source Keywords
6HDY 2.2 Å EC: 6.2.1.- CRYSTAL STRUCTURE OF 2-HYDROXYISOBUTYRYL-COA LIGASE (HCL) IN POSTADENYLATION STATE IN COMPLEX WITH S3-HB-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
SO4 A:504;
A:505;
A:503;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
3HL A:501;
Valid;
none;
submit data
104.105 C4 H8 O3 C[C@@...
8LQ A:502;
Valid;
none;
submit data
433.31 C14 H20 N5 O9 P C[C@@...
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: 3HL; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 3HL 1 1
2 3HR 1 1
3 IVA 0.631579 0.611111
4 3HG 0.55 0.7
5 MLT 0.5 0.666667
6 LMR 0.5 0.666667
7 DMR 0.5 0.666667
8 GVM 0.444444 0.666667
9 2RH 0.416667 0.666667
10 ICT 0.407407 0.608696
Ligand no: 2; Ligand: 8LQ; Similar ligands found: 403
No: Ligand ECFP6 Tc MDL keys Tc
1 8LQ 1 1
2 5AL 0.785714 0.972603
3 8LH 0.767442 0.972973
4 8QN 0.761364 0.972603
5 CA0 0.756098 0.933333
6 KG4 0.746988 0.933333
7 PAJ 0.733333 0.923077
8 SRP 0.727273 0.946667
9 8LE 0.724138 0.934211
10 A2D 0.716049 0.906667
11 4AD 0.714286 0.934211
12 AMO 0.714286 0.946667
13 DLL 0.706522 0.945946
14 OOB 0.703297 0.945946
15 PTJ 0.702128 0.935065
16 TXA 0.702128 0.946667
17 1ZZ 0.702128 0.9
18 BA3 0.698795 0.906667
19 M33 0.694118 0.92
20 WAQ 0.691489 0.922078
21 ADP 0.690476 0.906667
22 AP5 0.690476 0.906667
23 B4P 0.690476 0.906667
24 ME8 0.684211 0.924051
25 NB8 0.684211 0.910256
26 AT4 0.682353 0.871795
27 AN2 0.682353 0.894737
28 A 0.679012 0.905405
29 AMP 0.679012 0.905405
30 PRX 0.678161 0.907895
31 ABM 0.674699 0.906667
32 45A 0.674699 0.906667
33 ADX 0.674419 0.819277
34 LAD 0.673684 0.898734
35 00A 0.670213 0.897436
36 HEJ 0.666667 0.906667
37 50T 0.666667 0.87013
38 ACP 0.666667 0.907895
39 ATP 0.666667 0.906667
40 FA5 0.663265 0.946667
41 YAP 0.663265 0.934211
42 3UK 0.663158 0.933333
43 AR6 0.659091 0.932432
44 5FA 0.659091 0.906667
45 APR 0.659091 0.932432
46 AQP 0.659091 0.906667
47 B5V 0.65625 0.921053
48 DAL AMP 0.655914 0.945946
49 AGS 0.651685 0.860759
50 SAP 0.651685 0.860759
51 AD9 0.651685 0.883117
52 9ZA 0.648936 0.922078
53 9ZD 0.648936 0.922078
54 B5Y 0.646465 0.934211
55 B5M 0.646465 0.934211
56 OAD 0.645833 0.959459
57 LAQ 0.640777 0.853659
58 AP2 0.639535 0.896104
59 A12 0.639535 0.896104
60 PR8 0.639175 0.8875
61 ACQ 0.637363 0.907895
62 GAP 0.637363 0.907895
63 ANP 0.637363 0.883117
64 9SN 0.636364 0.886076
65 AHX 0.635417 0.886076
66 SRA 0.630952 0.858974
67 SON 0.625 0.946667
68 ATF 0.623656 0.871795
69 YLP 0.619048 0.878049
70 AU1 0.617977 0.883117
71 6YZ 0.617021 0.907895
72 3OD 0.616162 0.959459
73 FYA 0.616162 0.894737
74 5SV 0.614583 0.8625
75 9X8 0.612245 0.909091
76 HQG 0.610526 0.92
77 A1R 0.608247 0.873418
78 TYM 0.607477 0.946667
79 ADP MG 0.606742 0.905405
80 IOT 0.605505 0.845238
81 APC 0.604396 0.896104
