-->
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
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
Members (2)
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+](....
70% Homology Family (2)
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+](....
50% 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 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+](....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FMN; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAD 0.543307 0.876543
5 FAS 0.543307 0.876543
6 FAE 0.539062 0.865854
7 LFN 0.475 0.643836
8 C3F 0.473684 0.74359
9 CF4 0.463918 0.734177
10 FAY 0.446043 0.864198
11 FNR 0.444444 0.909091
12 RFL 0.442857 0.845238
13 4LS 0.411215 0.875
14 1VY 0.406593 0.769231
15 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 Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2GJN; Ligand: FMN; Similar sites found with APoc: 221
This union binding pocket(no: 1) in the query (biounit: 2gjn.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 1QDS PGA 1.19522
2 5W75 SUC 1.21951
3 4K6B GLU 1.24224
4 5CSS G3P 1.32743
5 4KCT FDP 1.52439
6 4EFH ADP 1.52439
7 3EAU NDP 1.52905
8 3EAU PDN 1.52905
9 1Q6I FK5 1.78571
10 4E3Q PMP 1.82927
11 1RZM PEP 1.82927
12 5A67 3PO 1.88679
13 3B0P FMN 2.13415
14 4RF7 ARG 2.13415
15 1FDJ 13P 2.13415
16 1FDJ 2FP 2.13415
17 2F6U CIT 2.13675
18 2EB5 OXL 2.24719
19 2FJK 13P 2.29508
20 3UWV 2PG 2.29885
21 3GLC R5P 2.37288
22 4YMZ 13P 2.39044
23 4TMC FMN 2.43902
24 3ATY FMN 2.43902
25 4TMC HBA 2.43902
26 2NSX IFM 2.43902
27 5OLK DTP 2.43902
28 2OEM 1AE 2.43902
29 3ESS 18N 2.6087
30 1DJN FMN 2.7439
31 1DE6 RNS 2.7439
32 1UY4 XYP XYP XYP XYP 2.75862
33 1Q6O LG6 2.77778
34 1EXB NDP 2.91262
35 3N9R TD3 2.9316
36 3C56 PH4 2.9316
37 5NGZ 2BG 3.04569
38 1PS9 FMN 3.04878
39 4Y4V DAL 3.04878
40 2EJU SAH 3.04878
41 2GOU FMN 3.04878
42 2G50 PYR 3.04878
43 4C1K PEP 3.05344
44 2BTM PGA 3.1746
45 1VYP FMN 3.35366
46 1VYP TNF 3.35366
47 3MJY IJZ 3.35366
48 4WCX MET 3.35366
49 4WZH FMN 3.35366
50 3MJY FMN 3.35366
51 5UXM PEP 3.35366
52 1VHN FMN 3.45912
53 3C3N FMN 3.52564
54 3EXS 5RP 3.61991
55 1SW0 PGA 3.62903
56 4A3U FMN 3.63128
57 1IGW PYR 3.65854
58 4A59 AMP 3.65854
59 2V7B BEZ 3.65854
60 4PLT NAI 3.65854
61 4PLT OXM 3.65854
62 3TAO PGH 3.74532
63 3H0L ADP 3.76569
64 3HF3 FMN 3.96341
65 4M5P FMN 3.96341
66 5X7Q GLC GLC 3.96341
67 4LIT AKG 3.96341
68 4JTA NAP 3.96341
69 2ZUX RAM 3.96341
70 2POC UD1 3.96341
