Receptor
PDB id Resolution Class Description Source Keywords
5I8S 1.89 Å EC: 1.13.11.54 STRUCTURE OF MOUSE ACIREDUCTONE DIOXYGENASE WITH NI2+ ION AN PENTANOIC ACID IN THE ACTIVE SITE MUS MUSCULUS PRODUCT ANALOG OFF-PATHWAY CHEMISTRY OXIDOREDUCTASE
Ref.: METAL-DEPENDENT FUNCTION OF A MAMMALIAN ACIREDUCTON DIOXYGENASE. BIOCHEMISTRY V. 55 1398 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LEA A:202;
Valid;
none;
submit data
102.132 C5 H10 O2 CCCCC...
NI A:201;
Part of Protein;
none;
submit data
58.693 Ni [Ni+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5I8T 1.75 Å EC: 1.13.11.54 STRUCTURE OF MOUSE ACIREDUCTONE DIOXYGENASE WITH NI2+ ION AN ACID IN THE ACTIVE SITE MUS MUSCULUS SUBSTRATE ANALOG D-LACTIC ACID OXIDOREDUCTASE
Ref.: METAL-DEPENDENT FUNCTION OF A MAMMALIAN ACIREDUCTON DIOXYGENASE. BIOCHEMISTRY V. 55 1398 2016
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5I8T - LAC C3 H6 O3 C[C@H](C(=....
2 5I91 - KMT C5 H8 O3 S CSCCC(=O)C....
3 5I8S - LEA C5 H10 O2 CCCCC(=O)O
4 5I8Y - KMT C5 H8 O3 S CSCCC(=O)C....
5 5I93 - 69O C5 H8 O3 CCCC(=O)C(....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5I8T - LAC C3 H6 O3 C[C@H](C(=....
2 5I91 - KMT C5 H8 O3 S CSCCC(=O)C....
3 5I8S - LEA C5 H10 O2 CCCCC(=O)O
4 5I8Y - KMT C5 H8 O3 S CSCCC(=O)C....
5 5I93 - 69O C5 H8 O3 CCCC(=O)C(....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5I8T - LAC C3 H6 O3 C[C@H](C(=....
2 5I91 - KMT C5 H8 O3 S CSCCC(=O)C....
3 5I8S - LEA C5 H10 O2 CCCCC(=O)O
4 5I8Y - KMT C5 H8 O3 S CSCCC(=O)C....
5 5I93 - 69O C5 H8 O3 CCCC(=O)C(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: LEA; Similar ligands found: 37
No: Ligand ECFP6 Tc MDL keys Tc
1 LEA 1 1
2 6NA 0.681818 0.894737
3 SHV 0.652174 0.85
4 BUA 0.631579 0.823529
5 OCA 0.625 0.809524
6 11A 0.6 0.809524
7 MYR 0.6 0.809524
8 EW8 0.6 0.809524
9 KNA 0.6 0.809524
10 PLM 0.6 0.809524
11 F15 0.6 0.809524
12 F23 0.6 0.809524
13 TDA 0.6 0.809524
14 DAO 0.6 0.809524
15 X90 0.6 0.809524
16 STE 0.6 0.809524
17 DKA 0.6 0.809524
18 DCR 0.6 0.809524
19 GUA 0.55 0.619048
20 KTC 0.483871 0.708333
21 PPI 0.473684 0.647059
22 MYZ 0.454545 0.809524
23 ITY 0.444444 0.68
24 OLA 0.441176 0.772727
25 PAM 0.441176 0.772727
26 NER 0.441176 0.772727
27 ELA 0.441176 0.772727
28 VCA 0.441176 0.772727
29 SHF 0.434783 0.7
30 OOA 0.433333 0.666667
31 69O 0.416667 0.666667
32 LIK 0.411765 0.666667
33 M12 0.40625 0.695652
34 ODD 0.405405 0.73913
35 ACD 0.405405 0.73913
36 A8C 0.4 0.636364
37 4MV 0.4 0.736842
Similar Ligands (3D)
Ligand no: 1; Ligand: LEA; Similar ligands found: 385
No: Ligand Similarity coefficient
1 ABU 1.0000
2 3SS 0.9944
3 SSN 0.9871
4 SIN 0.9761
5 BXO 0.9737
6 VKC 0.9701
7 MLI 0.9698
8 BUB 0.9685
9 FUM 0.9653
10 ITU 0.9624
11 BMD 0.9622
12 1KA 0.9616
13 MLA 0.9597
14 HSM 0.9597
15 SLP 0.9559
16 DAB 0.9556
17 CYS 0.9555
18 DSN 0.9549
19 MAE 0.9548
