Receptor
PDB id Resolution Class Description Source Keywords
5CPL 1.57 Å EC: 1.6.99.1 THE CRYSTAL STRUCTURE OF XENOBIOTIC REDUCTASE A (XENA) FROM PSEUDOMONAS PUTIDA IN COMPLEX WITH A NICOTINAMIDE MIMIC (MN PSEUDOMONAS PUTIDA REDUCTASE NICOTINAMIDE MIMIC BIOMIMETIC 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
CA B:402;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
536 B:401;
A:401;
Valid;
Valid;
none;
none;
Kd < 25 uM
216.279 C13 H16 N2 O c1ccc...
FNR A:402;
B:403;
Valid;
Valid;
none;
none;
submit data
458.36 C17 H23 N4 O9 P Cc1cc...
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: 536; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 536 1 1
2 XEN 0.45283 0.869565
Ligand no: 2; 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
Similar Ligands (3D)
Ligand no: 1; Ligand: 536; Similar ligands found: 297
No: Ligand Similarity coefficient
1 531 0.9935
2 RK4 0.9902
3 VJJ 0.9865
4 7VY 0.9661
5 0OO 0.9590
6 F63 0.9427
7 A18 0.9420
8 N1Y 0.9415
9 EXG 0.9409
10 GNW 0.9401
11 BZM 0.9370
12 9X3 0.9364
13 0OP 0.9358
14 S7V 0.9337
15 WCU 0.9335
16 8CV 0.9327
17 R9G 0.9309
18 3AK 0.9303
19 IM4 0.9302
20 HA6 0.9287
21 EVO 0.9265
22 TH4 0.9262
23 2L1 0.9254
24 FNA 0.9242
25 IWH 0.9221
26 NFZ 0.9214
27 HLP 0.9195
28 KPV 0.9191
29 LI4 0.9191
30 S8P 0.9185
31 3IB 0.9184
32 QTV 0.9182
33 7ZL 0.9182
34 MH5 0.9182
35 JGY 0.9178
36 B5A 0.9172
37 EMU 0.9168
38 BC3 0.9165
39 CUT 0.9159
40 AEY 0.9156
41 92O 0.9153
42 IQQ 0.9151
43 KLS 0.9148
44 QTS 0.9143
45 9E3 0.9138
46 0QV 0.9129
47 F91 0.9127
48 0OM 0.9123
49 AX8 0.9121
50 C0Y 0.9111
51 H35 0.9111
52 PW1 0.9109
53 ZEA 0.9107
54 00G 0.9095
55 6C9 0.9092
56 TZM 0.9090
57 PTB 0.9087
58 7ZO 0.9087
59 12R 0.9086
60 2L2 0.9079
61 LR2 0.9075
62 EQA 0.9071
63 9JT 0.9068
64 DE7 0.9065
65 HHV 0.9061
66 4EU 0.9060
67 AX4 0.9059
68 54F 0.9056
69 3IP 0.9047
70 56N 0.9042
71 TRP 0.9039
72 ZMG 0.9033
73 C4F 0.9027
74 6C5 0.9020
75 848 0.9020
76 ISC 0.9013
77 HO6 0.9008
78 NAL 0.9006
79 CBE 0.9005
80 DBS 0.9002
81 ASE 0.8998
82 LJ4 0.8996
83 NIY 0.8986
84 FUZ 0.8985
85 S0I 0.8981
86 OJD 0.8974
87 C0H 0.8973
88 A4V 0.8972
89 5O5 0.8964
90 ITW 0.8962
91 6J5 0.8962
92 JF5 0.8957
93 GJG 0.8954
94 MQS 0.8954
95 DTR 0.8950
96 ALA PHE 0.8950
97 YIH 0.8949
98 IQP 0.8946
99 M77 0.8942
100 AVA 0.8941
101 4WF 0.8938
102 WVV 0.8936
103 0QA 0.8935
104 4VT 0.8934
105 1A6 0.8933
106 6HO 0.8931
107 NIP 0.8927
108 ISJ 0.8924
109 50Q 0.8922
110 FY8 0.8922
111 1Q4 0.8920
112 FPL 0.8919
113 0ON 0.8918
114 TCW 0.8910
115 9W5 0.8909
116 SCE 0.8908
117 3IL 0.8907
118 QJA 0.8902
119 MUK 0.8901
120 M2E 0.8900
121 4FP 0.8898
122 CT0 0.8896
123 ZEZ 0.8894
124 FVY 0.8892
125 RVE 0.8892
126 Q5M 0.8890
127 11X 0.8888
128 BB4 0.8878
129 SOJ 0.8876
