Receptor
PDB id Resolution Class Description Source Keywords
2GJN 2.3 Å EC: 1.13.11.32 CRYSTAL STRUCTURE OF 2-NITROPROPANE DIOXYGENASE COMPLEXED WI SUBSTRATE PSEUDOMONAS AERUGINOSA PAO1 2-NITROPROPANE DIOXYGENASE FMN 2-NITROPROPANE SUBSTRATE OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF 2-NITROPROPANE DIOXYGENASE COM WITH FMN AND SUBSTRATE: IDENTIFICATION OF THE CATAL J.BIOL.CHEM. V. 281 18660 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:1904;
 Valid;
 none;
 submit data
456.344 C17 H21 N4 O9 P Cc1cc...
NIS A:500;
 Valid;
 none;
 submit data
89.093 C3 H7 N O2 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6E2A 2.2 Å EC: 1.13.11.32 CRYSTAL STRUCTURE OF NADH:QUINONE REDUCTASE PA1024 FROM PSEU AERUGINOSA PAO1 IN COMPLEX WITH NAD+ PSEUDOMONAS AERUGINOSA (STRAIN ATCC 1522644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 /ORGANISM_TAXID: 208964 NADH:QUINONE REDUCTASE QUINONE OXIDATIVE STRESS NAD+ COMPFLAVOPROTEIN OXIDOREDUCTASE
Ref.: STERIC HINDRANCE CONTROLS PYRIDINE NUCLEOTIDE SPECI A FLAVIN-DEPENDENT NADH:QUINONE OXIDOREDUCTASE. PROTEIN SCI. V. 28 167 2019
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2GJL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 2GJN - NIS C3 H7 N O2 CC(C)[N+](....
3 6E2A - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2GJL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 2GJN - NIS C3 H7 N O2 CC(C)[N+](....
3 6E2A - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5GVH - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 2GJL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 2GJN - NIS C3 H7 N O2 CC(C)[N+](....
4 6E2A - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
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: NIS; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 NIS 1 1
2 NO3 0.416667 0.6
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: NIS; Similar ligands found: 282
No: Ligand Similarity coefficient
1 PYR 1.0000
2 2OP 1.0000
3 ALQ 1.0000
4 ALA 1.0000
5 DAL 1.0000
6 LAC 1.0000
7 OXD 1.0000
8 5Y9 1.0000
9 OXL 1.0000
10 HGY 1.0000
11 OXM 1.0000
12 PYM 1.0000
13 BUO 1.0000
14 HBS 0.9962
15 HBR 0.9922
16 NAK 0.9912
17 FAH 0.9795
18 TF4 0.9780
19 GLV 0.9760
20 GLY 0.9748
21 ALF 0.9746
22 NIE 0.9739
23 GOA 0.9705
24 1AC 0.9701
25 PPI 0.9697
26 SER 0.9669
27 F3V 0.9635
28 DXX 0.9624
29 MB3 0.9610
30 CYS 0.9600
31 HVB 0.9598
32 DTI 0.9593
33 AGU 0.9578
34 DSN 0.9578
35 AKR 0.9576
36 HAE 0.9575
37 DMI 0.9572
38 AOA 0.9571
39 R3W 0.9569
40 HIU 0.9565
41 TSZ 0.9564
42 2KT 0.9551
43 MGX 0.9533
44 39J 0.9531
45 NHY 0.9523
46 KG7 0.9522
47 3OH 0.9517
48 DGY 0.9515
49 F50 0.9510
50 DE2 0.9507
51 BAL 0.9498
52 2RA 0.9495
53 03W 0.9494
54 ATO 0.9490
55 61G 0.9488
56 MMZ 0.9480
57 HUI 0.9480
58 B20 0.9479
59 TAY 0.9479
60 BNZ 0.9472
61 GOL 0.9471
62 DBB 0.9465
63 2A3 0.9464
64 0PY 0.9464
65 KSW 0.9462
66 BRP 0.9459
67 HSL 0.9448
68 BAQ 0.9438
69 PHZ 0.9430
70 NMU 0.9423
71 3PY 0.9421
72 4AX 0.9421
73 DCY 0.9417
74 BUA 0.9413
75 C2N 0.9412
76 A3B 0.9412
77 P1R 0.9410
78 SMB 0.9397
79 GBL 0.9394
80 ABA 0.9373
81 2A1 0.9365
82 3ZS 0.9365
83 HLT 0.9347
84 THR 0.9342
85 PPF 0.9338
86 MLI 0.9337
87 MLA 0.9330
88 BU4 0.9315
89 3MT 0.9307
90 BMD 0.9305
91 BUB 0.9298
92 SAR 0.9293
93 TCV 0.9289
94 IPH 0.9286
95 ETF 0.9284
96 6SP 0.9279
97 BXA 0.9269
98 ATQ 0.9263
99 J3K 0.9263
100 1AN 0.9261
101 BUQ 0.9260
102 93Q 0.9260
103 L89 0.9259
104 76X 0.9258
105 FP2 0.9257
106 1CB 0.9254
