Receptor
PDB id Resolution Class Description Source Keywords
4C0X 1.5 Å EC: 1.7.-.- THE CRYSTAL STRUCUTURE OF PPAZOR IN COMPLEX WITH ANTHRAQUINO SULFONATE PSEUDOMONAS PUTIDA OXIDOREDUCTASE AZOREDUCTASE NAD(P)H QUINONE OXIDOREDUCTASE
Ref.: THE CRYSTAL STRUCTURE OF PSEUDOMONAS PUTIDA AZOR: T SITE REVISITED. FEBS J. V. 280 6643 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PG4 A:1206;
A:1205;
Invalid;
Invalid;
none;
none;
submit data
194.226 C8 H18 O5 C(COC...
GOL A:1204;
A:1203;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
AQN A:1202;
Valid;
none;
submit data
288.275 C14 H8 O5 S c1ccc...
FMN A:1201;
Valid;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4C0X 1.5 Å EC: 1.7.-.- THE CRYSTAL STRUCUTURE OF PPAZOR IN COMPLEX WITH ANTHRAQUINO SULFONATE PSEUDOMONAS PUTIDA OXIDOREDUCTASE AZOREDUCTASE NAD(P)H QUINONE OXIDOREDUCTASE
Ref.: THE CRYSTAL STRUCTURE OF PSEUDOMONAS PUTIDA AZOR: T SITE REVISITED. FEBS J. V. 280 6643 2013
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4C0W - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 4C0X - AQN C14 H8 O5 S c1ccc2c(c1....
3 4C14 - FD5 C42 H54 N9 O21 P S4 Cc1cc2c(cc....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4C0W - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 4C0X - AQN C14 H8 O5 S c1ccc2c(c1....
3 4C14 - FD5 C42 H54 N9 O21 P S4 Cc1cc2c(cc....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4C0W - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 4C0X - AQN C14 H8 O5 S c1ccc2c(c1....
3 4C14 - FD5 C42 H54 N9 O21 P S4 Cc1cc2c(cc....
4 1T5B - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 2Z9C - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 2Z9D - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 2D5I - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 2Z98 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 1V4B - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
10 2Z9B - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 3KEG - MRE C15 H15 N3 O2 CN(C)c1ccc....
12 3LT5 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 4N9Q - UQ1 C14 H18 O4 CC1=C(C(=O....
14 2V9C - MRE C15 H15 N3 O2 CN(C)c1ccc....
15 4N65 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
16 3R6W - NFZ C6 H6 N4 O4 c1cc(oc1C=....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AQN; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 AQN 1 1
2 11H 0.794118 0.975
3 7JB 0.530612 0.660377
Ligand no: 2; Ligand: FMN; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 9O9 0.574468 0.934211
4 RS3 0.571429 0.831169
5 FAD 0.543307 0.876543
6 FAS 0.543307 0.876543
7 FAE 0.539062 0.865854
8 UBG 0.534351 0.888889
9 5DD 0.475248 0.972603
10 LFN 0.475 0.643836
11 C3F 0.473684 0.74359