130 68B 0.8876
131 4P8 0.8874
132 QUB 0.8873
133 F0C 0.8868
134 AX5 0.8867
135 6DQ 0.8865
136 KCH 0.8865
137 I2E 0.8863
138 FCW 0.8857
139 RNK 0.8856
140 C1E 0.8853
141 14W 0.8851
142 OA1 0.8844
143 API 0.8841
144 NPS 0.8841
145 BXZ 0.8838
146 LVP 0.8837
147 7PJ 0.8837
148 A7Q 0.8836
149 5V0 0.8836
150 EYM 0.8835
151 TQ4 0.8834
152 RE4 0.8834
153 5TO 0.8833
154 EYA 0.8831
155 VIB 0.8829
156 DI9 0.8828
157 C6Z 0.8825
158 ONZ 0.8823
159 D8Y 0.8818
160 6DH 0.8817
161 TPM 0.8817
162 4Z9 0.8815
163 CQW 0.8815
164 EQW 0.8804
165 AZY 0.8803
166 NPX 0.8802
167 CH8 0.8800
168 CMU 0.8800
169 TQ3 0.8799
170 KWB 0.8797
171 3EB 0.8797
172 EYY 0.8796
173 69K 0.8792
174 KYN 0.8792
175 4Z0 0.8791
176 5WN 0.8791
177 PZX 0.8788
178 0RY 0.8786
179 1OQ 0.8782
180 AMR 0.8781
181 GZ2 0.8780
182 4AF 0.8780
183 2P3 0.8775
184 NQ7 0.8766
185 4KN 0.8764
186 5S9 0.8761
187 6FR 0.8761
188 FT6 0.8761
189 HBI 0.8759
190 FCD 0.8756
191 I0D 0.8753
192 22T 0.8753
193 DJL 0.8753
194 H4B 0.8751
195 SFY 0.8750
196 VBC 0.8747
197 0QX 0.8746
198 CX4 0.8743
199 OSB 0.8740
200 YTZ 0.8738
201 TCC 0.8737
202 613 0.8728
203 VFJ 0.8718
204 MYT 0.8716
205 Q4G 0.8715
206 IXG 0.8715
207 3QO 0.8712
208 DYZ 0.8711
209 GGG 0.8710
210 H75 0.8707
211 P2L 0.8706
212 IOP 0.8706
213 EUH 0.8705
214 LRT 0.8700
215 7N8 0.8699
216 GJB 0.8697
217 JSX 0.8695
218 ERZ 0.8690
219 NRG 0.8689
220 L1T 0.8689
221 96Z 0.8684
222 SQV 0.8676
223 G14 0.8676
224 G30 0.8672
225 E9P 0.8671
226 AKD 0.8670
227 ZYV 0.8669
228 QME 0.8669
229 0X2 0.8668
230 0GA 0.8668
231 9JH 0.8664
232 6WR 0.8662
233 NIR 0.8661
234 2N0 0.8661
235 J4K 0.8661
236 3VW 0.8659
237 1SF 0.8658
238 2BI 0.8655
239 EAT 0.8654
240 PPN 0.8652
241 LZ5 0.8650
242 XYP XYP 0.8648
243 BSA 0.8647
244 7G1 0.8644
245 JA3 0.8643
246 54E 0.8640
247 8RK 0.8640
248 RKY 0.8640
249 KHP 0.8639
250 H2B 0.8639
251 AJD 0.8639
252 0K7 0.8636
253 C82 0.8636
254 0QR 0.8628
255 2M7 0.8628
256 LFQ 0.8627
257 S7D 0.8626
258 RKN 0.8625
259 BDJ 0.8624
260 CU0 0.8617
261 2E5 0.8616
262 5TZ 0.8615
263 HL6 0.8613
264 I58 0.8613
265 MBY 0.8612
266 FYR 0.8611
267 AOJ 0.8610
268 RDY 0.8604
269 0FS 0.8598
270 7BX 0.8594
271 ETV 0.8590
272 ET0 0.8585
273 PFT 0.8584
274 DFL 0.8583
275 KF5 0.8583
276 GB1 0.8582
277 HX8 0.8582
278 QLI 0.8580
279 AUY 0.8575
280 C53 0.8575
281 X29 0.8574
282 S0F 0.8570
283 PMM 0.8564
284 XIF XYP 0.8563
285 IAG 0.8561
286 D1G 0.8560
287 5F4 0.8560
288 XYP XIF 0.8558
289 SB7 0.8556
290 22F 0.8547
291 QC1 0.8546
292 2O8 0.8543
293 PHQ DAL 0.8534
294 HSA 0.8533
295 IMQ 0.8532
296 AHL 0.8531
297 LIT 0.8529
Ligand no: 2; 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
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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