Receptor
PDB id Resolution Class Description Source Keywords
1OGX 2 Å EC: 5.3.3.1 HIGH RESOLUTION CRYSTAL STRUCTURE OF KETOSTEROID ISOMERASE M D40N(D38N, TI NUMBERING) FROM PSEUDOMONAS PUTIDA COMPLEXED E QUILENIN AT 2.0 A RESOLUTION. PSEUDOMONAS PUTIDA ISOMERASE KETOSTEROID ISOMERASE KSI EQUILENIN PI LBHB
Ref.: DETECTION OF LARGE PKA PERTURBATION OF AN INHIBITOR CATALYTIC GROUP AT AN ENZYME ACTIVE SITE, A MECHANI BASIS FOR CATALYTIC POWER OF MANY ENZYMES J.BIOL.CHEM. V. 275 41100 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EQU A:1128;
B:1328;
Valid;
Valid;
none;
none;
Kd = 0.81 uM
266.334 C18 H18 O2 C[C@]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5AI1 2.1 Å EC: 5.3.3.1 CRYSTAL STRUCTURE OF KETOSTEROID ISOMERASE CONTAINING Y32F, D40N, Y57F AND Y119F MUTATIONS IN THE EQUILENIN-BOUND FORM PSEUDOMONAS PUTIDA ISOMERASE KETOSTEROID ISOMERASE PSEUDOMONAS PUTIDA EQUILE
Ref.: CONTRIBUTION OF A LOW-BARRIER HYDROGEN BOND TO CATA NOT SIGNIFICANT IN KETOSTEROID ISOMERASE. MOL.CELLS V. 38 409 2015
Members (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3CPO - FP2 C6 H5 F O c1ccc(c(c1....
2 1W6Y Kd = 4.4 uM EQU C18 H18 O2 C[C@]12CCc....
3 5AI1 Kd = 0.34 uM EQU C18 H18 O2 C[C@]12CCc....
4 5G2G Kd = 0.9 uM EQU C18 H18 O2 C[C@]12CCc....
5 6C17 - DNX C6 H4 N2 O5 c1cc(c(cc1....
6 1GS3 - EQU C18 H18 O2 C[C@]12CCc....
7 5KP1 - EQU C18 H18 O2 C[C@]12CCc....
8 1OHO - EQU C18 H18 O2 C[C@]12CCc....
9 1CQS - EQU C18 H18 O2 C[C@]12CCc....
10 3OWY - EQU C18 H18 O2 C[C@]12CCc....
11 5KP4 - 6VW C18 H26 O2 C[C@]12CC[....
12 3IPT - EQU C18 H18 O2 C[C@]12CCc....
13 1OH0 - EQU C18 H18 O2 C[C@]12CCc....
14 1OGX Kd = 0.81 uM EQU C18 H18 O2 C[C@]12CCc....
15 1E3V Kd = 45.74 uM DXC C24 H40 O4 C[C@H](CCC....
16 6C1J - DNX C6 H4 N2 O5 c1cc(c(cc1....
17 6UFS - Q6J C18 H28 O2 C[C@]12CC[....
18 2PZV Kd = 135 uM IPH C6 H6 O c1ccc(cc1)....
19 3FZW - EQU C18 H18 O2 C[C@]12CCc....
20 6C1X - DNX C6 H4 N2 O5 c1cc(c(cc1....
21 3T8N - EDT C10 H16 N2 O8 C(CN(CC(=O....
22 1E3R - AND C19 H28 O2 C[C@]12CC[....
23 2INX - FFP C6 H4 F2 O c1cc(c(c(c....
24 3OWU - EQU C18 H18 O2 C[C@]12CCc....
25 5KP3 - EQU C18 H18 O2 C[C@]12CCc....
26 3OWS - EQU C18 H18 O2 C[C@]12CCc....
70% Homology Family (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3CPO - FP2 C6 H5 F O c1ccc(c(c1....