20 ETX 0.9546
21 3HL 0.9540
22 PUT 0.9539
23 HTX 0.9533
24 XAP 0.9529
25 SHO 0.9528
26 O8Y 0.9528
27 HX2 0.9522
28 HE2 0.9522
29 PE9 0.9517
30 HSE 0.9517
31 BAL 0.9512
32 9X7 0.9510
33 BU4 0.9509
34 DAV 0.9508
35 NVA 0.9504
36 4HA 0.9501
37 DMG 0.9500
38 HCS 0.9498
39 PG3 0.9495
40 OPE 0.9494
41 SER 0.9492
42 H95 0.9490
43 HDA 0.9486
44 YIV 0.9484
45 MSF 0.9480
46 A20 0.9472
47 AML 0.9470
48 03W 0.9470
49 ABA 0.9465
50 DQY 0.9465
51 2KT 0.9455
52 IPU 0.9443
53 9YL 0.9433
54 7CL 0.9432
55 MTG 0.9422
56 3PY 0.9409
57 ISU 0.9409
58 EGD 0.9401
59 DSS 0.9401
60 NBN 0.9398
61 3OH 0.9387
62 NMG 0.9376
63 NVI 0.9373
64 IVA 0.9370
65 HP6 0.9367
66 MLM 0.9364
67 P2D 0.9363
68 CSS 0.9358
69 3HR 0.9355
70 DCY 0.9351
71 BML 0.9344
72 DGY 0.9343
73 DXX 0.9341
74 AAE 0.9339
75 SAR 0.9338
76 5BR 0.9335
77 BUQ 0.9329
78 266 0.9328
79 MTD 0.9327
80 FAN 0.9321
81 MLT 0.9314
82 PRI 0.9313
83 PG0 0.9312
84 HV2 0.9310
85 HIU 0.9306
86 1SP 0.9304
87 VAL 0.9304
88 2RA 0.9300
89 1DU 0.9298
90 IQ0 0.9298
91 LMR 0.9295
92 C2N 0.9294
93 OAA 0.9282
94 TFB 0.9282
95 AMC 0.9277
96 ORN 0.9276
97 MZW 0.9276
98 FW5 0.9275
99 DBB 0.9275
100 IHG 0.9274
101 MZ0 0.9274
102 PRO 0.9270
103 BVG 0.9270
104 THR 0.9266
105 49F 0.9264
106 HVQ 0.9256
107 KG7 0.9256
108 0VT 0.9250
109 HZP 0.9247
110 7WG 0.9246
111 OHG 0.9243
112 MRY 0.9243
113 C5J 0.9241
114 FPI 0.9235
115 THE 0.9232
116 NLE 0.9230
117 SYN 0.9224
118 ASN 0.9224
119 BVC 0.9224
120 GLY GLY 0.9220
121 4SD 0.9216
122 OEG 0.9210
123 8X3 0.9204
124 BP9 0.9197
125 CHT 0.9196
126 KIV 0.9195
127 HBA 0.9193
128 PGA 0.9193
129 LEU 0.9189
130 SMB 0.9189
131 TZC 0.9189
132 40E 0.9184
133 UGC 0.9178
134 AOA 0.9174
135 2RH 0.9172
136 DCL 0.9172
137 HBX 0.9171
138 4CH 0.9170
139 OKG 0.9167
140 DYA 0.9164
141 3BB 0.9159
142 OK7 0.9157
143 3OL 0.9154
144 VAH 0.9154
145 ABN 0.9151
146 PEA 0.9151
147 2CO 0.9149
148 DTU 0.9149
149 PYC 0.9149
150 GOL 0.9147
151 ASP 0.9147
152 98J 0.9147
153 URP 0.9144
154 SGL 0.9144
155 23W 0.9140
156 DE2 0.9138
157 POA 0.9137
158 FOA 0.9136
159 IXW 0.9134
160 COM 0.9129
161 2PC 0.9128
162 MET 0.9124
163 JBN 0.9122
164 PYF 0.9117
165 5XA 0.9117
166 BHH 0.9114
167 16D 0.9113
168 3OM 0.9112
169 TP5 0.9111
170 ZBT 0.9111
171 CRN 0.9109
172 4VP 0.9105
173 TAU 0.9104
174 PAE 0.9104
175 NBE 0.9100
176 2EZ 0.9099
177 CXF 0.9094
178 XRG 0.9093
179 B24 0.9089
180 GLN 0.9084
181 PY7 0.9080
182 OCT 0.9077
183 N6C 0.9077
184 1SH 0.9074
185 TB6 0.9071
186 S0H 0.9071
187 1DH 0.9067
188 COI 0.9065
189 CP 0.9064
190 9SB 0.9060
191 2EH 0.9057
192 BHL 0.9057
193 FBJ 0.9051
194 LDU 0.9042
195 MED 0.9041
196 54D 0.9037
197 ETM 0.9037
198 ILE 0.9037
199 2HE 0.9037
200 SMV 0.9036
201 25T 0.9036
202 PYJ 0.9034
203 39J 0.9030
204 MEU 0.9030
205 HUI 0.9029
206 282 0.9029
207 PCA 0.9028
208 JZ7 0.9026
209 C21 0.9026
210 DTL 0.9023
211 MPD 0.9023
212 TEO 0.9021
