Receptor
PDB id Resolution Class Description Source Keywords
3BW3 2.2 Å EC: 1.7.3.1 CRYSTAL STRUCTURES AND SITE-DIRECTED MUTAGENESIS STUDY OF NI OXIDASE FROM STREPTOMYCES ANSOCHROMOGENES STREPTOMYCES ANSOCHROMOGENES TIM BARREL OXIDOREDUCTASE DIOXYGENASE
Ref.: CRYSTAL STRUCTURE AND SITE-DIRECTED MUTAGENESIS OF NITROALKANE OXIDASE FROM STREPTOMYCES ANSOCHROMOGEN BIOCHEM.BIOPHYS.RES.COMMUN. V. 405 344 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:370;
 Valid;
 none;
 submit data
456.344 C17 H21 N4 O9 P Cc1cc...
MPD A:372;
A:373;
 Invalid;
Invalid;
 none;
none;
 submit data
118.174 C6 H14 O2 C[C@@...
NIE A:371;
 Valid;
 none;
 submit data
75.067 C2 H5 N O2 CC[N+...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3BW2 2.1 Å EC: 1.7.3.1 CRYSTAL STRUCTURES AND SITE-DIRECTED MUTAGENESIS STUDY OF NI OXIDASE FROM STREPTOMYCES ANSOCHROMOGENES STREPTOMYCES ANSOCHROMOGENES TIM BARREL OXIDOREDUCTASE DIOXYGENASE
Ref.: CRYSTAL STRUCTURE AND SITE-DIRECTED MUTAGENESIS OF NITROALKANE OXIDASE FROM STREPTOMYCES ANSOCHROMOGEN BIOCHEM.BIOPHYS.RES.COMMUN. V. 405 344 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3BW2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 3BW3 - NIE C2 H5 N O2 CC[N+](=O)....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3BW2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 3BW3 - NIE C2 H5 N O2 CC[N+](=O)....
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 (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: NIE; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 NIE 1 1
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: NIE; Similar ligands found: 247
No: Ligand Similarity coefficient
1 GLY 1.0000
2 ALA 1.0000
3 HAE 1.0000
4 MGX 1.0000
5 F3V 1.0000
6 HVB 1.0000
7 BXA 1.0000
8 AKR 1.0000
9 R3W 1.0000
10 GOA 1.0000
11 PPI 1.0000
12 FAH 1.0000
13 GLV 1.0000
14 J3K 0.9998
15 2A1 0.9992
16 NMU 0.9985
17 NHY 0.9983
18 F50 0.9974
19 AGU 0.9963
20 ATO 0.9961
21 TSZ 0.9951
22 2A3 0.9942
23 61G 0.9938
24 1BP 0.9857
25 NIS 0.9739
26 2OP 0.9725
27 OXL 0.9719
28 CP2 0.9706
29 AOA 0.9694
30 LAC 0.9693
31 BU4 0.9693
32 PYR 0.9688
33 OXM 0.9681
34 TCV 0.9681
35 BRP 0.9680
36 GOL 0.9677
37 GXV 0.9677
38 PXO 0.9669
39 NAK 0.9645
40 ALQ 0.9624
41 BAL 0.9619
42 DAL 0.9617
43 OXD 0.9614
44 3OH 0.9609
45 2MZ 0.9599
46 HBR 0.9595
47 4MZ 0.9593
48 5MP 0.9589
49 HGY 0.9586
50 1CB 0.9576
51 HBS 0.9575
52 BUA 0.9571
53 SAR 0.9565
54 GBL 0.9561
55 6SP 0.9554
56 BMD 0.9546
57 JZ6 0.9544
58 BAQ 0.9541
59 AXO 0.9539
60 5KX 0.9527
61 EGD 0.9525
62 1MZ 0.9524
63 3TR 0.9521
64 HOW 0.9519
65 2AI 0.9516
66 3MT 0.9512
67 PYM 0.9509
68 MEU 0.9507
69 3GR 0.9505
70 AMT 0.9502
71 EDO 0.9502
72 ACT 0.9499
73 BYZ 0.9495
74 BUO 0.9493
75 ATQ 0.9491
76 MTG 0.9488
77 MMU 0.9485
78 MR3 0.9480
79 3ZS 0.9472
80 ES3 0.9467
81 ACM 0.9467
82 3CL 0.9426
83 5Y9 0.9423
84 ETF 0.9417
85 CRD 0.9412
86 2HA 0.9407