2 1W6Y Kd = 4.4 uM EQU C18 H18 O2 C[C@]12CCc....
3 5AI1 Kd = 0.34 uM EQU C18 H18 O2 C[C@]12CCc....
4 5G2G Kd = 0.9 uM EQU C18 H18 O2 C[C@]12CCc....
5 6C17 - DNX C6 H4 N2 O5 c1cc(c(cc1....
6 1GS3 - EQU C18 H18 O2 C[C@]12CCc....
7 5KP1 - EQU C18 H18 O2 C[C@]12CCc....
8 1OHO - EQU C18 H18 O2 C[C@]12CCc....
9 1CQS - EQU C18 H18 O2 C[C@]12CCc....
10 3OWY - EQU C18 H18 O2 C[C@]12CCc....
11 5KP4 - 6VW C18 H26 O2 C[C@]12CC[....
12 3IPT - EQU C18 H18 O2 C[C@]12CCc....
13 1OH0 - EQU C18 H18 O2 C[C@]12CCc....
14 1OGX Kd = 0.81 uM EQU C18 H18 O2 C[C@]12CCc....
15 1E3V Kd = 45.74 uM DXC C24 H40 O4 C[C@H](CCC....
16 6C1J - DNX C6 H4 N2 O5 c1cc(c(cc1....
17 6UFS - Q6J C18 H28 O2 C[C@]12CC[....
18 2PZV Kd = 135 uM IPH C6 H6 O c1ccc(cc1)....
19 3FZW - EQU C18 H18 O2 C[C@]12CCc....
20 6C1X - DNX C6 H4 N2 O5 c1cc(c(cc1....
21 3T8N - EDT C10 H16 N2 O8 C(CN(CC(=O....
22 1E3R - AND C19 H28 O2 C[C@]12CC[....
23 2INX - FFP C6 H4 F2 O c1cc(c(c(c....
24 3OWU - EQU C18 H18 O2 C[C@]12CCc....
25 5KP3 - EQU C18 H18 O2 C[C@]12CCc....
26 3OWS - EQU C18 H18 O2 C[C@]12CCc....
50% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3CPO - FP2 C6 H5 F O c1ccc(c(c1....
2 1W6Y Kd = 4.4 uM EQU C18 H18 O2 C[C@]12CCc....
3 5AI1 Kd = 0.34 uM EQU C18 H18 O2 C[C@]12CCc....
4 5G2G Kd = 0.9 uM EQU C18 H18 O2 C[C@]12CCc....
5 6C17 - DNX C6 H4 N2 O5 c1cc(c(cc1....
6 1GS3 - EQU C18 H18 O2 C[C@]12CCc....
7 5KP1 - EQU C18 H18 O2 C[C@]12CCc....
8 1OHO - EQU C18 H18 O2 C[C@]12CCc....
9 1CQS - EQU C18 H18 O2 C[C@]12CCc....
10 3OWY - EQU C18 H18 O2 C[C@]12CCc....
11 5KP4 - 6VW C18 H26 O2 C[C@]12CC[....
12 3IPT - EQU C18 H18 O2 C[C@]12CCc....
13 1OH0 - EQU C18 H18 O2 C[C@]12CCc....
14 1OGX Kd = 0.81 uM EQU C18 H18 O2 C[C@]12CCc....
15 1E3V Kd = 45.74 uM DXC C24 H40 O4 C[C@H](CCC....
16 6C1J - DNX C6 H4 N2 O5 c1cc(c(cc1....
17 6UFS - Q6J C18 H28 O2 C[C@]12CC[....
18 2PZV Kd = 135 uM IPH C6 H6 O c1ccc(cc1)....
19 3FZW - EQU C18 H18 O2 C[C@]12CCc....
20 6C1X - DNX C6 H4 N2 O5 c1cc(c(cc1....
21 3T8N - EDT C10 H16 N2 O8 C(CN(CC(=O....
