Receptor
PDB id Resolution Class Description Source Keywords
3keg 2.1 Å EC: 1.7.-.- X-RAY CRYSTALLOGRAPHIC STRUCTURE OF A Y131F MUTANT OF PSEUDOMONAS AERUGINOSA AZOREDUCTASE IN COMPLEX WITH METHYL R ED PSEUDOMONAS AERUGINOSA Y131F AZOREDUCTASE METHYL RED FLAVOPROTEIN FMN NAD OXIDOREDUCTASE
Ref.: ROLE OF TYROSINE 131 IN THE ACTIVE SITE OF PAAZOR1, AN AZOREDUCTASE WITH SPECIFICITY FOR THE INFLAMMATORY BOWEL DISEASE PRODRUG BALSALAZIDE ACTA CRYSTALLOGR.,SECT.F V. 66 2 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:213;
B:213;
 Valid;
Valid;
 none;
none;
 submit data
456.344 C17 H21 N4 O9 P Cc1cc...
GOL A:216;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
MRE A:214;
A:215;
 Valid;
Valid;
 none;
none;
 submit data
269.299 C15 H15 N3 O2 CN(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4N65 1.82 Å EC: 1.7.-.- CRYSTAL STRUCTURE OF PAAZOR1 BOUND TO ANTHRAQUINONE-2-SULPHO PSEUDOMONAS AERUGINOSA AZOREDUCTASE QUINONE NAD(P)H QUINONE OXIDOREDUCTASE OXIDO
Ref.: IDENTIFICATION OF NAD(P)H QUINONE OXIDOREDUCTASE AC AZOREDUCTASES FROM P. AERUGINOSA: AZOREDUCTASES AND QUINONE OXIDOREDUCTASES BELONG TO THE SAME FMN-DEPE SUPERFAMILY OF ENZYMES. PLOS ONE V. 9 98551 2014
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3KEG - MRE C15 H15 N3 O2 CN(C)c1ccc....
2 3LT5 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 4N9Q - UQ1 C14 H18 O4 CC1=C(C(=O....
4 2V9C - MRE C15 H15 N3 O2 CN(C)c1ccc....
5 4N65 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 3R6W - NFZ C6 H6 N4 O4 c1cc(oc1C=....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3KEG - MRE C15 H15 N3 O2 CN(C)c1ccc....
2 3LT5 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 4N9Q - UQ1 C14 H18 O4 CC1=C(C(=O....
4 2V9C - MRE C15 H15 N3 O2 CN(C)c1ccc....
5 4N65 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 3R6W - NFZ C6 H6 N4 O4 c1cc(oc1C=....
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: 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
Ligand no: 2; Ligand: MRE; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 MRE 1 1
2 DMB 0.553571 0.682927
3 MHB 0.551724 0.675
4 MTB 0.52459 0.674419
5 NAB 0.421875 0.634146
Similar Ligands (3D)
Ligand no: 1; 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
Ligand no: 2; Ligand: MRE; Similar ligands found: 260
No: Ligand Similarity coefficient
1 A64 0.9505
2 JZ8 0.9467
3 1UR 0.9413
4 27F 0.9402
5 8E3 0.9395
6 1UT 0.9393
7 1UZ 0.9390
8 O53 0.9381
9 8E6 0.9370
10 1V8 0.9364
11 8EC 0.9357
12 1V0 0.9345
13 QC1 0.9342
14 GN5 0.9319
15 J5Z 0.9306
16 06R 0.9294
17 29F 0.9284
18 F1T 0.9280
19 W2E 0.9253
20 PNW 0.9251
21 1V1 0.9248
22 DFL 0.9242
23 20D 0.9235
24 A63 0.9225
25 147 0.9221
26 A73 0.9209
27 907 0.9200
28 F36 0.9193
29 NKI 0.9183
30 91F 0.9175
31 BO1 0.9164
32 AUY 0.9155
33 NU3 0.9150
34 801 0.9142
35 0NJ 0.9140
36 08C 0.9139
37 WLH 0.9138
38 PNJ 0.9130
39 334 0.9128
40 31F 0.9125
41 J45 0.9124
42 697 0.9120
43 6T5 0.9115
44 6X1 0.9115
45 J3B 0.9113
46 IY5 0.9112
47 25F 0.9110
48 TH1 0.9108
49 J2N 0.9105
50 1VG 0.9100
51 3WK 0.9097
52 CT7 0.9093
53 5WW 0.9091
54 XAV 0.9087
55 F08 0.9086
56 2ZI 0.9077
57 9C8 0.9073
58 STL 0.9068
59 SZ5 0.9066
60 NTI 0.9055
61 8M5 0.9052
62 U13 0.9038
63 5TU 0.9035
64 7FZ 0.9032
65 PNG 0.9032
66 041 0.9027
67 3F4 0.9027
68 E9L 0.9023
69 M3W 0.9023
70 6QX 0.9022
