Receptor
PDB id Resolution Class Description Source Keywords
5cpo 1.65 Å EC: 1.6.99.1 CRYSTAL STRUCTURE OF XENA FROM PSEUDOMONAS PUTIDA IN COMPLEX NADH MIMIC (MBU) PSEUDOMONAS PUTIDA XENA MIMIC MBU OXIDOREDUCTASE
Ref.: BETTER THAN NATURE: NICOTINAMIDE BIOMIMETICS THAT O NATURAL COENZYMES. J.AM.CHEM.SOC. V. 138 1033 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FNR A:402;
B:402;
 Valid;
Valid;
 none;
none;
 submit data
458.36 C17 H23 N4 O9 P Cc1cc...
XEN B:401;
A:401;
 Valid;
Valid;
 none;
none;
 submit data
182.263 C10 H18 N2 O CCCCN...
CA B:403;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2H8Z 1.42 Å EC: 1.6.99.1 XENOBIOTIC REDUCTASE A IN COMPLEX WITH 8-HYDROXYCOUMARIN PSEUDOMONAS PUTIDA BETA-ALPHA BARREL OXIDOREDUCTASE
Ref.: XENOBIOTIC REDUCTASE A IN THE DEGRADATION OF QUINOL PSEUDOMONAS PUTIDA 86: PHYSIOLOGICAL FUNCTION, STRU MECHANISM OF 8-HYDROXYCOUMARIN REDUCTION. J.MOL.BIOL. V. 361 140 2006
Members (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 2H90 Kd = 5 uM COU C9 H6 O2 c1ccc2c(c1....
2 5CPO - XEN C10 H18 N2 O CCCCN1CCCC....
3 3L5M Kd = 8.4 uM COU C9 H6 O2 c1ccc2c(c1....
4 3N14 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 3L67 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 3L68 Kd = 69.2 uM COU C9 H6 O2 c1ccc2c(c1....
7 5N6Q - 8OZ C9 H8 O2 C=C(c1cccc....
8 5CPN - 531 C14 H19 N O CC(=O)[C@H....
9 5CPM Kd = 27 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
10 3L65 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 2H8X - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
12 3L66 Kd = 20.9 uM COU C9 H6 O2 c1ccc2c(c1....
13 3L5L - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
14 3N19 - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
15 2H8Z Kd = 2.5 uM 8CM C9 H6 O3 c1cc2c(c(c....
16 5CPL Kd < 25 uM 536 C13 H16 N2 O c1ccc(cc1)....
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 2H90 Kd = 5 uM COU C9 H6 O2 c1ccc2c(c1....
2 5CPO - XEN C10 H18 N2 O CCCCN1CCCC....
3 3L5M Kd = 8.4 uM COU C9 H6 O2 c1ccc2c(c1....
4 3N14 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 3L67 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 3L68 Kd = 69.2 uM COU C9 H6 O2 c1ccc2c(c1....
7 5N6Q - 8OZ C9 H8 O2 C=C(c1cccc....
8 5CPN - 531 C14 H19 N O CC(=O)[C@H....
9 5CPM Kd = 27 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
10 3L65 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 2H8X - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
12 3L66 Kd = 20.9 uM COU C9 H6 O2 c1ccc2c(c1....
13 3L5L - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
14 3N19 - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
15 2H8Z Kd = 2.5 uM 8CM C9 H6 O3 c1cc2c(c(c....
16 5CPL Kd < 25 uM 536 C13 H16 N2 O c1ccc(cc1)....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2H90 Kd = 5 uM COU C9 H6 O2 c1ccc2c(c1....
2 5CPO - XEN C10 H18 N2 O CCCCN1CCCC....
3 3L5M Kd = 8.4 uM COU C9 H6 O2 c1ccc2c(c1....
4 3N14 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 3L67 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 3L68 Kd = 69.2 uM COU C9 H6 O2 c1ccc2c(c1....
7 5N6Q - 8OZ C9 H8 O2 C=C(c1cccc....
8 5CPN - 531 C14 H19 N O CC(=O)[C@H....
9 5CPM Kd = 27 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
10 3L65 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 2H8X - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
12 3L66 Kd = 20.9 uM COU C9 H6 O2 c1ccc2c(c1....
13 3L5L - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
14 3N19 - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
15 2H8Z Kd = 2.5 uM 8CM C9 H6 O3 c1cc2c(c(c....
16 5CPL Kd < 25 uM 536 C13 H16 N2 O c1ccc(cc1)....
17 5OCS - CIT C6 H8 O7 C(C(=O)O)C....
18 3KRZ - TXD C21 H31 N7 O14 P2 c1nc(c2c(n....
19 3KRU - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
20 3HGJ - HBA C7 H6 O2 c1cc(ccc1C....