22 1E3R - AND C19 H28 O2 C[C@]12CC[....
23 2INX - FFP C6 H4 F2 O c1cc(c(c(c....
24 3OWU - EQU C18 H18 O2 C[C@]12CCc....
25 5KP3 - EQU C18 H18 O2 C[C@]12CCc....
26 3OWS - EQU C18 H18 O2 C[C@]12CCc....
27 1OHS - 5SD C19 H28 O2 C[C@]12CCC....
28 5UGI - EQU C18 H18 O2 C[C@]12CCc....
29 1OHP - ESR C18 H26 O2 C[C@]12CC[....
30 1QJG - EQU C18 H18 O2 C[C@]12CCc....
31 1OGZ Kd = 1.4 uM EQU C18 H18 O2 C[C@]12CCc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: EQU; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 EQU 1 1
2 17M 0.56338 0.837838
Similar Ligands (3D)
Ligand no: 1; Ligand: EQU; Similar ligands found: 382
No: Ligand Similarity coefficient
1 H4B 1.0000
2 J3Z 0.9959
3 EST 0.9958
4 6VW 0.9937
5 ESR 0.9868
6 ECS 0.9767
7 ESL 0.9764
8 ESZ 0.9740
9 AOM 0.9661
10 AOI 0.9652
11 5SD 0.9640
12 DHT 0.9623
13 AOX 0.9573
14 R18 0.9521
15 CUE 0.9504
16 TES 0.9480
17 1DR 0.9447
18 ESM 0.9426
19 ASD 0.9426
20 AND 0.9379
21 3WF 0.9370
22 18E 0.9321
23 ANB 0.9270
24 17H 0.9267
25 AON 0.9261
26 0NJ 0.9258
27 1V4 0.9256
28 9CE 0.9238
29 8SK 0.9233
30 1V3 0.9228
31 L2K 0.9212
32 272 0.9205
33 1YL 0.9199
34 NQ8 0.9191
35 7G0 0.9168
36 NRA 0.9165
37 PIQ 0.9156
38 40N 0.9146
39 RHN 0.9122
40 NDD 0.9114
41 2J1 0.9110
42 0UL 0.9105
43 20D 0.9090
44 397 0.9089
45 IXM 0.9083
46 IQZ 0.9081
47 EES 0.9081
48 LFN 0.9079
49 Q0K 0.9078
50 II4 0.9076
51 ZSP 0.9071
52 DX2 0.9070
53 CX6 0.9068
54 2QU 0.9066
55 801 0.9063
56 NEU 0.9057
57 PRL 0.9057
58 LIG 0.9056
59 PLO 0.9054
60 WV7 0.9054
61 JF8 0.9051
62 1V1 0.9047
63 STR 0.9045
64 G2V 0.9040
65 DFL 0.9035
66 0OK 0.9027
67 A73 0.9021
68 M3F 0.9016
69 6DQ 0.9016
70 NDR 0.9015
71 5AD 0.9013
72 25F 0.9010
73 6ZE 0.9005
74 HRD 0.9003
75 39Z 0.9001
76 6BK 0.8999
77 5XL 0.8999
78 JRO 0.8997
79 ADN 0.8996
80 7L4 0.8992
81 19E 0.8991
82 1V8 0.8988
83 124 0.8987
84 OLU 0.8986
85 120 0.8985
86 YZ9 0.8983
87 4AU 0.8980
88 6FB 0.8975
89 F40 0.8973
90 5VU 0.8969
91 LUM 0.8969
92 P4L 0.8967
93 AQN 0.8966
94 5NN 0.8959
95 VUP 0.8958
96 NEO 0.8957
97 GEN 0.8957
98 E1K 0.8956
99 1EL 0.8954
100 1XS 0.8953
101 A05 0.8952
102 K7H 0.8950
103 0FR 0.8949
104 RSV 0.8949
105 IDZ 0.8948
106 M3W 0.8947
107 28A 0.8944
108 HRM 0.8943
109 47X 0.8942
110 A63 0.8941
111 DY9 0.8939