71 1Q8V MAN MAN 3.96825
72 2HSA FMN 4.26829
73 4JIQ 1L5 4.26829
74 4JIQ FMN 4.26829
75 1CX9 NHP 4.26829
76 2AF6 BRU 4.26829
77 6C4A PYR 4.26829
78 4V15 PLP 4.26829
79 4PLG NAI 4.26829
80 4PLG OXM 4.26829
81 1TRD PGH 4.4
82 1UJP CIT 4.42804
83 4WZ6 ATP 4.48276
84 3OIX FMN 4.57317
85 4U8P FDA 4.57317
86 5EJL C2E 4.83871
87 1ICP FMN 4.87805
88 1F76 FMN 4.87805
89 4HE2 AMP 4.87805
90 3GAY P6T 4.95356
91 3QPB URA 4.96454
92 4N14 WR7 5.09554
93 2P39 SCR 5.16129
94 2Q3O FMN 5.18293
95 1UUO ORO 5.18293
96 1UUO BRF 5.18293
97 1UUO FMN 5.18293
98 1OYB HBA 5.18293
99 4IGH 1EA 5.18293
100 4IGH FMN 5.18293
101 4IGH ORO 5.18293
102 1OYB FMN 5.18293
103 5IM3 DTP 5.18293
104 1ITU CIL 5.18293
105 2YPI PGA 5.26316
106 5YAK YOF 5.30303
107 1VKF CIT 5.31915
108 5OCS FMN 5.4878
109 1Z44 FMN 5.4878
110 1Z48 FMN 5.4878
111 1Z42 FMN 5.4878
112 2RDT FMN 5.4878
113 1Z41 FMN 5.4878
114 2RDT 2RD 5.4878
115 2H8Z 8CM 5.4878
116 2H8Z FMN 5.4878
117 1GTE FMN 5.4878
118 1GTE IUR 5.4878
119 4Z3E GAL NGA GLA BGC GAL 5.55556
120 5EYW PGA 5.62249
121 3I54 CMP 5.62249
122 2PZE ATP 5.67686
123 4EWN 0VR 5.79268
124 4QNW FMN 5.79268
125 5J5R IMP 5.79268
126 5J5R 6G1 5.79268
127 2C6Q NDP 5.79268
128 2C6Q IMP 5.79268
129 4WBD CIT 5.79268
130 3KRU FMN 5.79268
131 5T63 ALA ALA ALA ALA 5.79268
132 3DER ALA LYS 5.7971
133 5XFV FMN 5.98802
134 2Q3R FMN 6.09756
135 5ZI9 FLC 6.09756
136 1YFS ALA 6.09756
137 1OVD ORO 6.10932
138 1OVD FMN 6.10932
139 3W9Z FMN 6.21118
140 1PVN MZP 6.40244
141 1ME8 RVP 6.40244
142 1ZFJ IMP 6.40244
143 2BLE 5GP 6.40244
144 5JJU AMP 6.40244
145 4I9A NCN 6.59722
146 4BI7 PGA 6.61479
147 1OFD FMN 6.70732
148 1OFD AKG 6.70732
149 5N9Z CAP 6.70732
150 2FLI DX5 6.81818
151 2NLI LAC 7.0122
152 2NLI FMN 7.0122
153 1KBJ FMN 7.0122
154 1KBI FMN 7.0122
155 1KBI PYR 7.0122
156 2R14 FMN 7.0122
157 4Z0G 5GP 7.0122
158 2R14 TXD 7.0122
159 4Z87 5GP 7.0122
160 6CZI 38E 7.14286
161 2ZRU FMN 7.31707
162 4N02 FNR 7.31707
163 4AF0 IMP 7.31707
164 2AWN ADP 7.31707
165 1JCM 137 7.33591
166 1TB3 FMN 7.62195
167 6BVE PGA 7.7551
168 1VBO MAN MAN MAN 8.05369
169 4CW5 FMN 8.23171
170 4FLP JQ1 8.40336
171 1LYX PGA 8.46774
172 6BFG FMN 8.53659
173 1P4C FMN 8.53659
174 1OX5 1PR 8.53659
175 5E9G GLV 8.53659
176 3HQP FDP 8.53659
177 6GMN F4E 8.65385
178 3OVR 5SP 8.77193
179 4XP7 FNR 8.84146
180 4ORM ORO 8.84146
181 4ORM FMN 8.84146
182 4ORM 2V6 8.84146
183 1TV5 ORO 8.84146
184 1TV5 FMN 8.84146
185 1OYF MHN 9.09091
186 6H45 QEI 9.14634