213 3CL 0.9020
214 1GP 0.9019
215 FQI 0.9017
216 APY 0.9015
217 9A7 0.9010
218 TZL 0.9008
219 1MR 0.9007
220 X1S 0.9006
221 DAS 0.9004
222 RSO 0.9004
223 KMT 0.9003
224 D2P 0.9002
225 PAH 0.8997
226 7VD 0.8996
227 ODV 0.8996
228 51F 0.8995
229 FJO 0.8993
230 273 0.8992
231 EFS 0.8987
232 LER 0.8984
233 PRS 0.8980
234 PCT 0.8977
235 GXV 0.8974
236 JYD 0.8973
237 G3P 0.8969
238 HY1 0.8965
239 T2C 0.8964
240 FBA 0.8964
241 LLQ 0.8961
242 BEZ 0.8956
243 C2B 0.8955
244 LG4 0.8953
245 PBC 0.8950
246 BAM 0.8940
247 SAT 0.8937
248 BEN 0.8936
249 PEL 0.8930
250 2HA 0.8928
251 13D 0.8928
252 CRD 0.8927
253 9CL 0.8925
254 3PP 0.8923
255 IOM 0.8922
256 XBT 0.8920
257 NCA 0.8919
258 TZE 0.8919
259 4HS 0.8918
260 GLU 0.8906
261 JZ5 0.8903
262 PCR 0.8901
263 14J 0.8899
264 9X6 0.8898
265 HQE 0.8894
266 UYA 0.8894
267 ACA 0.8891
268 4JN 0.8891
269 M58 0.8889
270 PXY 0.8886
271 LYS 0.8882
272 H8N 0.8882
273 GOJ 0.8880
274 IZC 0.8878
275 DPR 0.8877
276 BBU 0.8875
277 CEE 0.8875
278 IOL 0.8873
279 NIO 0.8871
280 NXA 0.8870
281 R2B 0.8869
282 6PC 0.8867
283 PLQ 0.8867
284 UNU 0.8862
285 P7I 0.8857
286 AG2 0.8854
287 XPO 0.8851
288 AKG 0.8850
289 MSE 0.8847
290 NTN 0.8841
291 PZA 0.8838
292 PEP 0.8831
293 BTL 0.8830
294 GLY ALA 0.8826
295 NBZ 0.8816
296 SPA 0.8816
297 ITN 0.8813
298 RBL 0.8811
299 PXO 0.8811
300 271 0.8810
301 UY7 0.8809
302 BNS 0.8809
303 ISZ 0.8808
304 PHB 0.8807
305 0CL 0.8807
306 VX 0.8804
307 HSO 0.8802
308 265 0.8798
309 PZI 0.8796
310 3SL 0.8795
311 I1E 0.8790
312 PKU 0.8790
313 268 0.8789
314 SPV 0.8786
315 VGL 0.8785
316 URO 0.8780
317 CFI 0.8777
318 SD4 0.8776
319 XLS 0.8773
320 XUL 0.8771
321 PPR 0.8765
322 LNO 0.8763
323 0V5 0.8763
324 JAB 0.8758
325 13P 0.8756
326 AL0 0.8756
327 DE5 0.8755
328 M4T 0.8750
329 GJZ 0.8750
330 4JM 0.8750
331 TPA 0.8748
332 SS1 0.8747
333 PHU 0.8740
334 EOU 0.8740
335 K34 0.8739
336 2HG 0.8739
337 5FX 0.8738
338 MUC 0.8736
339 AC0 0.8733
340 ACH 0.8728
341 BNF 0.8727
342 CMS 0.8727
343 ROR 0.8725
344 NIZ 0.8724
345 258 0.8723
346 BHO 0.8723
347 SRT 0.8720
348 DGL 0.8718
349 OGA 0.8718
350 S2G 0.8717
351 2AS 0.8712
352 KMH 0.8711
353 PRA 0.8710
354 XYL 0.8705
355 RB5 0.8705
356 S8V 0.8703
357 GP9 0.8696
358 PGH 0.8691
359 MMU 0.8686
360 YRL 0.8683
361 HYP 0.8680
362 E60 0.8676
363 717 0.8674
364 TLA 0.8673
365 FBM 0.8669
366 DGN 0.8665
367 AHB 0.8662
368 GZ3 0.8660
369 G3H 0.8657
370 TAR 0.8638
371 PLU 0.8635
372 DPF 0.8633
373 QSC 0.8627
374 KOJ 0.8625
375 PSE 0.8614
376 DTT 0.8611
377 1DV 0.8608
378 AEF 0.8583
379 FSG 0.8570
380 HBD 0.8566
381 PBZ 0.8565
382 HIO 0.8563
383 P72 0.8554
384 ICF 0.8553
385 1Y6 0.8513
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5I8T; Ligand: LAC; 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: 5i8t.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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