Receptor
PDB id Resolution Class Description Source Keywords
2r14 1.4 Å EC: 1.-.-.- STRUCTURE OF MORPHINONE REDUCTASE IN COMPLEX WITH TETRAHYDRONAD PSEUDOMONAS PUTIDA H-TUNNELLING FLAVOPROTEIN NADH MORPHINONE REDUCTASE HYDRIDE TRANSFER OXIDOREDUCTASE
Ref.: MUTAGENESIS OF MORPHINONE REDUCTASE INDUCES MULTIPLE REACTIVE CONFIGURATIONS AND IDENTIFIES POTENTIAL AMBIGUITY IN KINETIC ANALYSIS OF ENZYME TUNNELING MECHANISMS. J.AM.CHEM.SOC. V. 129 13949 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:401;
 Valid;
 none;
 submit data
456.344 C17 H21 N4 O9 P Cc1cc...
TXD A:600;
 Valid;
 none;
 Kd = 0.63 mM
667.457 C21 H31 N7 O14 P2 c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2R14 1.4 Å EC: 1.-.-.- STRUCTURE OF MORPHINONE REDUCTASE IN COMPLEX WITH TETRAHYDRONAD PSEUDOMONAS PUTIDA H-TUNNELLING FLAVOPROTEIN NADH MORPHINONE REDUCTASE HYDRIDE TRANSFER OXIDOREDUCTASE
Ref.: MUTAGENESIS OF MORPHINONE REDUCTASE INDUCES MULTIPLE REACTIVE CONFIGURATIONS AND IDENTIFIES POTENTIAL AMBIGUITY IN KINETIC ANALYSIS OF ENZYME TUNNELING MECHANISMS. J.AM.CHEM.SOC. V. 129 13949 2007
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 383 families.
1 2R14 Kd = 0.63 mM TXD C21 H31 N7 O14 P2 c1nc(c2c(n....
2 3GX9 - TXD C21 H31 N7 O14 P2 c1nc(c2c(n....
3 1GWJ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 337 families.
1 2R14 Kd = 0.63 mM TXD C21 H31 N7 O14 P2 c1nc(c2c(n....
2 3GX9 - TXD C21 H31 N7 O14 P2 c1nc(c2c(n....
3 1GWJ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (75)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1H60 Kd = 20 uM STR C21 H30 O2 CC(=O)[C@H....
2 3P7Y - P7Y C8 H7 N O3 c1ccc(c(c1....
3 1H50 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 3P67 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 3KFT - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
6 1VYP Kd = 0.07 uM TNF C6 H3 N3 O7 c1c(cc(c(c....
7 3P74 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 1GVQ - A2Q C6 H8 O C1CC=CC(=O....
9 5LGX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
10 2ABA Kd = 0.7 uM STR C21 H30 O2 CC(=O)[C@H....
11 6GIA - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
12 6GI7 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 1VYS Kd = 0.24 uM TNF C6 H3 N3 O7 c1c(cc(c(c....
14 1GVO - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
15 3P81 - P81 C8 H7 N O3 c1cc(ccc1/....
16 5LGZ - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
17 3P62 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
18 6GI9 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
19 3P82 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
20 1GVR - TNL C7 H5 N3 O6 Cc1c(cc(cc....
21 1H63 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
22 1H62 Kd = 17 uM ANB C19 H24 O2 C[C@]12CC[....
23 1GVS - TNF C6 H3 N3 O7 c1c(cc(c(c....
24 1H61 Kd = 13 uM PDN C21 H26 O5 C[C@]12CC(....
25 3P80 - P80 C8 H7 N O3 c1cc(cc(c1....
26 2ABB - IPA C3 H8 O CC(C)O
27 6GI8 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
28 1VYR Kd = 5.4 uM TNF C6 H3 N3 O7 c1c(cc(c(c....
29 1H51 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
30 2GQ9 - HBA C7 H6 O2 c1cc(ccc1C....
31 2GQ8 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
32 2GOU - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
33 2GQA - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
34 2HS8 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
35 2HS6 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
36 3HGO - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
37 2HSA - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
38 3HGS - PHB C7 H6 O3 c1cc(ccc1C....
39 1OYB - HBA C7 H6 O2 c1cc(ccc1C....
40 1OYC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
41 1BWK - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
42 1OYA - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
43 6AGZ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
44 4M5P - MLA C3 H4 O4 C(C(=O)O)C....
45 4TMB - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
46 4TMC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
47 6S32 - BAM C7 H9 N2 c1ccc(cc1)....
48 1ICS - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
49 3HGR - PHB C7 H6 O3 c1cc(ccc1C....
50 1ICP - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
51 1ICQ - OPD C18 H28 O3 CCC=CC[C@@....
52 3ATY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
53 3ATZ - HBA C7 H6 O2 c1cc(ccc1C....
54 6UFF - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
55 6MYW - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
56 6O08 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
57 1Q45 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
58 2Q3O - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
59 2R14 Kd = 0.63 mM TXD C21 H31 N7 O14 P2 c1nc(c2c(n....
60 3GX9 - TXD C21 H31 N7 O14 P2 c1nc(c2c(n....
61 1GWJ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
62 1VJI - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
63 2Q3R - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
64 4JIQ Kd = 0.73 mM 1L5 C9 H9 N O2 C/C(=CN(=O....