21 3HF3 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FNR; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 FNR 1 1
2 FDA 0.532258 0.892857
3 4LS 0.525773 0.961538
4 9OU 0.5 0.986842
5 9OC 0.485714 0.974026
6 4LU 0.480769 0.903614
7 HJN 0.472222 0.914634
8 FMN 0.444444 0.909091
9 9O9 0.435644 0.923077
10 4MJ 0.418033 0.914634
11 5DD 0.417476 0.884615
12 VNR 0.4 0.847059
Ligand no: 2; Ligand: XEN; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 XEN 1 1
2 536 0.45283 0.869565
Similar Ligands (3D)
Ligand no: 1; Ligand: FNR; Similar ligands found: 5
No: Ligand Similarity coefficient
1 RBF 0.9203
2 7O6 0.8955
3 4X4 0.8836
4 E2U 0.8629
5 E2X 0.8628
Ligand no: 2; Ligand: XEN; Similar ligands found: 421
No: Ligand Similarity coefficient
1 MNP 0.9713
2 8XL 0.9544
3 RD4 0.9523
4 OW7 0.9515
5 IOP 0.9501
6 MQB 0.9495
7 4AV 0.9491
8 3EB 0.9486
9 IAC 0.9486
10 NVU 0.9480
11 TSR 0.9453
12 NPA 0.9445
13 9BF 0.9413
14 VM1 0.9410
15 SRO 0.9390
16 0LH 0.9384
17 TRP 0.9375
18 OVP 0.9357
19 4Z9 0.9315
20 BK9 0.9315
21 2SX 0.9308
22 TSS 0.9303
23 NLA 0.9284
24 IOS 0.9274
25 14W 0.9271
26 3IL 0.9265
27 DTR 0.9254
28 EYY 0.9252
29 I2E 0.9244
30 CSN 0.9242
31 4OG 0.9241
32 7FF 0.9241
33 61M 0.9231
34 DEW 0.9230
35 ZON 0.9230
36 2KU 0.9229
37 CX4 0.9225
38 GCO 0.9220
39 NFZ 0.9212
40 9F8 0.9202
41 W81 0.9199
42 OTD 0.9190
43 5WN 0.9185
44 NFM 0.9176
45 RVE 0.9168
46 H7Y 0.9165
47 8G0 0.9164
48 FWB 0.9160
49 M3Q 0.9154
50 SQV 0.9149
51 EV3 0.9149
52 67Y 0.9148
53 PDC 0.9144
54 PD2 0.9142
55 6DP 0.9142
56 3R6 0.9137
57 ITW 0.9135
58 AEH 0.9130
59 28S 0.9130
60 BB4 0.9127
61 B41 0.9127
62 3IB 0.9118
63 EOL 0.9118
64 36M 0.9115
65 2UD 0.9109
66 FT6 0.9109
67 FWD 0.9109
68 7MX 0.9107
69 96Z 0.9107
70 MS0 0.9107
71 VYM 0.9105
72 PQZ 0.9099
73 ATX 0.9096
74 3MB 0.9091
75 6J9 0.9076
76 MYI 0.9075
77 M5H 0.9073
78 3SU 0.9068
79 OMD 0.9068
80 HQ9 0.9068
81 263 0.9059
82 2UZ 0.9059
83 QMS 0.9051
84 APS 0.9043
85 QUS 0.9038
86 AMR 0.9036
87 KDG 0.9033
88 ASE 0.9032
89 FXH 0.9032
90 ZIQ 0.9032
91 ZIP 0.9030
92 CWD 0.9030
93 OW4 0.9028
94 3HP 0.9027
95 9UL 0.9024
96 DNF 0.9020
97 NWD 0.9018
98 LSQ 0.9018
99 I59 0.9017
100 57O 0.9015
101 NIY 0.9013
102 TXW 0.9013
103 55D 0.9013
104 YTX 0.9010
105 790 0.9005
106 AZY 0.9002
107 DHY 0.9002
108 BWD 0.8994
109 SSC 0.8992
110 2LY 0.8991
111 S24 0.8990
112 HWH 0.8988
113 OIA 0.8988
114 BQ2 0.8984
115 7MW 0.8975
116 5JT 0.8975
117 2C2 0.8973
118 F52 0.8968
119 GZQ 0.8968
120 VNL 0.8963
121 RK4 0.8962
122 5OF 0.8957
123 7ZC 0.8956
124 IWD 0.8956
125 OVM 0.8956
126 SYE 0.8955
127 GV9 0.8954
128 QH3 0.8952
129 AC2 0.8951
130 4A5 0.8949
131 2FY 0.8948
132 MZM 0.8948
133 LDP 0.8947
134 ZZ2 0.8946
135 KNA 0.8946
136 42J 0.8944
137 HLP 0.8943
138 8GK 0.8943
139 TNX 0.8940
140 1QP 0.8939
141 6Q3 0.8937
142 P80 0.8937
143 8RK 0.8936
144 7Q1 0.8935
145 JY2 0.8935
146 SBK 0.8934
147 AZM 0.8929