71 338 0.9020
72 PIT 0.9019
73 245 0.9012
74 6BK 0.9007
75 IMK 0.9001
76 205 0.9000
77 DFV 0.9000
78 3RL 0.8992
79 JNW 0.8991
80 RGK 0.8988
81 LI7 0.8987
82 244 0.8986
83 AV7 0.8984
84 CDJ 0.8982
85 NAR 0.8982
86 BMZ 0.8973
87 OSY 0.8972
88 2UV 0.8967
89 1UW 0.8966
90 LU2 0.8966
91 802 0.8961
92 AGI 0.8958
93 X2L 0.8954
94 GAL NPO 0.8949
95 3MI 0.8946
96 581 0.8946
97 97K 0.8946
98 135 0.8943
99 M16 0.8942
100 VT3 0.8941
101 MBE 0.8940
102 124 0.8937
103 6JP 0.8932
104 F18 0.8926
105 OAK 0.8915
106 122 0.8911
107 JFZ 0.8909
108 83D 0.8907
109 SNP 0.8905
110 3JD 0.8902
111 T5J 0.8898
112 120 0.8897
113 ECZ 0.8891
114 A26 0.8890
115 AV6 0.8885
116 NBZ GLA 0.8882
117 KHP 0.8881
118 UN4 0.8881
119 CR4 0.8877
120 GAL PHB 0.8874
121 MR4 0.8874
122 1SX 0.8873
123 EDZ 0.8872
124 3G5 0.8870
125 TVZ 0.8870
126 NQE 0.8869
127 123 0.8869
128 NX5 0.8867
129 5XM 0.8866
130 7FC 0.8859
131 68C 0.8858
132 BOS 0.8848
133 GA6 0.8845
134 J71 0.8841
135 MR5 0.8840
136 72H 0.8839
137 W8L 0.8836
138 F38 0.8830
139 H2W 0.8827
140 U55 0.8826
141 4P9 0.8819
142 121 0.8818
143 PIU 0.8811
144 4ZF 0.8811
145 LI4 0.8805
146 5LP 0.8803
147 S1C 0.8801
148 CJN 0.8801
149 IEE 0.8800
150 JKN 0.8799
151 7ZO 0.8799
152 FSE 0.8790
153 8XY 0.8780
154 U4J 0.8779
155 C3G 0.8777
156 28C 0.8776
157 S16 0.8776
158 WST 0.8775
159 H32 0.8775
160 CMG 0.8774
161 FBC 0.8774
162 UAY 0.8773
163 7GK 0.8771
164 BDE 0.8766
165 I0G 0.8765
166 CWE 0.8764
167 NFL 0.8763
168 MXM 0.8762
169 J2W 0.8761
170 MI2 0.8756
171 WF4 0.8748
172 D64 0.8744
173 RNP 0.8741
174 IW3 0.8740
175 23M 0.8735
176 RE2 0.8733
177 RPB 0.8733
178 QUE 0.8730
179 INI 0.8728
180 KVN 0.8727
181 F33 0.8726
182 57U 0.8725
183 P34 0.8724
184 KMP 0.8723
185 R3P 0.8718
186 WG8 0.8713
187 SGW 0.8712
188 LMZ 0.8707
189 136 0.8706
190 NX1 0.8703
191 GEN 0.8701
192 1Q1 0.8700
193 S13 0.8694
194 TVC 0.8694
195 3TI 0.8693
196 MR6 0.8690
197 NXY 0.8686
198 X8I 0.8685
199 LJ2 0.8683
200 DX8 0.8678
201 53X 0.8677
202 GYZ 0.8676
203 3K1 0.8676
204 P2C 0.8675
205 KVW 0.8675
206 O9T 0.8668
207 1UA 0.8667
208 LJ5 0.8666
209 KUQ 0.8665
210 OQR 0.8664
211 TFX 0.8663
212 T98 0.8660
213 J8D 0.8659
214 O9Z 0.8658
215 L43 0.8658
216 OAQ 0.8655
217 CMP 0.8653
218 BVB 0.8647
219 PJK 0.8645
220 G2V 0.8645
221 LJ1 0.8645
222 ATU 0.8644
223 IW5 0.8644
224 MBT 0.8643
225 LZ4 0.8637
226 NW1 0.8635
227 LWA 0.8634
228 ZAR 0.8631
229 67W 0.8628
230 BJ4 0.8622
231 KVQ 0.8622
232 3N0 0.8619
233 79X 0.8618
234 C4E 0.8615
235 F40 0.8611
236 ZEA 0.8611
237 ICD 0.8609
238 BGC BGC 0.8604
239 SDN 0.8604
240 3Q0 0.8603
241 196 0.8603
242 7G2 0.8599
243 EST 0.8594
244 WCU 0.8594
245 Q92 0.8589
246 PNA 0.8582
247 1V4 0.8580
248 3BE 0.8576
249 ESJ 0.8574
250 EBB 0.8572
251 QDR 0.8572
252 JFS 0.8567
253 V67 0.8562
254 ZTW 0.8551
255 9M9 0.8549
256 DH2 0.8541
257 7G0 0.8537
258 LZ7 0.8535
259 2OX 0.8534
260 2WU 0.8518
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4N65; 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: 4n65.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4N65; 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: 4n65.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4N65; 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: 4n65.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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