187 2V68 CAP 9.28571
188 5TCI MLI 9.7561
189 2PA7 TYD 9.92908
190 5AHM IMP 10.061
191 2OX9 GAL NAG FUC 10.7143
192 1AL8 FMN 10.9756
193 1GVF PGH 10.9756
194 1AL8 DHP 10.9756
195 5U97 PIT 11.2805
196 4JEJ 1GP 11.4754
197 6DVH FMN 11.5854
198 5VJE GOS 11.5854
199 1GXU 2HP 12.0879
200 5AHN IMP 12.4744
201 2ZL4 ALA ALA ALA ALA 12.7551
202 4UTU LRY 13.1004
203 4UTW RFW 13.1004
204 3VKC FPQ 13.6364
205 5A5W GUO 14.2292
206 2Y88 2ER 15.1639
207 2ZFZ ARG 15.1899
208 2NV2 GLN 15.6463
209 3QH2 3NM 17.1946
210 5X2N ALA 19.8171
211 1EP2 FMN 20.9003
212 1EP2 ORO 20.9003
213 4NAE 1GP 23.1111
214 4IXH IMP 25.3049
215 3CTL S6P 27.7056
216 6BKA FMN 30.1829
217 2QQC AG2 33.9623
218 4OGQ 7PH 35.4839
219 3BW2 FMN 40.8537
220 4Q4K FMN 46.9512
221 2Z6I FMN 49.3902
Pocket No.: 2; Query (leader) PDB : 2GJN; Ligand: NIS; Similar sites found with APoc: 261
This union binding pocket(no: 2) in the query (biounit: 2gjn.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO4 PIH None
2 1RL4 BRR None
3 5C2N NAG None
4 1QDS PGA 1.19522
5 5CSS G3P 1.32743
6 1EYQ NAR 1.35135
7 4KCT FDP 1.52439
8 4AGS GSH 1.52439
9 3CXO 1N5 1.52439
10 2JG1 TA6 1.82927
11 4E3Q PMP 1.82927
12 1RZM PEP 1.82927
13 5A67 3PO 1.88679
14 3B0P FMN 2.13415
15 1FDJ 13P 2.13415
16 1KYA XYD 2.13415
17 4RF7 ARG 2.13415
18 1FDJ 2FP 2.13415
19 4NWJ 3PG 2.13415
20 2EAE LBT 2.13415
21 2F6U CIT 2.13675
22 1TE2 PGA 2.21239
23 2EB5 OXL 2.24719
24 6EK3 OUL 2.26244
25 2FJK 13P 2.29508
26 3UWV 2PG 2.29885
27 3GLC R5P 2.37288
28 4YMZ 13P 2.39044
29 4TMC FMN 2.43902
30 3ATY FMN 2.43902
31 4TMC HBA 2.43902
32 2NSX IFM 2.43902
33 5OLK DTP 2.43902
34 2OEM 1AE 2.43902
35 5EXK MET 2.43902
36 2WH8 II2 2.43902
37 4RM0 FUC NDG GAL 2.53165
38 5NC1 NAG 2.53165
39 3ESS 18N 2.6087
40 6F5W KG1 2.7439
41 1TL2 NDG 2.7439
42 4WNP 3RJ 2.7439
43 1DJN FMN 2.7439
44 4XAR 40F 2.7439
45 1Q6O LG6 2.77778
46 2UVO NAG 2.92398
47 2UVO NDG 2.92398
48 3N9R TD3 2.9316
49 3C56 PH4 2.9316
50 5NGZ 2BG 3.04569
51 1PS9 FMN 3.04878
52 4PTN PYR 3.04878
53 4Y4V DAL 3.04878
54 1CT9 GLN 3.04878
55 2EJU SAH 3.04878
56 2GOU FMN 3.04878
57 2G50 PYR 3.04878
58 4C1K PEP 3.05344
59 4C6H HE2 3.09278
60 2BTM PGA 3.1746
61 1IK4 PGH 3.28947
62 1VYP FMN 3.35366
63 1VYP TNF 3.35366
64 3MJY IJZ 3.35366
65 4WCX MET 3.35366
66 4WZH FMN 3.35366
67 3MJY FMN 3.35366
68 6I6X H6B 3.35366
69 1VHN FMN 3.45912
70 3C3N FMN 3.52564
71 4MBY BGC SIA GAL 3.59712
72 1O5Q PYR 3.60656
73 3EXS 5RP 3.61991
74 1SW0 PGA 3.62903