107 CAQ 0.9254
108 2AF 0.9251
109 OXE 0.9251
110 AMT 0.9250
111 3TR 0.9236
112 7EX 0.9229
113 PZO 0.9227
114 2AI 0.9219
115 HOW 0.9216
116 3GR 0.9215
117 92Z 0.9212
118 MR3 0.9209
119 8LG 0.9208
120 J1Z 0.9204
121 JZ0 0.9200
122 CP2 0.9200
123 A2Q 0.9193
124 XAP 0.9193
125 HV2 0.9192
126 9PO 0.9183
127 YAN 0.9182
128 2IM 0.9182
129 2MZ 0.9178
130 C5J 0.9176
131 1MZ 0.9168
132 HUH 0.9167
133 5MP 0.9166
134 BEW 0.9166
135 938 0.9165
136 MZY 0.9163
137 TRI 0.9160
138 IMD 0.9159
139 HSW 0.9157
140 MTG 0.9154
141 3BB 0.9153
142 4MZ 0.9152
143 2CH 0.9151
144 23W 0.9148
145 LGA 0.9137
146 GXV 0.9135
147 HTS 0.9126
148 HRZ 0.9122
149 3CL 0.9116
150 HVK 0.9112
151 HYN 0.9111
152 V1L 0.9107
153 2AP 0.9105
154 24T 0.9102
155 3AP 0.9094
156 1BP 0.9087
157 L60 0.9085
158 3HR 0.9081
159 LER 0.9079
160 MBN 0.9078
161 WOT 0.9075
162 4AP 0.9072
163 5KX 0.9071
164 HPY 0.9062
165 CYH 0.9057
166 MRY 0.9051
167 9A4 0.9049
168 MLM 0.9033
169 6X8 0.9023
170 JZ6 0.9023
171 DTL 0.9022
172 3ZQ 0.9017
173 CXL 0.9017
174 192 0.9014
175 2HA 0.9005
176 PXO 0.8998
177 CHT 0.8993
178 HAI 0.8989
179 E60 0.8988
180 EGD 0.8976
181 MZ0 0.8974
182 93B 0.8973
183 DCD 0.8972
184 280 0.8968
185 CEJ 0.8967
186 40O 0.8962
187 3HL 0.8957
188 BAE 0.8951
189 2HE 0.8949
190 8FH 0.8946
191 BYZ 0.8942
192 4XX 0.8940
193 8CL 0.8939
194 TMZ 0.8938
195 GXE 0.8935
196 ES3 0.8934
197 DMG 0.8933
198 TAN 0.8929
199 AAE 0.8928
200 XIX 0.8901
201 MEU 0.8898
202 ETM 0.8896
203 ITU 0.8896
204 26D 0.8893
205 PYZ 0.8883
206 IVA 0.8872
207 URA 0.8870
208 ODV 0.8865
209 VSO 0.8863
210 RP7 0.8862
211 H3M 0.8859
212 NVI 0.8859
213 LG3 0.8858
214 RCO 0.8853
215 DUC 0.8849
216 AKB 0.8845
217 CYT 0.8843
218 TMT 0.8840
219 SSN 0.8839
220 D2P 0.8838
221 TTO 0.8830
222 CRS 0.8829
223 HHN 0.8827
224 TFB 0.8825
225 8GF 0.8823
226 FOA 0.8814
227 FMS 0.8812
228 PRO 0.8812
229 MMU 0.8810
230 285 0.8804
231 4DX 0.8798
232 P2D 0.8795
233 PIH 0.8780
234 BVF 0.8776
235 LG5 0.8774
236 HSE 0.8774
237 PRI 0.8773
238 DTU 0.8770
239 JBN 0.8768
240 PRS 0.8767
241 CIG 0.8766
242 MSF 0.8765
243 PYC 0.8761
244 25T 0.8760
245 FCN 0.8758
246 8X3 0.8755
247 VAL 0.8755
248 TAU 0.8754
249 ICN 0.8744
250 SLP 0.8740
251 2PC 0.8737
252 MAK 0.8736
253 3CH 0.8734
254 TFS 0.8733
255 KIV 0.8731
256 DPR 0.8726
257 BVC 0.8720
258 BVG 0.8711
259 ALO 0.8706
260 EDO 0.8703
261 HGW 0.8701
262 1DH 0.8700
263 HGQ 0.8683
264 HVQ 0.8679
265 B3R 0.8678
266 1XX 0.8675
267 DTT 0.8674
268 POA 0.8656
269 IDH 0.8656
270 9X7 0.8655
271 ISU 0.8655
272 URF 0.8637
273 PAE 0.8635
274 73M 0.8627
275 WBU 0.8625
276 IQ0 0.8619
277 CSS 0.8612
278 HCS 0.8598
279 SMV 0.8576
280 MMQ 0.8533
281 T2C 0.8529
282 NEQ 0.8525
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6E2A; Ligand: FMN; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 6e2a.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 6BKA FMN 29.6407
2 2Z6J FMN 49.6988
3 2Z6J FMN 49.6988
Pocket No.: 2; Query (leader) PDB : 6E2A; 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: 6e2a.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6E2A; Ligand: NAD; Similar sites found with APoc: 1
This union binding pocket(no: 3) in the query (biounit: 6e2a.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
1 6BKA FMN 29.6407
Pocket No.: 4; Query (leader) PDB : 6E2A; Ligand: NAD; 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: 6e2a.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
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