82 A22 0.604167 0.894737
83 48N 0.603774 0.935065
84 TAT 0.602151 0.871795
85 T99 0.602151 0.871795
86 4UV 0.601942 0.909091
87 YLB 0.601852 0.901235
88 YLC 0.601852 0.9
89 DQV 0.6 0.92
90 OZV 0.597938 0.906667
91 25A 0.597938 0.906667
92 ADV 0.597826 0.921053
93 RBY 0.597826 0.921053
94 AYB 0.594595 0.890244
95 BT5 0.59292 0.845238
96 XAH 0.592233 0.853659
97 A3R 0.591837 0.873418
98 ADQ 0.591837 0.907895
99 4UU 0.590476 0.909091
100 GA7 0.590476 0.921053
101 YLA 0.585586 0.855422
102 4UW 0.583333 0.898734
103 ATP MG 0.580645 0.905405
104 APC MG 0.580645 0.881579
105 ADP PO3 0.580645 0.905405
106 MYR AMP 0.578431 0.876543
107 AP0 0.572727 0.8625
108 TYR AMP 0.571429 0.909091
109 TSB 0.571429 0.811765
110 DND 0.568807 0.921053
111 NXX 0.568807 0.921053
112 NAX 0.568807 0.864198
113 NAI 0.568807 0.873418
114 BIS 0.568627 0.85
115 CNA 0.566372 0.896104
116 OMR 0.563636 0.888889
117 LMS 0.563218 0.797619
118 25L 0.563107 0.894737
119 AFH 0.560748 0.875
120 ADP ALF 0.556701 0.8375
121 A5A 0.556701 0.821429
122 ALF ADP 0.556701 0.8375
123 MAP 0.555556 0.860759
124 GTA 0.555556 0.853659
125 TXD 0.554545 0.873418
126 6V0 0.554545 0.8625
127 G3A 0.551402 0.8625
128 VO4 ADP 0.55102 0.894737
129 ADP VO4 0.55102 0.894737
130 AOC 0.550562 0.789474
131 TXE 0.54955 0.873418
132 F2R 0.547826 0.855422
133 A3D 0.547009 0.933333
134 ARG AMP 0.546296 0.843373
135 G5P 0.546296 0.8625
136 YLY 0.546219 0.890244
137 VMS 0.545455 0.802326
138 52H 0.545455 0.793103
139 54H 0.545455 0.802326
140 A A 0.543689 0.881579
141 5AS 0.543478 0.772727
142 NAD 0.543103 0.92
143 COD 0.543103 0.847059
144 TAD 0.541284 0.875
145 JB6 0.538462 0.873418
146 NAQ 0.53719 0.886076
147 80F 0.533898 0.855422
148 M24 0.533333 0.864198
149 N0B 0.532787 0.855422
150 7MD 0.53211 0.876543
151 LPA AMP 0.531532 0.831325
152 RAB 0.530864 0.786667
153 XYA 0.530864 0.786667
154 ADN 0.530864 0.786667
155 ADJ 0.530435 0.821429
156 T5A 0.530435 0.855422
157 5CD 0.53012 0.773333
158 LSS 0.529412 0.816092
159 AMP DBH 0.527778 0.858974
160 G5A 0.525773 0.793103
161 53H 0.524752 0.793103
162 ATP A A A 0.523364 0.893333
163 ATP A 0.523364 0.893333
164 AF3 ADP 3PG 0.522124 0.875
165 SSA 0.52 0.793103
166 LEU LMS 0.519231 0.806818
167 ADP BMA 0.519231 0.883117
168 5N5 0.518072 0.763158
169 7MC 0.517544 0.878049
170 NAE 0.516393 0.934211
171 A3P 0.516129 0.905405
172 PAP 0.515464 0.893333
173 DSZ 0.514563 0.813953
174 NSS 0.514563 0.793103
175 UP5 0.513274 0.884615
176 A4P 0.513043 0.793103
177 EAD 0.512 0.864198
178 A4D 0.511905 0.763158
179 EP4 0.511628 0.769231
180 5CA 0.509804 0.793103
181 NVA LMS 0.509615 0.806818
182 9K8 0.509434 0.747253
183 AHZ 0.508929 0.853659
184 M2T 0.505747 0.75
185 DTA 0.505747 0.75641
186 3DH 0.505618 0.766234
187 2A5 0.505155 0.858974