75 4A3U FMN 3.63128
76 2V7B BEZ 3.65854
77 4A59 AMP 3.65854
78 3TAO PGH 3.74532
79 1DBT U5P 3.76569
80 3KIF GDL 3.77358
81 2E0N SAH 3.861
82 5OKU 0L1 3.89222
83 5M36 9SZ 3.93013
84 3HF3 FMN 3.96341
85 4M5P FMN 3.96341
86 5X7Q GLC GLC 3.96341
87 4LIT AKG 3.96341
88 2ZUX RAM 3.96341
89 5GS9 ARG 3.96341
90 2POC UD1 3.96341
91 2GNM MAN 3.96825
92 3KIH GDL 4.12371
93 2HSA FMN 4.26829
94 4JIQ 1L5 4.26829
95 4JIQ FMN 4.26829
96 1CX9 NHP 4.26829
97 2AF6 BRU 4.26829
98 1V6A TRE 4.26829
99 5C9P FUC 4.26829
100 4V15 PLP 4.26829
101 1C1D PHE 4.26829
102 1BW9 PPY 4.26829
103 3FDZ 3PG 4.28016
104 4YKI GLY 4.29688
105 1TRD PGH 4.4
106 5TED SKM 4.42478
107 1UJP CIT 4.42804
108 1EIX BMQ 4.4898
109 2P7Q GG6 4.51128
110 3OIX FMN 4.57317
111 4U8P UDP 4.57317
112 6DZN AE3 4.69484
113 1ICP FMN 4.87805
114 1F76 FMN 4.87805
115 3GAY P6T 4.95356
116 2CJU PHX 4.95868
117 3QPB URA 4.96454
118 4N14 WR7 5.09554
119 3DCJ THH 5.11628
120 2P39 SCR 5.16129
121 2Q3O FMN 5.18293
122 1UUO ORO 5.18293
123 1UUO FMN 5.18293
124 1UUO BRF 5.18293
125 4IGH FMN 5.18293
126 4IGH ORO 5.18293
127 4IGH 1EA 5.18293
128 1OYB HBA 5.18293
129 1OYB FMN 5.18293
130 5IM3 DTP 5.18293
131 1ITU CIL 5.18293
132 2YPI PGA 5.26316
133 5OCS FMN 5.4878
134 1Z44 FMN 5.4878
135 1Z48 FMN 5.4878
136 1Z42 FMN 5.4878
137 2RDT FMN 5.4878
138 1Z41 FMN 5.4878
139 2RDT 2RD 5.4878
140 2H8Z 8CM 5.4878
141 2H8Z FMN 5.4878
142 1GTE FMN 5.4878
143 1GTE IUR 5.4878
144 2YFO GLA 5.4878
145 2YFO GAL 5.4878
146 6AM8 TRP 5.4878
147 4Z3E GAL NGA GLA BGC GAL 5.55556
148 5EYW PGA 5.62249
149 4POS NAG SIA GAL 5.7554
150 4EWN 0VR 5.79268
151 4QNW FMN 5.79268
152 2C6Q IMP 5.79268
153 5J5R 6G1 5.79268
154 5J5R IMP 5.79268
155 2C6Q NDP 5.79268
156 4WBD CIT 5.79268
157 3KRU FMN 5.79268
158 5T63 ALA ALA ALA ALA 5.79268
159 3DER ALA LYS 5.7971
160 5XFV FMN 5.98802
161 1US5 GLU 6.05096
162 2Q3R FMN 6.09756
163 1YFS ALA 6.09756
164 5ZI9 FLC 6.09756
165 1OVD ORO 6.10932
166 1OVD FMN 6.10932
167 3W9Z FMN 6.21118
168 4DR9 BB2 6.25
169 1PVN MZP 6.40244
170 6GSG RCO 6.40244
171 1ME8 RVP 6.40244
172 1ZFJ IMP 6.40244
173 2BLE 5GP 6.40244
174 5JJU AMP 6.40244
175 3AI3 SOE 6.46388
176 4I9A NCN 6.59722
177 4BI7 PGA 6.61479
178 1OFD FMN 6.70732
179 1OFD AKG 6.70732
180 5N9Z CAP 6.70732
181 2FLI DX5 6.81818
182 2NLI FMN 7.0122
183 2NLI LAC 7.0122
184 1KBI PYR 7.0122
185 1KBI FMN 7.0122
186 1KBJ FMN 7.0122
187 2R14 FMN 7.0122
188 4Z0G 5GP 7.0122
189 2R14 TXD 7.0122
190 4Z87 5GP 7.0122
191 2ZRU FMN 7.31707