112 EMO 0.8938
113 5ER 0.8937
114 4CN 0.8936
115 OPA 0.8934
116 WG8 0.8934
117 1HP 0.8932
118 0DF 0.8931
119 BRY 0.8931
120 DX7 0.8930
121 OTA 0.8927
122 AP6 0.8926
123 3WL 0.8925
124 X2M 0.8924
125 CR4 0.8923
126 3F4 0.8922
127 MBT 0.8920
128 AZN 0.8920
129 XYP XYP 0.8918
130 A9B 0.8918
131 27F 0.8918
132 SZ5 0.8915
133 3SU 0.8914
134 2WU 0.8911
135 ZTW 0.8911
136 EED 0.8910
137 DX8 0.8909
138 Z21 0.8908
139 789 0.8901
140 5E5 0.8892
141 DRG 0.8892
142 9TF 0.8891
143 4ZF 0.8891
144 CHQ 0.8890
145 C0V 0.8890
146 W8L 0.8886
147 COL 0.8881
148 BHS 0.8881
149 QNM 0.8880
150 CDJ 0.8879
151 E9L 0.8878
152 H2W 0.8877
153 BIO 0.8877
154 MR4 0.8875
155 S98 0.8871
156 YE6 0.8866
157 FQX 0.8865
158 2GQ 0.8861
159 5TY 0.8861
160 5OR 0.8861
161 HH6 0.8856
162 RGK 0.8853
163 7EH 0.8853
164 79X 0.8852
165 7FZ 0.8849
166 XYS XYP 0.8849
167 NKI 0.8849
168 NPS 0.8847
169 4NR 0.8842
170 SDN 0.8841
171 609 0.8841
172 AO 0.8841
173 ZRK 0.8835
174 TXQ 0.8834
175 LI7 0.8833
176 FXE 0.8833
177 Z25 0.8832
178 JOB 0.8830
179 SQM 0.8829
180 2PV 0.8829
181 IQW 0.8828
182 BXS 0.8826
183 E6Q 0.8825
184 C4E 0.8824
185 ITE 0.8824
186 QS4 0.8820
187 CMP 0.8816
188 1UZ 0.8815
189 AGI 0.8812
190 2PK 0.8808
191 CZ0 0.8808
192 W23 0.8808
193 BMZ 0.8807
194 AX1 0.8805
195 TCR 0.8805
196 WLH 0.8805
197 HNT 0.8803
198 AJ1 0.8802
199 RF2 0.8802
200 6QT 0.8802
201 H2B 0.8800
202 HBI 0.8800
203 YE7 0.8800
204 NOG 0.8799
205 9KZ 0.8799
206 NIF 0.8796
207 657 0.8795
208 1FE 0.8794
209 5ZM 0.8794
210 MR5 0.8793
211 ADL 0.8792
212 0SY 0.8792
213 ANF 0.8790
214 Q8G 0.8788
215 BGU 0.8788
216 BIH 0.8788
217 0LA 0.8787
218 B61 0.8784
219 3GX 0.8782
220 2P3 0.8781
221 338 0.8780
222 H52 0.8777
223 1ZC 0.8776
224 5WW 0.8775
225 A6W 0.8775
226 3D8 0.8772
227 UAY 0.8771
228 122 0.8770
229 S60 0.8769
230 SAU 0.8767
231 1TJ 0.8766
232 5V7 0.8766
233 FSE 0.8761
234 08C 0.8761
235 AJM 0.8755
236 245 0.8755
237 RFZ 0.8754
238 5GV 0.8751
239 6JM 0.8748
240 VT3 0.8746
241 4HG 0.8745
242 O9Z 0.8742
243 5SJ 0.8742
244 537 0.8740
245 2QV 0.8739
246 NAR 0.8737
247 1FL 0.8737
248 1WO 0.8736
249 7FU 0.8735
250 FFA 0.8734
251 1R5 0.8734
252 7AP 0.8732
253 91F 0.8731
254 THA 0.8730
255 3UG 0.8730
256 LU2 0.8729
257 XYS XYS 0.8729
258 AJG 0.8729
259 907 0.8729