87 SEY 0.9405
88 OSM 0.9394
89 PYZ 0.9384
90 CYS 0.9381
91 TF4 0.9378
92 BUB 0.9359
93 ABA 0.9358
94 BUQ 0.9350
95 SLP 0.9348
96 NOE 0.9346
97 IPA 0.9340
98 ALF 0.9334
99 9A4 0.9322
100 AF3 0.9320
101 MZY 0.9310
102 2PO 0.9298
103 TRI 0.9293
104 PZO 0.9291
105 BEF 0.9290
106 3BB 0.9277
107 IMD 0.9265
108 13D 0.9258
109 HSW 0.9253
110 CNH 0.9247
111 BXO 0.9232
112 HUH 0.9226
113 BRJ 0.9221
114 XAP 0.9206
115 QPT 0.9199
116 ITU 0.9195
117 2KT 0.9193
118 78T 0.9192
119 1AC 0.9188
120 VSO 0.9187
121 MZ0 0.9164
122 TB0 0.9148
123 0CL 0.9143
124 MSF 0.9140
125 THR 0.9133
126 SER 0.9126
127 DSN 0.9124
128 HYN 0.9123
129 MMQ 0.9122
130 D2P 0.9115
131 NVI 0.9113
132 XIX 0.9113
133 2RA 0.9106
134 DE2 0.9106
135 TAN 0.9104
136 DXX 0.9091
137 3BR 0.9089
138 FJO 0.9085
139 CEJ 0.9081
140 MB3 0.9077
141 3PY 0.9074
142 7EX 0.9073
143 HSL 0.9069
144 TMO 0.9066
145 39J 0.9064
146 DGY 0.9063
147 03W 0.9063
148 A3B 0.9061
149 DBB 0.9061
150 CYH 0.9054
151 CXL 0.9054
152 HIU 0.9052
153 0PY 0.9050
154 P1R 0.9045
155 KCS 0.9043
156 HAI 0.9043
157 KG7 0.9037
158 B20 0.9032
159 SMB 0.9031
160 L60 0.9023
161 HUI 0.9022
162 2HP 0.9021
163 BNZ 0.9013
164 4AX 0.9013
165 A2Q 0.9012
166 25T 0.9010
167 IPH 0.9008
168 BVG 0.9000
169 CHT 0.8999
170 DCE 0.8993
171 MCH 0.8992
172 24T 0.8991
173 03S 0.8990
174 PHZ 0.8986
175 9A7 0.8985
176 TBU 0.8980
177 MTD 0.8973
178 FPO 0.8972
179 BVC 0.8967
180 FW5 0.8966
181 DMG 0.8952
182 V1L 0.8949
183 1DH 0.8949
184 KSW 0.8945
185 LGA 0.8945
186 2IM 0.8941
187 PUT 0.8940
188 2EZ 0.8927
189 MLA 0.8926
190 GB 0.8924
191 2AP 0.8922
192 HRZ 0.8921
193 2PA 0.8919
194 3AP 0.8919
195 9PO 0.8916
196 8FH 0.8915
197 93B 0.8911
198 BTL 0.8911
199 HVK 0.8911
200 WOT 0.8908
201 FUS 0.8908
202 E60 0.8902
203 PO4 0.8899
204 HLT 0.8898
205 MMZ 0.8898
206 4AP 0.8898
207 MLI 0.8895
208 MBN 0.8895
209 PRI 0.8890
210 BF4 0.8888
211 ISU 0.8884
212 TAU 0.8882
213 8X3 0.8882
214 3HL 0.8881
215 HV2 0.8879
216 C2N 0.8879
217 DTI 0.8874
218 DCY 0.8866
219 GXE 0.8859
220 VN4 0.8859
221 ETX 0.8856
222 ETM 0.8855
223 XPO 0.8846
224 HVQ 0.8844
225 1SP 0.8841
226 2HE 0.8838
227 C5J 0.8835
228 PIH 0.8833
229 WO6 0.8831
230 PPF 0.8830
231 DSS 0.8827
232 COM 0.8811
233 3HR 0.8801
234 DMI 0.8801
235 HHN 0.8799
236 IVA 0.8790
237 8CL 0.8783
238 TAY 0.8768
239 AAE 0.8763
240 9SB 0.8762
241 HGW 0.8742
242 TTO 0.8728
243 9XN 0.8724
244 P7I 0.8705
245 SSN 0.8682
246 P2D 0.8632
247 280 0.8563
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3BW2; Ligand: FMN; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 3bw2.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 6BKA FMN 41.4634
2 2Z6I FMN 43.0723
3 2Z6I FMN 43.0723
Pocket No.: 2; Query (leader) PDB : 3BW2; 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: 3bw2.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
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