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 1 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 1 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 3 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: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAS 0.543307 0.876543
5 FAD 0.543307 0.876543
6 FAE 0.539062 0.865854
7 DAL FAD PER 0.5 0.833333
8 LFN 0.475 0.643836
9 C3F 0.473684 0.74359
10 CF4 0.463918 0.734177
11 FAY 0.446043 0.864198
12 FNR 0.444444 0.909091
13 RFL 0.442857 0.845238
14 4LS 0.411215 0.875
15 1VY 0.406593 0.769231
16 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: 192
This union binding pocket(no: 1) in the query (biounit: 4q4k.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3LKF PC 0.01331 0.40706 1.33779
2 2Q3R FMN 0.000001158 0.57135 1.40056
3 4RLQ 3SK 0.005115 0.44601 1.40056
4 1UH4 GLC GLC GLC GLC GLC GLC 0.02148 0.40637 1.40056
5 1DJN FMN 0.00099 0.43278 1.68067
6 3M89 GSP 0.009914 0.4178 1.68067
7 2R14 FMN 0.00008124 0.46267 1.85676
8 2R14 TXD 0.00007791 0.43962 1.85676
9 4HZO COA 0.01255 0.42558 1.88679
10 4M5P FMN 0.0002472 0.46572 1.96078
11 1US5 GLU 0.01034 0.41692 2.2293
12 3ATY FMN 0.00001906 0.49839 2.2409
13 4BA5 PXG 0.01071 0.40872 2.2409
14 3N9R TD3 0.0003536 0.49385 2.28013
15 3C56 PH4 0.001612 0.4347 2.28013
16 4HDK 13X 0.0358 0.40154 2.29885
17 3IB1 IMN 0.0295 0.40601 2.31884
18 3LL5 IP8 0.01703 0.41944 2.40964
19 4QNW FMN 0.000004924 0.53818 2.52101
20 4TMC FMN 0.0001331 0.47275 2.52101
21 4TMC HBA 0.0001376 0.46386 2.52101
22 2OEM 1AE 0.01361 0.4111 2.52101
23 3WMX THR 0.01926 0.40615 2.52101
24 4BI7 PGA 0.00004608 0.54505 2.72374
25 1VYP FMN 0.00005305 0.47629 2.80112
26 1VYP TNF 0.00008337 0.47261 2.80112
27 2V6O FAD 0.02524 0.43099 2.80112
28 4E3Q PMP 0.009908 0.42192 2.80112
29 2GOU FMN 0.0004295 0.41284 2.80112
30 2CUN 3PG 0.03824 0.4037 2.80112
31 2CJH AKG 0.0155 0.40123 2.80112
32 1LYX PGA 0.000004119 0.57412 2.82258
33 1SW0 PGA 0.000007332 0.5696 2.82258
34 3B0P FMN 0.00000005084 0.65528 2.85714
35 4HKP 16B 0.00311 0.4259 2.88462
36 4HKP TKW 0.006679 0.40165 2.88462
37 2OO0 PLP 0.005088 0.42373 3.08123
38 3W9Z FMN 0.0000003311 0.60216 3.10559
39 2C6Q IMP 0.0001758 0.45957 3.1339
40 2GN3 MMA 0.005712 0.44915 3.1746
41 1QDS PGA 0.000003862 0.5912 3.18725
42 1VKF CIT 0.00335 0.45681 3.19149
43 4FBL SPD 0.0246 0.40604 3.20285
44 1Z44 FMN 0.000005268 0.56906 3.25444
45 1Z41 FMN 0.000007016 0.55621 3.25444
46 1Z48 FMN 0.000009698 0.5497 3.25444
47 1Z42 FMN 0.00002249 0.54602 3.25444
48 1C3X 8IG 0.03463 0.40587 3.38346
49 2QCD U5P 0.001979 0.43083 3.46154
50 2ET1 GLV 0.02617 0.41091 3.48259
51 1RZM E4P 0.0323 0.40229 3.5503
52 3CV2 OXL 0.0187 0.40551 3.57143
53 1TRD PGH 0.000008419 0.56669 3.6
54 1SFF IK2 0.004623 0.4148 3.64146