148 5WU 0.8928
149 JXT 0.8927
150 92P 0.8926
151 DA4 0.8923
152 4ME 0.8922
153 NGW 0.8921
154 NGT 0.8921
155 HLD 0.8919
156 MP5 0.8917
157 7QS 0.8917
158 F31 0.8916
159 3C4 0.8911
160 JYK 0.8910
161 AS3 0.8910
162 CTE 0.8906
163 U7E 0.8905
164 EYA 0.8903
165 C2Y 0.8903
166 NAG 0.8901
167 BL0 0.8901
168 EYM 0.8899
169 6N4 0.8898
170 8ZE 0.8897
171 6VD 0.8897
172 HPT 0.8895
173 EYV 0.8892
174 27K 0.8891
175 JXW 0.8890
176 ALE 0.8890
177 JHY 0.8890
178 9KH 0.8889
179 JXZ 0.8885
180 GNR 0.8884
181 60L 0.8883
182 JYT 0.8881
183 LTT 0.8880
184 DTE 0.8880
185 SAF 0.8877
186 EYJ 0.8877
187 X6P 0.8874
188 GOE 0.8873
189 SOR 0.8870
190 CFA 0.8867
191 DHC 0.8867
192 ASC 0.8866
193 0F9 0.8866
194 GO8 0.8866
195 JYW 0.8862
196 MB1 0.8861
197 C9E 0.8859
198 9R5 0.8855
199 BCU 0.8853
200 HA5 0.8848
201 JXK 0.8848
202 8VN 0.8845
203 L21 0.8843
204 PRO GLY 0.8840
205 NAL 0.8838
206 RCV 0.8834
207 ICO 0.8834
208 EV0 0.8834
209 IFG 0.8833
210 BZ3 0.8831
211 QBM 0.8830
212 GC2 0.8829
213 H4E 0.8824
214 ICT 0.8823
215 M5E 0.8821
216 VXX 0.8821
217 G1P 0.8820
218 6HO 0.8817
219 GLO 0.8816
220 HJH 0.8815
221 K82 0.8814
222 XQI 0.8814
223 DJN 0.8810
224 DIE 0.8807
225 EUG 0.8805
226 CKU 0.8805
227 Q5M 0.8800
228 EY7 0.8799
229 HLZ 0.8794
230 MS9 0.8793
231 091 0.8792
232 XI7 0.8791
233 657 0.8791
234 5XB 0.8791
235 2O6 0.8790
236 D8Q 0.8788
237 OKM 0.8786
238 8U3 0.8786
239 5O5 0.8784
240 MR1 0.8783
241 4TU 0.8781
242 YIH 0.8777
243 5XC 0.8777
244 9UG 0.8776
245 MMS 0.8775
246 23J 0.8775
247 AOR 0.8774
248 YPN 0.8772
249 EGR 0.8770
250 NLQ 0.8769
251 D1G 0.8769
252 0GZ 0.8767
253 NGO 0.8766
254 REL 0.8766
255 LL1 0.8766
256 4BX 0.8765
257 G6P 0.8762
258 327 0.8762
259 O2Y 0.8758
260 0JD 0.8757
261 5LD 0.8755
262 A3M 0.8754
263 EDR 0.8754
264 KYN 0.8750
265 463 0.8750
266 XX3 0.8747
267 ODO 0.8747
268 DI6 0.8746
269 RM1 0.8742
270 2FX 0.8739
271 PQK 0.8738
272 ARP 0.8738
273 THM 0.8736
274 DG2 0.8736
275 XRX 0.8736
276 M02 0.8735
277 LNR 0.8734
278 N2I 0.8732
279 A7H 0.8732
280 FUD 0.8731
281 LZ2 0.8730
282 LYL 0.8730
283 Q6T 0.8729
284 CIT 0.8728
285 FLC 0.8728
286 II6 0.8727
287 ALN 0.8726
288 FIX 0.8726
289 30G 0.8726
290 5OB 0.8725
291 F12 0.8724
292 S3C 0.8724
293 KED 0.8724
294 MAJ 0.8723
295 5TO 0.8722
296 0W8 0.8721
297 UAN 0.8720
298 SDD 0.8719
299 PSJ 0.8719
300 EUH 0.8717
301 3VW 0.8716
302 B2J 0.8715
303 NLG 0.8715
304 D2G 0.8715
305 TAG 0.8714
306 JB8 0.8714
307 I3A 0.8710
308 5NI 0.8709
309 NCD 0.8708
310 ONR 0.8708
311 N4E 0.8706
312 2UB 0.8706
313 1A7 0.8701
314 PHE 0.8700
315 JZA 0.8700
316 069 0.8700
317 DAH 0.8700
318 ZEZ 0.8699
319 3YP 0.8697
320 J4K 0.8697
321 PA5 0.8696
322 5RN 0.8695
323 HHT 0.8694
324 YOF 0.8693
325 6C9 0.8690
326 EPR 0.8690
327 FA1 0.8690
328 PFL 0.8688
329 4HM 0.8683
330 67X 0.8683
331 0FK 0.8682
332 0OY 0.8682
333 XFE 0.8682
334 7VS 0.8682
335 NBB 0.8681
336 2ED 0.8680
337 15N 0.8678
