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Receptor
PDB id Resolution Class Description Source Keywords
4Q4K 1.44 Å EC: 1.13.12.16 CRYSTAL STRUCTURE OF NITRONATE MONOOXYGENASE FROM PSEUDOMONA AERUGINOSA PAO1 PSEUDOMONAS AERUGINOSA TIM BARREL NITRONATE MONOOXYGENASE FMN BINDING OXIDOREDUC
Ref.: THE COMBINED STRUCTURAL AND KINETIC CHARACTERIZATIO BACTERIAL NITRONATE MONOOXYGENASE FROM PSEUDOMONAS AERUGINOSA PAO1 ESTABLISHES NMO CLASS I AND II. J.BIOL.CHEM. V. 289 23764 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN B:401;
A:401;
Valid;
Valid;
none;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4Q4K 1.44 Å EC: 1.13.12.16 CRYSTAL STRUCTURE OF NITRONATE MONOOXYGENASE FROM PSEUDOMONA AERUGINOSA PAO1 PSEUDOMONAS AERUGINOSA TIM BARREL NITRONATE MONOOXYGENASE FMN BINDING OXIDOREDUC
Ref.: THE COMBINED STRUCTURAL AND KINETIC CHARACTERIZATIO BACTERIAL NITRONATE MONOOXYGENASE FROM PSEUDOMONAS AERUGINOSA PAO1 ESTABLISHES NMO CLASS I AND II. J.BIOL.CHEM. V. 289 23764 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4Q4K - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4Q4K - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4Q4K - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 3BW2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 3BW3 - NIE C2 H5 N O2 CC[N+](=O)....
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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4Q4K; Ligand: FMN; Similar sites found with APoc: 268
This union binding pocket(no: 1) in the query (biounit: 4q4k.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 4LUT DCS 1.12045
2 3LKF PC 1.33779
3 2Q3R FMN 1.40056
4 4RLQ 3SK 1.40056
5 5U97 PIT 1.40056
6 1UH4 GLC GLC GLC GLC GLC GLC 1.40056
7 6H45 QEI 1.53061
8 1DJN FMN 1.68067
9 3M89 GSP 1.68067
10 2HQM FAD 1.68067
11 1MO9 KPC 1.68067
12 1MO9 FAD 1.68067
13 3WGC PLG 1.75953
14 3GD8 GOL 1.79372
15 2R14 FMN 1.85676
16 2R14 TXD 1.85676
17 4HZO COA 1.88679
18 4M5P FMN 1.96078
19 1Y0Y L2O VAL VAL ASP 1.983
20 1US5 GLU 2.2293
21 3ATY FMN 2.2409
22 4BA5 PXG 2.2409
23 5TSH ADP 2.2409
24 3N9R TD3 2.28013
25 3C56 PH4 2.28013
26 4HDK 13X 2.29885
27 3IB1 IMN 2.31884
28 4A22 TD4 2.32558
29 2RDE C2E 2.39044
30 3LL5 IP8 2.40964
31 6BVE PGA 2.44898
32 4QNW FMN 2.52101
33 4TMC FMN 2.52101
34 4TMC HBA 2.52101
35 5L2R MLA 2.52101
36 2OEM 1AE 2.52101
37 3WMX THR 2.52101
38 1MVQ MMA 2.54237
39 2F7A BEZ 2.58621
40 6ACS CIT 2.71318
41 4BI7 PGA 2.72374
42 1VYP FMN 2.80112
43 1VYP TNF 2.80112
44 4E3Q PMP 2.80112
45 2GOU FMN 2.80112
46 2CUN 3PG 2.80112
47 2CJH AKG 2.80112
48 1SW0 PGA 2.82258
49 1LYX PGA 2.82258
50 3KIF GDL 2.83019
51 5C9J DAO 2.84698
52 3B0P FMN 2.85714
53 4HKP 16B 2.88462
54 4HKP TKW 2.88462
