Receptor
PDB id Resolution Class Description Source Keywords
5CPN 1.8 Å EC: 1.6.99.1 CRYSTAL STRUCTURE OF XENA FROM PSEUDOMONAS PUTIDA IN COMPLEX NADH MIMIC (MAC) PSEUDOMONAS PUTIDA XENA MNADH MIMIC 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...
531 A:401;
B:401;
 Valid;
Valid;
 none;
none;
 submit data
217.307 C14 H19 N O CC(=O...
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: 531; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 531 1 1
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: 531; Similar ligands found: 331
No: Ligand Similarity coefficient
1 536 0.9935
2 VJJ 0.9813
3 RK4 0.9796
4 7VY 0.9657
5 0OO 0.9606
6 9X3 0.9467
7 GNW 0.9466
8 S7V 0.9437
9 EXG 0.9415
10 HLP 0.9370
11 P4T 0.9346
12 IM4 0.9335
13 HHV 0.9325
14 1ZC 0.9318
15 54F 0.9310
16 QTV 0.9295
17 C4E 0.9295
18 3AK 0.9289
19 A18 0.9262
20 R9G 0.9204
21 7ZO 0.9195
22 9W5 0.9190
23 BC3 0.9189
24 BZM 0.9178
25 7ZL 0.9173
26 FCW 0.9153
27 848 0.9151
28 N1Y 0.9151
29 KLS 0.9146
30 CBE 0.9143
31 QJA 0.9133
32 FPL 0.9132
33 WCU 0.9119
34 EMU 0.9119
35 B5A 0.9114
36 AEY 0.9108
37 LVB 0.9103
38 F63 0.9102
39 FNA 0.9102
40 0OP 0.9100
41 14W 0.9094
42 0OM 0.9093
43 TH4 0.9093
44 C0Y 0.9093
45 HA6 0.9093
46 12R 0.9092
47 0ON 0.9090
48 3EB 0.9089
49 NIY 0.9083
50 IWH 0.9082
51 LJ4 0.9081
52 ZMG 0.9075
53 3IP 0.9062
54 GJG 0.9062
55 A4V 0.9059
56 9E3 0.9058
57 ZEA 0.9056
58 LR2 0.9052
59 C0H 0.9051
60 AX8 0.9041
61 6DQ 0.9040
62 0QV 0.9039
63 3IB 0.9037
64 78P 0.9031
65 SCE 0.9031
66 4Z0 0.9029
67 6HO 0.9029
68 H35 0.9024
69 S8P 0.9020
70 NAL 0.9015
71 KWB 0.9012
72 FY8 0.9010
73 9JT 0.9008
74 50Q 0.9005
75 JF5 0.9004
76 TZM 0.9002
77 E9P 0.8998
78 ON1 0.8996
79 L5D 0.8992
80 6C9 0.8991
81 QTS 0.8991
82 M77 0.8986
83 PW1 0.8984
84 4VT 0.8982
85 TRP 0.8980
86 TQ3 0.8978
87 00G 0.8976
88 IQQ 0.8976
89 UN3 0.8972
90 VIB 0.8969
91 FUZ 0.8964
92 ZEZ 0.8962
93 W1G 0.8961
94 S0I 0.8960
95 2L1 0.8957
96 C4F 0.8951
97 NIP 0.8949
98 C53 0.8949
99 OJD 0.8947
100 833 0.8944
101 613 0.8943
102 ITW 0.8938
103 F40 0.8938
104 BMC 0.8937
105 4WF 0.8930
106 IQP 0.8930
107 YIH 0.8928
108 5O5 0.8928
109 HO6 0.8927
110 Q4G 0.8925
111 G8V 0.8915
112 6C5 0.8915
113 2D2 0.8913
114 Q5M 0.8911
115 AX4 0.8911
116 6J5 0.8910
117 AZY 0.8909
118 EXR 0.8902
119 4EU 0.8902
120 1Q4 0.8900
121 DTR 0.8893
122 TCW 0.8891
123 BB4 0.8886
124 AOJ 0.8886
125 ISJ 0.8885
126 KPV 0.8881
127 QME 0.8881
128 7W7 0.8876
129 NK5 0.8873
130 TPM 0.8870
131 XEV 0.8870
132 PTB 0.8868
133 EQW 0.8867
134 2KJ 0.8867
135 6DH 0.8862
136 6XC 0.8860
137 5TZ 0.8857
138 RGK 0.8854
139 VBC 0.8852
140 11X 0.8852
141 B41 0.8849
142 28A 0.8848
143 FT6 0.8848
144 MQS 0.8848
145 6NZ 0.8841
146 AVA 0.8839
147 I2E 0.8838
148 DBS 0.8834
149 LVP 0.8834
150 M2E 0.8833
151 DJL 0.8833
152 V15 0.8832
153 1OQ 0.8831
154 JSX 0.8828