338 ALA GLU 0.8677
339 R9G 0.8677
340 TVP 0.8674
341 PJL 0.8673
342 F06 0.8672
343 2AL 0.8671
344 42C 0.8669
345 5NS 0.8666
346 GNL 0.8664
347 7BX 0.8664
348 6MW 0.8662
349 49O 0.8661
350 0OL 0.8660
351 E35 0.8659
352 TYL 0.8658
353 IYR 0.8657
354 BPW 0.8655
355 ML1 0.8654
356 ENO 0.8653
357 3DM 0.8653
358 V55 0.8652
359 TZM 0.8651
360 5DS 0.8650
361 RES 0.8647
362 6R8 0.8647
363 GBN 0.8645
364 AHC 0.8644
365 DLT 0.8643
366 JDN 0.8642
367 5WY 0.8641
368 KWH 0.8639
369 M5N 0.8638
370 GTQ 0.8635
371 PPT 0.8634
372 PRZ 0.8632
373 9FE 0.8632
374 NBV 0.8629
375 BIO 0.8629
376 7VY 0.8628
377 A98 0.8627
378 4HP 0.8627
379 P7Y 0.8625
380 GSY 0.8624
381 FA3 0.8622
382 RJY 0.8621
383 GLY ASP 0.8621
384 BG6 0.8617
385 4R1 0.8617
386 ARG 0.8612
387 5WZ 0.8609
388 FRU 0.8606
389 7AP 0.8602
390 DBX 0.8600
391 R4E 0.8595
392 2LT 0.8595
393 GDL 0.8592
394 8WT 0.8589
395 3BZ 0.8586
396 HBI 0.8585
397 MJ5 0.8584
398 F5C 0.8579
399 7HQ 0.8579
400 OA1 0.8575
401 H7S 0.8573
402 KFN 0.8572
403 AIN 0.8568
404 EYK 0.8567
405 PLP 0.8566
406 C8O 0.8561
407 GLY MET 0.8559
408 AED 0.8557
409 108 0.8554
410 KWQ 0.8551
411 TA6 0.8548
412 5MK 0.8547
413 B5A 0.8545
414 5MD 0.8544
415 JND 0.8538
416 T9G 0.8536
417 NIP 0.8524
418 DMA 0.8521
419 PMP 0.8518
420 DIG 0.8513
421 OSB 0.8508
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2H8Z; Ligand: 8CM; 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: 2h8z.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2H8Z; Ligand: 8CM; 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: 2h8z.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2H8Z; Ligand: 8CM; Similar sites found with APoc: 2
This union binding pocket(no: 3) in the query (biounit: 2h8z.bio1) has 76 residues
No: Leader PDB Ligand Sequence Similarity
1 6AGZ FMN 32.8691
2 6UFF FMN 41.5042
Pocket No.: 4; Query (leader) PDB : 2H8Z; Ligand: 8CM; 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: 2h8z.bio1) has 76 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2H8Z; Ligand: 8CM; Similar sites found with APoc: 3
This union binding pocket(no: 5) in the query (biounit: 2h8z.bio1) has 4 residues
No: Leader PDB Ligand Sequence Similarity
1 2IYA ZIO 3.62117
2 2IYA ZIO 3.62117
3 2DT9 THR 7.78443
Pocket No.: 6; Query (leader) PDB : 2H8Z; Ligand: 8CM; 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: 2h8z.bio1) has 4 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2H8Z; Ligand: FMN; Similar sites found with APoc: 2
This union binding pocket(no: 7) in the query (biounit: 2h8z.bio1) has 76 residues
No: Leader PDB Ligand Sequence Similarity
1 6AGZ FMN 32.8691
2 6UFF FMN 41.5042
Pocket No.: 8; Query (leader) PDB : 2H8Z; Ligand: FMN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 2h8z.bio1) has 76 residues
No: Leader PDB Ligand Sequence Similarity
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