188 UPA 0.504348 0.873418
189 4TC 0.504348 0.886076
190 139 0.504274 0.841463
191 BTX 0.504202 0.833333
192 PPS 0.5 0.797619
193 3AM 0.5 0.866667
194 DZD 0.5 0.875
195 FB0 0.5 0.818182
196 MTA 0.5 0.789474
197 ATR 0.5 0.88
198 P1H 0.496124 0.865854
199 NDE 0.496124 0.896104
200 ZID 0.496 0.907895
201 8PZ 0.495413 0.793103
202 8X1 0.495146 0.766667
203 5X8 0.494845 0.802632
204 H1Q 0.494845 0.868421
205 7D5 0.494382 0.820513
206 NAJ PZO 0.491803 0.839506
207 AMP NAD 0.491667 0.92
208 YSA 0.490909 0.793103
209 SMM 0.490196 0.761905
210 7D3 0.489362 0.822785
211 6MZ 0.489362 0.893333
212 6RE 0.48913 0.731707
213 P5A 0.485981 0.758242
214 KAA 0.485981 0.766667
215 GSU 0.485981 0.813953
216 A2R 0.485437 0.92
217 EEM 0.485149 0.768293
218 6AD 0.485149 0.851852
219 SA8 0.484848 0.7875
220 ITT 0.484536 0.855263
221 7D4 0.484536 0.822785
222 MAO 0.484211 0.795181
223 A2P 0.484211 0.891892
224 JSQ 0.48 0.860759
225 HFD 0.48 0.860759
226 SAI 0.48 0.772152
227 A3T 0.479592 0.813333
228 SFG 0.479592 0.789474
229 A G 0.479339 0.85
230 J7C 0.478723 0.740741
231 FNK 0.478261 0.818182
232 AR6 AR6 0.477876 0.906667
233 NDC 0.477273 0.8625
234 NAJ PYZ 0.47619 0.8
235 S7M 0.475728 0.746988
236 U A G G 0.47541 0.85
237 6IA 0.475248 0.851852
238 SAM 0.475248 0.768293
239 S4M 0.473684 0.701149
240 ARU 0.46729 0.807229
241 G A A A 0.467213 0.839506
242 0WD 0.467213 0.8625
243 2SA 0.466019 0.921053
244 KOY 0.465517 0.818182
245 SAH 0.465347 0.782051
246 B1U 0.464286 0.731183
247 A3N 0.463158 0.734177
248 IMO 0.463158 0.866667
249 A A A 0.462963 0.894737
250 ZAS 0.462366 0.7375
251 4YB 0.46087 0.795455
252 3AT 0.460784 0.906667
253 V3L 0.460784 0.932432
254 FDA 0.459259 0.825581
255 A7D 0.459184 0.769231
256 NJP 0.459016 0.884615
257 J4G 0.458716 0.934211
258 GJV 0.458333 0.722892
259 WSA 0.457627 0.802326
260 NO7 0.457143 0.848101
261 2AM 0.456522 0.855263
262 A5D 0.455446 0.75641
263 4TA 0.455285 0.843373
264 MHZ 0.454545 0.732558
265 SXZ 0.454545 0.790123
266 8Q2 0.453782 0.766667
267 NEC 0.452632 0.74026
268 A3G 0.452632 0.792208
269 DSH 0.452632 0.719512
270 5AD 0.452381 0.739726
271 AV2 0.451923 0.833333
272 LQJ 0.451327 0.881579
273 6C6 0.45098 0.848101
274 2VA 0.45 0.792208
275 NA7 0.449541 0.896104
276 SFD 0.449275 0.747368
277 AVV 0.448598 0.8625
278 AMZ 0.445652 0.855263
279 C2R 0.445652 0.868421
280 6FA 0.445255 0.855422
281 A3S 0.444444 0.802632
282 0UM 0.444444 0.777778
283 7C5 0.443478 0.810127
284 NDP 0.442623 0.8625
285 NPW 0.442623 0.853659
286 OVE 0.442105 0.822785
287 3HC 0.441176 0.827586
288 DCA 0.440945 0.837209
289 ETB 0.440945 0.847059
290 62X 0.440367 0.741176
291 GGZ 0.439252 0.77381
292 FAD 0.438849 0.865854
293 FAS 0.438849 0.865854
294 9JJ 0.438356 0.831325
295 SO8 0.436893 0.805195
296 K15 0.436364 0.759036