12 CF4 0.463918 0.734177
13 FAY 0.446043 0.864198
14 FNR 0.444444 0.909091
15 RFL 0.442857 0.845238
16 4LS 0.411215 0.875
17 1VY 0.406593 0.769231
18 DLZ 0.404494 0.782051
Similar Ligands (3D)
Ligand no: 1; Ligand: AQN; Similar ligands found: 291
No: Ligand Similarity coefficient
1 AZN 0.9603
2 RHN 0.9515
3 QNM 0.9444
4 KU1 0.9348
5 1EL 0.9333
6 UN9 0.9322
7 FNT 0.9265
8 8SK 0.9240
9 ADL 0.9235
10 E1K 0.9181
11 Q0K 0.9158
12 5XL 0.9151
13 OAL 0.9131
14 SDN 0.9109
15 CHQ 0.9083
16 ZSP 0.9076
17 M3F 0.9073
18 CX6 0.9070
19 68C 0.9068
20 1V4 0.9050
21 H4B 0.9049
22 GEN 0.9049
23 B2E 0.9035
24 1V3 0.9032
25 RGK 0.9020
26 NEO 0.9018
27 CUE 0.9010
28 LIG 0.9009
29 39Z 0.9006
30 A05 0.9005
31 1DR 0.8997
32 GW3 0.8995
33 4HG 0.8990
34 3WL 0.8988
35 NEU 0.8982
36 2J1 0.8980
37 NYJ 0.8973
38 OA4 0.8970
39 WG8 0.8969
40 E6Q 0.8967
41 EQU 0.8966
42 DX2 0.8961
43 HBI 0.8958
44 CR4 0.8957
45 F40 0.8957
46 LC1 0.8954
47 WLH 0.8953
48 AXX 0.8946
49 AP6 0.8943
50 EST 0.8943
51 BMZ 0.8941
52 NOM 0.8929
53 BIH 0.8927
54 J3Z 0.8927
55 CDJ 0.8920
56 6BK 0.8918
57 TCR 0.8918
58 1QV 0.8917
59 6DQ 0.8917
60 NKI 0.8917
61 5M2 0.8915
62 NDD 0.8913
63 S62 0.8912
64 5NN 0.8912
65 0OK 0.8911
66 A8D 0.8910
67 NRA 0.8907
68 5XM 0.8900
69 YE7 0.8899
70 W8L 0.8894
71 1YL 0.8893
72 H2W 0.8891
73 LFN 0.8888
74 OTA 0.8882
75 4QY 0.8881
76 BBP 0.8877
77 H2B 0.8875
78 120 0.8874
79 20D 0.8870
80 E9L 0.8868
81 4AB 0.8866
82 Z3R 0.8862
83 IQZ 0.8861
84 801 0.8859
85 9TF 0.8859
86 EMO 0.8858
87 DT7 0.8857
88 3UG 0.8856
89 16G 0.8854
90 19E 0.8854
91 OPA 0.8853
92 1CE 0.8853
93 BIO 0.8852
94 18E 0.8850
95 7L4 0.8849
96 3GX 0.8848
97 DFL 0.8836
98 IXM 0.8832
99 YZ9 0.8831
100 DX7 0.8831
101 M3W 0.8825
102 2WU 0.8818
103 HFT 0.8818
104 121 0.8816
105 HRM 0.8815
106 40N 0.8812
107 6JO 0.8812
108 P4L 0.8810
109 1V1 0.8808
110 RSV 0.8808
111 3F4 0.8806
112 LU2 0.8803
113 HRD 0.8802
114 272 0.8802
115 6QT 0.8801
116 NIF 0.8801
117 AGI 0.8800
118 IDZ 0.8800
119 5XK 0.8800
120 5V7 0.8798
121 47X 0.8797
122 5WT 0.8797
123 J1K 0.8796
124 124 0.8792
125 VT3 0.8791
126 97K 0.8790
127 DY9 0.8790
128 RDT 0.8790
129 2GQ 0.8790
130 52F 0.8785
131 17M 0.8784
132 9KZ 0.8784
133 2QU 0.8780
134 BHM 0.8780
135 6JM 0.8780
136 R18 0.8773
137 F5C 0.8771
138 PRL 0.8770
139 1TJ 0.8768
140 SZ5 0.8767
141 KMP 0.8766
142 X0T 0.8766
143 A73 0.8764
144 A63 0.8764
145 S98 0.8762
146 B61 0.8759
147 CG 0.8758
148 EES 0.8754
149 2IP 0.8754
150 2AN 0.8750
151 ECS 0.8749
152 6VW 0.8747
153 CU8 0.8745
154 PIQ 0.8745
155 NPS 0.8743
156 MQU 0.8742
157 K7H 0.8740
158 25F 0.8738
159 STR 0.8736
160 DHT 0.8736
161 NPX 0.8734
162 9CE 0.8734
163 JVD 0.8730
164 BRY 0.8729
165 QUE 0.8729
166 57D 0.8728
167 5VU 0.8728
168 5ER 0.8727
169 122 0.8727