55 1YFS ALA 0.02594 0.4114 3.64146
56 2YPI PGA 0.000002433 0.60115 3.64372
57 3KRU FMN 0.00005711 0.43928 3.79009
58 4NFE BEN 0.0309 0.4066 3.79747
59 4I9A NCN 0.0007986 0.45645 3.81944
60 5MX4 HPA 0.02839 0.40811 3.86266
61 4G86 BNT 0.02092 0.40525 3.87324
62 2Q3O FMN 0.000007347 0.52532 3.92157
63 2BLE 5GP 0.0002721 0.45168 3.92157
64 1M5W DXP 0.01003 0.43069 3.92157
65 2TPI ILE VAL 0.009659 0.40731 3.93013
66 1NC2 DOE 0.03694 0.40238 4.0724
67 3C8F MT2 0.002489 0.47288 4.08163
68 1VHN FMN 0.00003151 0.53892 4.08805
69 1W8S FBP 0.01041 0.41292 4.18251
70 1ADO 13P 0.002934 0.40743 4.20168
71 1G51 AMP 0.04079 0.40034 4.20168
72 4XP7 FNR 0.0000001122 0.53938 4.33526
73 1OFD FMN 0.0000003954 0.49437 4.48179
74 1OFD AKG 0.000001124 0.49071 4.48179
75 3OVR 5SP 0.0002013 0.46524 4.48179
76 1GTE FMN 0.00004854 0.43619 4.48179
77 1GTE IUR 0.00004854 0.43619 4.48179
78 1OX5 1PR 0.0003481 0.43257 4.48179
79 2P4S DIH 0.02021 0.40271 4.48179
80 2PKA BEN 0.0216 0.41554 4.60526
81 1JN2 SFP 0.03003 0.40757 4.64135
82 2B4G FMN 0.00009145 0.46125 4.73186
83 4AOA IK2 0.01143 0.4074 4.7619
84 4XFR CIT 0.03066 0.40137 4.7619
85 1TE2 PGA 0.006615 0.44268 4.86726
86 3TAO PGH 0.000002809 0.59806 4.86891
87 1YXM ADE 0.01283 0.43208 4.9505
88 3GAY P6T 0.00076 0.44891 4.95356
89 1YRB GDP 0.004197 0.42761 4.96183
90 4N02 FNR 0.00002321 0.49495 5.04202
91 1O9P MLA 0.01398 0.41864 5.04202
92 4CIB 7UZ 0.03647 0.4031 5.04202
93 4CW5 FMN 0.0000000192 0.65703 5.06608
94 4O4Z N2O 0.008362 0.41953 5.19481
95 5OCS FMN 0.000001018 0.58052 5.32213
96 2RDT FMN 0.000006553 0.51216 5.32213
97 2RDT 2RD 0.00001029 0.47161 5.32213
98 2ZRU FMN 0.000003662 0.45953 5.32213
99 1YQT ADP 0.02455 0.41024 5.32213
100 4NAE 1GP 0.000007706 0.5978 5.33333
101 4N14 WR7 0.007565 0.44745 5.41401
102 4YMZ 13P 0.00001544 0.5692 5.57769
103 4UOX PLP 0.01014 0.41732 5.60224
104 1VCO GLN 0.02452 0.41025 5.60224
105 5EYW PGA 0.00001611 0.56827 5.62249
106 1JCM 137 0.003961 0.42491 5.79151
107 4TR9 ASP TRP ASN 0.01538 0.40485 5.88235
108 3VKC FPQ 0.003084 0.419 5.94406
109 2BTM PGA 0.00001474 0.57023 5.95238
110 1F76 FMN 0.00005252 0.47646 5.95238
111 3GLC R5P 0.002257 0.44902 6.1017
112 2VD9 IN5 0.01286 0.40501 6.16247
113 2FJK 13P 0.001274 0.46622 6.22951
114 1UJP CIT 0.002308 0.43555 6.27306
115 4ORM FMN 0.0001789 0.49559 6.44258
116 4ORM 2V6 0.0001789 0.49559 6.44258
117 1TV5 FMN 0.00007501 0.46444 6.44258
118 1S8G DAO 0.005056 0.43202 6.61157
119 1DBT U5P 0.003117 0.42585 6.69456
120 1WHT BZS 0.007911 0.44163 6.72269
121 1DQX BMP 0.005771 0.40431 6.74157
122 3UWV 2PG 0.001593 0.43123 6.89655
123 3VKX T3 0.01592 0.41575 6.89655
124 2BES RES 0.008401 0.4213 6.97674
125 3HF3 FMN 0.000005459 0.5307 7.16332
126 2RI1 GLP 0.02361 0.40977 7.23404
127 2FLI DX5 0.00005914 0.49219 7.27273