297 A6D 0.436364 0.697674
298 F2N 0.436242 0.806818
299 DAT 0.435644 0.846154
300 GEK 0.435185 0.775
301 COA 0.434109 0.837209
302 0T1 0.434109 0.837209
303 649 0.433333 0.758242
304 U A 0.433071 0.873418
305 DTP 0.432692 0.846154
306 P5F 0.432432 0.837209
307 NA0 0.431818 0.921053
308 Y3J 0.431818 0.697368
309 7DD 0.43 0.893333
310 AAT 0.428571 0.702381
311 N5A 0.428571 0.730769
312 OZP 0.428571 0.765432
313 NAP 0.427481 0.907895
314 NZQ 0.427419 0.875
315 TXP 0.427419 0.8625
316 NVA 2AD 0.427184 0.797468
317 62F 0.426573 0.853659
318 CO6 0.426471 0.818182
319 PGS 0.425743 0.804878
320 KB1 0.424779 0.73494
321 30N 0.424242 0.765957
322 CAO 0.424242 0.808989
323 COS 0.424242 0.818182
324 71V 0.424242 0.82716
325 AMX 0.424242 0.847059
326 Z5A 0.424242 0.793103
327 ODP 0.424 0.851852
328 FAY 0.423611 0.876543
329 PO4 PO4 A A A A PO4 0.423423 0.866667
330 2MC 0.423358 0.782609
331 N5O 0.42268 0.75641
332 6K6 0.422018 0.868421
333 N01 0.421875 0.92
334 SCO 0.421053 0.858824
335 CMX 0.421053 0.858824
336 NIA 0.421053 0.771084
337 RFL 0.42069 0.835294
338 NHD 0.420635 0.894737
339 IVC 0.42029 0.827586
340 3NZ 0.419643 0.797468
341 KGP 0.419118 0.742268
342 YZS 0.419118 0.742268
343 MCD 0.419118 0.83908
344 FAI 0.418367 0.855263
345 FCX 0.41791 0.829545
346 FAM 0.41791 0.818182
347 ACO 0.41791 0.808989
348 7DT 0.417476 0.893333
349 SO5 0.417266 0.752577
350 LCV 0.417266 0.752577
351 ANZ 0.415254 0.75
352 HAX 0.414815 0.818182
353 A U 0.414634 0.860759
354 FA9 0.414474 0.855422
355 N6P 0.414414 0.853333
356 NFD 0.414062 0.873418
357 7D7 0.413793 0.714286
358 DG1 0.413534 0.8625
359 1DG 0.413534 0.8625
360 CAJ 0.413043 0.83908
361 SCD 0.413043 0.858824
362 D3Y 0.412844 0.782051
363 FAD NBT 0.412162 0.744681
364 3KK 0.411765 0.818182
365 FYN 0.411765 0.837209
366 V1N 0.410256 0.906667
367 A1S 0.410072 0.818182
368 N37 0.409836 0.772152
369 VRT 0.409524 0.807692
370 XNP 0.409449 0.819277
371 OXK 0.408759 0.83908
372 SOP 0.408759 0.818182
373 CA6 0.408759 0.742268
374 COK 0.408759 0.818182
375 HZ2 0.408333 0.746988
376 D5M 0.408163 0.844156
377 DA 0.408163 0.844156
378 CAA 0.407143 0.827586
379 MCA 0.407143 0.829545
380 F0P 0.406504 0.765432
381 CMC 0.405797 0.83908
382 1VU 0.405797 0.808989
383 NMX 0.405797 0.774194
384 ZZB 0.404762 0.747126
385 2CP 0.404255 0.829545
386 YXR 0.404255 0.742268
387 YXS 0.404255 0.742268
388 AAM 0.40404 0.905405
389 APU 0.403226 0.860759
390 TAP 0.402985 0.85
391 J7V 0.402985 0.825581
392 HGG 0.401408 0.83908
393 KGA 0.401408 0.776596
394 IRC 0.401408 0.827586
395 BCO 0.4 0.818182
396 1HE 0.4 0.8
397 U A C C 0.4 0.85
398 SLU 0.4 0.764045
399 1CZ 0.4 0.829545
400 KH3 0.4 0.75
401 7L1 0.4 0.808989
402 MLC 0.4 0.83908
403 KGJ 0.4 0.765957
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
APoc FAQ
Feedback