170 62D 0.8724
171 4CN 0.8723
172 08C 0.8723
173 AO 0.8722
174 ESR 0.8721
175 5WW 0.8717
176 3JC 0.8715
177 TXQ 0.8713
178 KP2 0.8712
179 NG6 0.8711
180 CLI 0.8711
181 MBT 0.8709
182 2AX 0.8706
183 LUM 0.8706
184 4AU 0.8705
185 338 0.8704
186 D9Z 0.8701
187 DDC 0.8700
188 4ZF 0.8697
189 517 0.8696
190 0LA 0.8695
191 BX4 0.8693
192 7EH 0.8692
193 YEX 0.8691
194 1XS 0.8684
195 TES 0.8684
196 OLU 0.8683
197 AOM 0.8682
198 109 0.8678
199 EAE 0.8678
200 L3L 0.8677
201 1V8 0.8676
202 EZL 0.8676
203 JRO 0.8671
204 609 0.8671
205 O9Q 0.8670
206 22T 0.8670
207 BA5 0.8670
208 WV7 0.8668
209 ESM 0.8667
210 0SX 0.8667
211 9OF 0.8666
212 X8I 0.8666
213 YE6 0.8666
214 27F 0.8664
215 O9T 0.8663
216 NAR 0.8663
217 0DF 0.8661
218 5SD 0.8659
219 4NR 0.8659
220 O9Z 0.8658
221 KLV 0.8658
222 789 0.8657
223 6FB 0.8655
224 Q9T 0.8654
225 5SJ 0.8653
226 5OR 0.8653
227 PLO 0.8649
228 PQQ 0.8648
229 ITE 0.8648
230 CC6 0.8645
231 2V4 0.8643
232 1Q4 0.8642
233 26C 0.8642
234 UQ1 0.8640
235 JF8 0.8635
236 EAA 0.8634
237 0UL 0.8632
238 MYU 0.8631
239 6ZE 0.8629
240 MRI 0.8629
241 AOI 0.8628
242 TRP 0.8628
243 VUP 0.8624
244 AX1 0.8623
245 AFT 0.8622
246 LI7 0.8619
247 IQW 0.8617
248 1R5 0.8617
249 E92 0.8615
250 HH6 0.8613
251 EY2 0.8613
252 B52 0.8612
253 AOX 0.8612
254 S60 0.8608
255 GNV 0.8607
256 HNT 0.8607
257 1HP 0.8606
258 91F 0.8605
259 8M5 0.8604
260 FSE 0.8602
261 BGU 0.8597
262 N0Z 0.8596
263 EV2 0.8596
264 802 0.8594
265 2QV 0.8592
266 IDD 0.8592
267 HUL 0.8592
268 CZ0 0.8590
269 1V0 0.8584
270 AJ1 0.8583
271 4UM 0.8583
272 GZV 0.8581
273 ASD 0.8579
274 E98 0.8577
275 L6Y 0.8577
276 TRU 0.8575
277 T21 0.8573
278 ESZ 0.8571
279 M5A 0.8569
280 5WK 0.8567
281 8V8 0.8565
282 AJG 0.8562
283 ESJ 0.8559
284 79X 0.8556
285 B21 0.8540
286 Q7U 0.8538
287 E3U 0.8537
288 1UZ 0.8534
289 3SU 0.8530
290 A6W 0.8521
291 BJ4 0.8507
Ligand no: 2; Ligand: FMN; Similar ligands found: 10
No: Ligand Similarity coefficient
1 7O6 0.9670
2 4X4 0.8996
3 4LU 0.8884
4 E2U 0.8865
5 HDF 0.8834
6 AFQ 0.8817
7 E2X 0.8805
8 E89 0.8698
9 1WJ 0.8673
10 FZZ 0.8606
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4C0X; 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: 1) in the query (biounit: 4c0x.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4C0X; 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: 2) in the query (biounit: 4c0x.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4C0X; Ligand: AQN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4c0x.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4C0X; Ligand: AQN; 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: 4c0x.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
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