128 1KBJ FMN 0.000001267 0.54035 7.28291
129 1KBI PYR 0.000001646 0.52757 7.28291
130 3CTL S6P 0.002952 0.42328 7.35931
131 4BKS X6C 0.03346 0.40345 7.69231
132 1PS9 FMN 0.00004171 0.49381 7.84314
133 4JIQ 1L5 0.00003401 0.48391 8.12325
134 4JIQ FMN 0.00003401 0.48391 8.12325
135 1ZFJ IMP 0.0006315 0.45241 8.12325
136 1Q6O LG6 0.0009857 0.45678 8.33333
137 3OIX FMN 0.0001056 0.47262 8.4058
138 1GXU 2HP 0.009479 0.4306 8.79121
139 3MJY IJZ 0.00002478 0.50023 8.95954
140 3MJY FMN 0.00002478 0.45409 8.95954
141 2HSA FMN 0.000002584 0.5067 8.96359
142 4A3U FMN 0.00002545 0.46906 9.2437
143 1EP2 FMN 0.00002121 0.47898 9.32476
144 1EP2 ORO 0.00003651 0.43925 9.32476
145 1Z82 G3H 0.01934 0.41569 9.55224
146 1Z82 G3P 0.0242 0.41055 9.55224
147 1OVD FMN 0.00001418 0.51644 9.6463
148 1OVD ORO 0.00001418 0.44115 9.6463
149 1AL8 FMN 0.000001465 0.54878 9.80392
150 1ICP FMN 0.000005271 0.49445 9.80392
151 1AL8 DHP 0.000007737 0.48171 9.80392
152 5A5W GUO 0.0000435 0.50045 9.88142
153 3C3N FMN 0.0001276 0.41703 9.9359
154 4EWN 0VR 0.00001164 0.54604 10.2767
155 1P4C FMN 0.000001561 0.49898 10.3641
156 4WZH FMN 0.00003955 0.48133 10.3641
157 3EXS 5RP 0.0001971 0.50645 10.4072
158 1KKR 2AS 0.008165 0.43631 10.6443
159 4JEJ 1GP 0.000002169 0.59523 11.0656
160 4DSU BZI 0.02669 0.41225 11.6402
161 5G4J EXT 0.01178 0.40016 11.7647
162 1B57 PGH 0.0008513 0.47491 12.0448
163 4IGH ORO 0.00008344 0.51106 12.3249
164 4IGH FMN 0.00008344 0.51106 12.3249
165 4IGH 1EA 0.00008344 0.51106 12.3249
166 2WZ5 MET 0.0006665 0.49513 12.4183
167 2Y88 2ER 0.00001653 0.44054 12.7049
168 4AF0 IMP 0.00004369 0.49297 13.1653
169 2FKA BEF 0.01964 0.40374 13.1783
170 4M1U A2G MBG 0.01089 0.42734 14.2857
171 2F6U CIT 0.00002443 0.56723 14.5299
172 1ME8 RVP 0.0002558 0.40358 14.5658
173 1TB3 FMN 0.000002809 0.53494 15.3409
174 4IXH IMP 0.0001064 0.4725 15.4062
175 2EFE GNH 0.01038 0.40261 15.4696
176 1GVF PGH 0.0001277 0.52973 15.7343
177 1OYB FMN 0.00004051 0.48968 15.75
178 1OYB HBA 0.00005422 0.46974 15.75
179 1EIX BMQ 0.004923 0.42062 16.3265
180 3QH2 3NM 0.0003424 0.50737 16.7421
181 1LES GLC FRU 0.004948 0.45156 17.3077
182 1LOB MMA 0.03014 0.40149 17.3077
183 4UTU LRY 0.000123 0.50429 18.3406
184 4UTW RFW 0.0002154 0.41065 18.3406
185 1QD0 RR6 0.02262 0.40031 18.75
186 5CSS G3P 0.000008675 0.43849 21.6814
187 2NLI FMN 0.000001162 0.55291 30.5322
188 2NLI LAC 0.00000309 0.50976 30.5322
189 2Z6I FMN 0.00000000001721 0.76054 43.6975
190 2Z6J FMN 0.000000000002614 0.72115 45.098
191 2GJN FMN 0.00000000005579 0.71243 46.9512
192 2GJN NIS 0.00000000003863 0.69152 46.9512
Pocket No.: 2; Query (leader) PDB : 4Q4K; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4q4k.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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