192 4N02 FNR 7.31707
193 4AF0 IMP 7.31707
194 2AWN ADP 7.31707
195 3GD8 GOL 7.31707
196 3ZVS MLI 7.5
197 3N8K D1X 7.55814
198 1TB3 FMN 7.62195
199 4TQK NAG 7.62195
200 6BVE PGA 7.7551
201 2CUN 3PG 7.92683
202 5MTE BB2 8.0292
203 1VBO MAN MAN MAN 8.05369
204 4CW5 FMN 8.23171
205 4FLP JQ1 8.40336
206 1LYX PGA 8.46774
207 4BQS K2Q 8.52273
208 6BFG FMN 8.53659
209 1P4C FMN 8.53659
210 1OX5 1PR 8.53659
211 3HQP FDP 8.53659
212 5E9G GLV 8.53659
213 1NE7 AGP 8.65052
214 3OVR 5SP 8.77193
215 4XP7 FNR 8.84146
216 4ORM 2V6 8.84146
217 4ORM FMN 8.84146
218 4ORM ORO 8.84146
219 1TV5 FMN 8.84146
220 1OYF MHN 9.09091
221 6H45 QEI 9.14634
222 2QCD U5P 9.23077
223 2V68 CAP 9.28571
224 5TCI MLI 9.7561
225 5AHM IMP 10.061
226 3IP6 PRO 10.3659
227 2OX9 GAL NAG FUC 10.7143
228 1AL8 FMN 10.9756
229 1GVF PGH 10.9756
230 1AL8 DHP 10.9756
231 5U97 PIT 11.2805
232 2NZU BG6 11.3636
233 4JEJ 1GP 11.4754
234 6DVH FMN 11.5854
235 5VJE GOS 11.5854
236 1GXU 2HP 12.0879
237 5AHN IMP 12.4744
238 2ZL4 ALA ALA ALA ALA 12.7551
239 1GPE FAD 12.8049
240 4UTU LRY 13.1004
241 4UTW RFW 13.1004
242 5FUS DAO 13.2404
243 5A7C 5D4 13.2743
244 3VKC FPQ 13.6364
245 5A5W GUO 14.2292
246 5X80 SAL 14.375
247 2Y88 2ER 15.1639
248 1H5R G1P 15.3584
249 3QH2 3NM 17.1946
250 3F4F UMP 20.3593
251 1EP2 FMN 20.9003
252 1EP2 ORO 20.9003
253 4NAE 1GP 23.1111
254 1WLJ U5P 23.8095
255 4IXH IMP 25.3049
256 3CTL S6P 27.7056
257 6BKA FMN 30.1829
258 4OGQ 7PH 35.4839
259 3BW2 FMN 40.8537
260 4Q4K FMN 46.9512
261 2Z6I FMN 49.3902
Pocket No.: 3; Query (leader) PDB : 2GJN; Ligand: FMN; Similar sites found with APoc: 3
This union binding pocket(no: 3) in the query (biounit: 2gjn.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 6FOG OXL 2.7439
2 3WIR BGC 3.04878
3 1N13 AG2 34.6154
Pocket No.: 4; Query (leader) PDB : 2GJN; 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: 4) in the query (biounit: 2gjn.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2GJN; Ligand: NIS; Similar sites found with APoc: 6
This union binding pocket(no: 5) in the query (biounit: 2gjn.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 5W75 SUC 1.21951
2 6FOG OXL 2.7439
3 3WIR BGC 3.04878
4 1H5S TMP 15.3584
5 2NV2 GLN 15.6463
6 1N13 AG2 34.6154
Pocket No.: 6; Query (leader) PDB : 2GJN; Ligand: NIS; 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: 2gjn.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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