260 ESJ 0.8729
261 D9Z 0.8729
262 WS6 0.8725
263 KP2 0.8723
264 JCZ 0.8722
265 135 0.8722
266 6TJ 0.8720
267 HHS 0.8720
268 8M5 0.8719
269 M78 0.8719
270 E3U 0.8715
271 KU1 0.8715
272 7G2 0.8714
273 XCG 0.8712
274 F18 0.8709
275 EAE 0.8703
276 833 0.8694
277 U13 0.8693
278 BA5 0.8693
279 6JO 0.8692
280 6H2 0.8689
281 UA2 0.8688
282 6P3 0.8687
283 IMH 0.8684
284 QUE 0.8684
285 47V 0.8681
286 DXK 0.8681
287 V1T 0.8679
288 IIH 0.8674
289 802 0.8671
290 FHV 0.8670
291 NOM 0.8667
292 ZRL 0.8667
293 OA4 0.8667
294 SJK 0.8666
295 38E 0.8665
296 UN9 0.8663
297 FNT 0.8663
298 NOS 0.8661
299 TMG 0.8660
300 B7H 0.8659
301 5B2 0.8659
302 A64 0.8657
303 2K8 0.8654
304 LC1 0.8651
305 B2E 0.8650
306 797 0.8649
307 A5Q 0.8647
308 NYJ 0.8646
309 CNI 0.8646
310 9JT 0.8646
311 3CA 0.8645
312 4FC 0.8645
313 0J5 0.8643
314 LR2 0.8643
315 EUH 0.8641
316 KMP 0.8639
317 3VS 0.8637
318 1AJ 0.8637
319 MD6 0.8637
320 5TT 0.8635
321 J38 0.8634
322 KW7 0.8634
323 EF2 0.8633
324 Y3L 0.8631
325 334 0.8629
326 1V0 0.8626
327 6WR 0.8624
328 3AK 0.8623
329 TID 0.8619
330 27M 0.8619
331 0J4 0.8616
332 68A 0.8615
333 QIV 0.8614
334 HUL 0.8613
335 1UT 0.8612
336 WA1 0.8610
337 AV6 0.8608
338 97K 0.8608
339 M83 0.8608
340 A5H 0.8607
341 LWS 0.8607
342 1UR 0.8604
343 0K7 0.8602
344 JAH 0.8602
345 LR8 0.8601
346 X0U 0.8601
347 WSD 0.8601
348 1OT 0.8597
349 KN1 0.8597
350 1CA 0.8595
351 O53 0.8594
352 6EL 0.8592
353 2AN 0.8592
354 68C 0.8591
355 6WL 0.8591
356 FT2 0.8590
357 RDT 0.8587
358 SYE 0.8584
359 52F 0.8582
360 WS7 0.8581
361 Z3R 0.8580
362 E3X 0.8579
363 T98 0.8578
364 HBO 0.8575
365 Q5M 0.8575
366 4I8 0.8572
367 7A9 0.8571
368 1CE 0.8562
369 DEH 0.8560
370 78Y 0.8556
371 B52 0.8556
372 Q7U 0.8555
373 BJ4 0.8551
374 X0T 0.8548
375 AUG 0.8544
376 7EL 0.8539
377 0RY 0.8537
378 SNI 0.8533
379 TFX 0.8524
380 1Q2 0.8518
381 FZM 0.8509
382 BER 0.8505
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5AI1; Ligand: EQU; 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: 5ai1.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5AI1; Ligand: EQU; 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: 5ai1.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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