55 2E2P ADP 3.01003
56 5ZRR 9J3 3.01887
57 5XXS COA 3.0303
58 2OO0 PLP 3.08123
59 3W9Z FMN 3.10559
60 2C6Q NDP 3.1339
61 2C6Q IMP 3.1339
62 2GN3 MMA 3.1746
63 1QDS PGA 3.18725
64 1VKF CIT 3.19149
65 4FBL SPD 3.20285
66 1Z44 FMN 3.25444
67 1Z42 FMN 3.25444
68 1Z48 FMN 3.25444
69 1Z41 FMN 3.25444
70 5T52 NGA 3.30579
71 5EXK MET 3.32326
72 5MIT NAP 3.36391
73 5MIT FAD 3.36391
74 1C3X 8IG 3.38346
75 2QCD U5P 3.46154
76 3HQ9 OXL 3.47826
77 2ET1 GLV 3.48259
78 1RZM E4P 3.5503
79 3CV2 OXL 3.57143
80 1TRD PGH 3.6
81 1YFS ALA 3.64146
82 1SFF IK2 3.64146
83 3NB0 G6P 3.64146
84 4M52 FAD 3.64146
85 2YPI PGA 3.64372
86 3KRU FMN 3.79009
87 4NFE BEN 3.79747
88 4I9A NCN 3.81944
89 5ZI9 FLC 3.84615
90 4G86 BNT 3.87324
91 2Q3O FMN 3.92157
92 2BLE 5GP 3.92157
93 1M5W DXP 3.92157
94 4WZ6 ATP 3.92157
95 2TPI ILE VAL 3.93013
96 1NC2 DOE 4.0724
97 3C8F MT2 4.08163
98 1VHN FMN 4.08805
99 1W8S FBP 4.18251
100 1FDJ 13P 4.20168
101 1FDJ 2FP 4.20168
102 1ADO 13P 4.20168
103 1G51 AMP 4.20168
104 4XP7 FNR 4.33526
105 1OFD FMN 4.48179
106 1OFD AKG 4.48179
107 3OVR 5SP 4.48179
108 1GTE IUR 4.48179
109 1GTE FMN 4.48179
110 1OX5 1PR 4.48179
111 2P4S DIH 4.48179
112 5XFV FMN 4.49102
113 2PKA BEN 4.60526
114 2BQP GLC 4.70085
115 5TCI MLI 4.71014
116 4AOA IK2 4.7619
117 4XFR CIT 4.7619
118 1TE2 PGA 4.86726
119 3TAO PGH 4.86891
120 1YXM ADE 4.9505
121 3GAY P6T 4.95356
122 1YRB GDP 4.96183
123 4N02 FNR 5.04202
124 1O9P MLA 5.04202
125 4CIB 7UZ 5.04202
126 3RK1 ATP 5.06329
127 4CW5 FMN 5.06608
128 4O4Z N2O 5.19481
129 1VAY AZA 5.22648
130 5OCS FMN 5.32213
131 2ZRU FMN 5.32213
132 2RDT FMN 5.32213
133 2RDT 2RD 5.32213
134 1YQT ADP 5.32213
135 5YV5 ADP 5.32213
136 4NAE 1GP 5.33333
137 4N14 WR7 5.41401
138 3CV6 HXS 5.57276
139 4YMZ 13P 5.57769
140 1CZA G6P 5.60224
141 4UOX PLP 5.60224
142 5GJO PLP 5.60224
143 1VCO GLN 5.60224
144 4NMC 2OP 5.60224
145 5EYW PGA 5.62249
146 5N9Z CAP 5.7554
147 1JCM 137 5.79151
148 4TR9 ASP TRP ASN 5.88235
149 3VKC FPQ 5.94406
150 2BTM PGA 5.95238
151 1F76 FMN 5.95238
152 3E3U NVC 6.09137
153 3GLC R5P 6.1017
154 1UUO BRF 6.16247
155 1UUO ORO 6.16247
156 1UUO FMN 6.16247
157 5NGZ 2BG 6.16247
158 2VD9 EPC 6.16247
159 2VD9 IN5 6.16247
160 2FJK 13P 6.22951
161 1UJP CIT 6.27306
162 1CX9 NHP 6.34328
163 4ORM 2V6 6.44258
164 4ORM ORO 6.44258
165 4ORM FMN 6.44258
166 1TV5 FMN 6.44258
167 1S8G DAO 6.61157
168 1DBT U5P 6.69456
169 1WHT BZS 6.72269
170 6FYQ PLP 6.72269
171 1DQX BMP 6.74157
172 3UWV 2PG 6.89655
173 3VKX T3 6.89655
174 2BES RES 6.97674
175 3HF3 FMN 7.16332
176 2RI1 GLP 7.23404
177 2FLI DX5 7.27273
178 1KBJ FMN 7.28291
179 1KBI FMN 7.28291
180 1KBI PYR 7.28291
181 3CTL S6P 7.35931
182 3NZ1 3NY 7.66284
183 4BKS X6C 7.69231
184 1PS9 FMN 7.84314