155 PV4 0.8827
156 7PJ 0.8827
157 52F 0.8827
158 2L2 0.8826
159 2E5 0.8823
160 4Z1 0.8822
161 EAT 0.8820
162 2M7 0.8817
163 1A5 0.8815
164 69K 0.8814
165 RE4 0.8813
166 S7D 0.8811
167 TQ4 0.8811
168 4P8 0.8810
169 5WN 0.8810
170 92O 0.8810
171 6WR 0.8808
172 0OK 0.8807
173 L1T 0.8807
174 2P3 0.8806
175 NPX 0.8806
176 HX8 0.8805
177 QJ1 0.8804
178 4AF 0.8803
179 G14 0.8801
180 VFJ 0.8801
181 EYA 0.8801
182 54E 0.8800
183 AX5 0.8800
184 1YO 0.8794
185 3CX 0.8794
186 GZV 0.8793
187 ZZA 0.8787
188 API 0.8787
189 5PV 0.8785
190 4Z9 0.8782
191 HWH 0.8780
192 4FP 0.8780
193 NQ7 0.8779
194 J4K 0.8778
195 EYM 0.8778
196 5AV 0.8777
197 EF9 0.8775
198 LZ5 0.8773
199 68B 0.8773
200 5R9 0.8766
201 RPN 0.8764
202 RDV 0.8759
203 JA3 0.8758
204 SQV 0.8757
205 PPN 0.8755
206 1A6 0.8754
207 S0D 0.8754
208 FVY 0.8752
209 L2K 0.8751
210 G30 0.8750
211 BDJ 0.8746
212 5S9 0.8744
213 BVS 0.8742
214 BDO 0.8741
215 S1D 0.8741
216 IPL 0.8741
217 H75 0.8739
218 NPS 0.8739
219 C1E 0.8738
220 L12 0.8736
221 CMU 0.8732
222 0RY 0.8729
223 NXB 0.8729
224 1BY 0.8729
225 RKV 0.8728
226 MMS 0.8727
227 6H2 0.8726
228 0K7 0.8722
229 DFL 0.8719
230 RCV 0.8712
231 LFK 0.8711
232 3VW 0.8709
233 EUH 0.8707
234 SOJ 0.8706
235 9CE 0.8701
236 QC1 0.8700
237 LVY 0.8694
238 ERZ 0.8694
239 S7S 0.8694
240 6NJ 0.8693
241 GHQ 0.8692
242 2E4 0.8691
243 HXY 0.8691
244 D8Y 0.8689
245 CUH 0.8684
246 KYN 0.8683
247 H7S 0.8683
248 PHQ ALA 0.8683
249 96Z 0.8678
250 3QO 0.8676
251 3WN 0.8676
252 3WO 0.8676
253 SB7 0.8675
254 GGG 0.8673
255 4KN 0.8672
256 HBI 0.8671
257 H2B 0.8671
258 H4B 0.8671
259 2E6 0.8669
260 2H4 0.8667
261 GJB 0.8666
262 3N1 0.8666
263 XIF XYP 0.8666
264 A6Z 0.8665
265 F91 0.8664
266 VGS 0.8664
267 EYY 0.8664
268 XDL XYP 0.8662
269 CX4 0.8661
270 7EH 0.8659
271 XYP XYP 0.8654
272 KF5 0.8652
273 7G1 0.8651
274 XYP XDN 0.8651
275 QLI 0.8647
276 HPK 0.8646
277 TCC 0.8645
278 JOT 0.8644
279 0X2 0.8642
280 VIO 0.8640
281 ETV 0.8636
282 QKU 0.8634
283 3L1 0.8633
284 2N0 0.8633
285 2LT 0.8628
286 ONZ 0.8628
287 5AD 0.8626
288 5C1 0.8625
289 9PL 0.8621
290 6PR 0.8621
291 XYP XIF 0.8620
292 QUB 0.8620
293 DAH 0.8619
294 D1G 0.8614
295 AHL 0.8613
296 0GA 0.8612
297 YOF 0.8612
298 DIH 0.8610
299 5CQ 0.8609
300 C82 0.8608
301 TYR 0.8605
302 XDN XYP 0.8604
303 1KN 0.8601
304 LRT 0.8596
305 2JX 0.8594
306 HL6 0.8593
307 BFS 0.8591
308 1Q1 0.8586
309 1OU 0.8584
310 M01 0.8584
311 IMK 0.8576
312 SB9 0.8569
313 1HR 0.8567
314 6HP 0.8562
315 VFM 0.8560
316 CG 0.8559
317 6P3 0.8554
318 9KL 0.8551
319 MYT 0.8551
320 EV2 0.8549
321 A51 0.8548
322 HVE 0.8545
323 CHQ 0.8535
324 4JV 0.8534
325 PQT 0.8525
326 L21 0.8522
327 PNP 0.8518
328 PLR 0.8511
329 FZM 0.8508
330 T1N 0.8507
331 S0A 0.8505
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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