185 2V68 CAP 7.85714
186 1IR2 CAP 7.85714
187 2V67 CAP 7.85714
188 4JIQ 1L5 8.12325
189 4JIQ FMN 8.12325
190 1ZFJ IMP 8.12325
191 1Q6O LG6 8.33333
192 3OIX FMN 8.4058
193 5LX9 OLB 8.46906
194 3AXK NDP 8.52713
195 1WDD CAP 8.59375
196 5AHM IMP 8.68347
197 5AHN IMP 8.68347
198 1GXU 2HP 8.79121
199 3MJY IJZ 8.95954
200 3MJY FMN 8.95954
201 2HSA FMN 8.96359
202 4A3U FMN 9.2437
203 4RF7 ARG 9.2437
204 1EP2 FMN 9.32476
205 1EP2 ORO 9.32476
206 1Z82 G3H 9.55224
207 1Z82 G3P 9.55224
208 1OVD ORO 9.6463
209 1OVD FMN 9.6463
210 1AL8 FMN 9.80392
211 1ICP FMN 9.80392
212 1AL8 DHP 9.80392
213 5A5W GUO 9.88142
214 3C3N FMN 9.9359
215 4EWN 0VR 10.2767
216 6BFG FMN 10.3641
217 1P4C FMN 10.3641
218 4WZH FMN 10.3641
219 3EXS 5RP 10.4072
220 1KKR 2AS 10.6443
221 1IXE COA 10.8753
222 5OLK DTP 10.9244
223 4JEJ 1GP 11.0656
224 5J5R IMP 11.3111
225 5J5R 6G1 11.3111
226 2H8Z 8CM 11.4206
227 2H8Z FMN 11.4206
228 1UYY BGC BGC 11.4504
229 1XXA ARG 11.5385
230 5G4J EXT 11.7647
231 1TL2 NDG 11.8644
232 5VJE GOS 12.0448
233 4IGH ORO 12.3249
234 4IGH FMN 12.3249
235 4IGH 1EA 12.3249
236 5TQZ GLC 12.6667
237 2Y88 2ER 12.7049
238 6DVH FMN 13.1653
239 4AF0 IMP 13.1653
240 2FKA BEF 13.1783
241 1PVN MZP 13.8298
242 4M1U A2G MBG 14.2857
243 2F6U CIT 14.5299
244 1ME8 RVP 14.5658
245 1TB3 FMN 15.3409
246 4IXH IMP 15.4062
247 2EFE GNH 15.4696
248 1GVF PGH 15.7343
249 1OYB HBA 15.75
250 1OYB FMN 15.75
251 4Z87 5GP 15.9664
252 1EIX BMQ 16.3265
253 3QH2 3NM 16.7421
254 1LES GLC FRU 17.3077
255 1LOB MMA 17.3077
256 4UTW RFW 18.3406
257 4UTU LRY 18.3406
258 1OFS SUC 18.75
259 1QD0 RR6 18.75
260 5CSS G3P 21.6814
261 4Z0G 5GP 28.8515
262 2NLI FMN 30.5322
263 2NLI LAC 30.5322
264 2Z6I FMN 43.6975
265 2Z6J FMN 45.098
266 5GVH FMN 45.6583
267 2GJN NIS 46.9512
268 2GJN FMN 46.9512
Pocket No.: 2; Query (leader) PDB : 4Q4K; Ligand: FMN; Similar sites found with APoc: 33
This union binding pocket(no: 2) in the query (biounit: 4q4k.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 5FBK TCR 1.68067
2 1C1X HFA 1.69014
3 5T63 ALA ALA ALA ALA 1.96078
4 4WCX MET 2.2409
5 4USF 6UI 2.30263
6 2F7A CCU 2.58621
7 1SJD NPG 2.80112
8 1ONX ASP 2.80112
9 1FWV SGA MAG FUC 2.98507
10 1M26 GAL A2G 3.00752
11 1XP8 AGS 3.08123
12 1DTL BEP 3.10559
13 2GN3 MAN 3.1746
14 5AJU RP5 3.28467
15 4F8L AES 3.44828
16 4YDS ATP 3.50877
17 4M52 M52 3.64146
18 1NC4 DOF 4.0724
19 1LVL FAD 4.20168
20 4AGS GSH 5.30786
21 4J56 FAD 5.36044
22 5O22 C3R 5.53633
23 3TW1 AHN 5.90717
24 4A59 AMP 6.16247
25 1UZH CAP 7.37705
26 1TZJ A3B 7.39645
27 2V6A CAP 7.85714
28 4IV9 TSR 10.3641
29 4JWX 1N4 10.7143
30 3ZZH NLG 11.0749
31 1UZD CAP 13.4328
32 3L6R MLI 18.7861
33 3L6C MLI 18.8791
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