65 4JIP - HBA C7 H6 O2 c1cc(ccc1C....
66 4JIC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
67 5N6G - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
68 4QNW - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
69 6S31 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70 6S23 - KSW C6 H6 O CC1=CC=CC1....
71 6S0G - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
72 4RNX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
73 4RNV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
74 4RNW - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
75 4A3U - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
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: TXD; Similar ligands found: 276
No: Ligand ECFP6 Tc MDL keys Tc
1 TXD 1 1
2 TXP 0.796296 0.986842
3 TXE 0.6875 0.973684
4 A2D 0.659574 0.933333
5 6V0 0.649123 0.935897
6 BA3 0.628866 0.933333
7 B4P 0.622449 0.933333
8 AP5 0.622449 0.933333
9 ADJ 0.621849 0.91358
10 NAI 0.62069 0.923077
11 AR6 0.613861 0.907895
12 APR 0.613861 0.907895
13 NAX 0.606838 0.888889
14 ADP 0.606061 0.907895
15 HEJ 0.60396 0.907895
16 ATP 0.60396 0.907895
17 ACP 0.60396 0.884615
18 AN2 0.6 0.896104
19 AT4 0.6 0.873418
20 AQP 0.598039 0.907895
21 5FA 0.598039 0.907895
22 AP0 0.596639 0.8875
23 ACQ 0.596154 0.884615
24 CA0 0.594059 0.909091
25 M33 0.594059 0.896104
26 AGS 0.592233 0.8625
27 AD9 0.592233 0.884615
28 KG4 0.588235 0.909091
29 A3R 0.587156 0.898734
30 A22 0.583333 0.921053
31 JNT 0.581818 0.909091
32 3OD 0.580357 0.909091
33 6YZ 0.579439 0.884615
34 OAD 0.576577 0.909091
35 5AL 0.575472 0.896104
36 HQG 0.574074 0.896104
37 A1R 0.572727 0.898734
38 80F 0.571429 0.857143
39 ANP 0.566038 0.884615
40 8LH 0.564815 0.873418
41 SRP 0.564815 0.873418
42 ADX 0.563107 0.821429
43 9X8 0.5625 0.8625
44 AMP 0.561224 0.881579
45 A 0.561224 0.881579
46 8LE 0.560748 0.8625
47 ADQ 0.558559 0.909091
48 4AD 0.558559 0.886076
49 50T 0.557692 0.871795
50 4TC 0.557377 0.911392
51 ATF 0.555556 0.873418
52 AMP MG 0.555556 0.868421
53 8LQ 0.554545 0.873418
54 QA7 0.554545 0.8625
55 UP5 0.553719 0.935065
56 PRX 0.552381 0.860759
57 APC 0.552381 0.873418
58 8QN 0.54955 0.896104
59 48N 0.545455 0.864198
60 AMO 0.544643 0.897436
61 PAJ 0.544643 0.853659
62 ABM 0.544554 0.858974
63 45A 0.544554 0.858974
64 PR8 0.54386 0.865854
65 00A 0.539823 0.875
66 AHX 0.539823 0.864198
67 ME8 0.53913 0.833333
68 EAD 0.537313 0.888889
69 OOB 0.535714 0.921053
70 25L 0.534483 0.921053
71 A12 0.533981 0.873418
72 AP2 0.533981 0.873418
73 AFH 0.533333 0.853659
74 LAD 0.530435 0.853659
75 WAQ 0.530435 0.875
76 9SN 0.529915 0.864198
77 DQV 0.528926 0.946667
78 DND 0.528455 0.922078
79 CNA 0.527559 0.922078
80 DLL 0.526316 0.921053
81 TXA 0.525862 0.897436
82 NB8 0.525862 0.864198
83 BIS 0.525862 0.851852
84 PTJ 0.525862 0.841463
85 B5M 0.525424 0.886076
86 KMQ 0.525424 0.897436
87 SRA 0.524752 0.8375
88 ADP MG 0.52381 0.881579
89 ADP BEF 0.52381 0.881579
90 T99 0.522936 0.873418
91 TAT 0.522936 0.873418
92 25A 0.522124 0.907895
93 OZV 0.522124 0.907895
94 3UK 0.521739 0.909091
95 AU1 0.518868 0.884615
96 RBY 0.518519 0.873418
97 ADV 0.518519 0.873418
98 V2G 0.518182 0.8875
99 B5V 0.517241 0.897436
100 DAL AMP 0.513274 0.871795
101 1ZZ 0.512821 0.833333
102 FA5 0.512605 0.897436
103 G3A 0.512397 0.8875
104 OMR 0.512 0.845238
105 F2R 0.511628 0.835294
106 P1H 0.510791 0.86747
107 SON 0.509434 0.873418
108 GAP 0.509091 0.884615
109 5SV 0.508772 0.819277
110 9ZD 0.508772 0.851852
111 9ZA 0.508772 0.851852
112 XAH 0.508333 0.833333
113 G5P 0.508197 0.8875
114 L3W 0.507937 0.922078
115 T5A 0.507812 0.879518
116 0WD 0.507692 0.911392
117 ADP PO3 0.504587 0.881579
118 APC MG 0.504587 0.858974
119 ATP MG 0.504587 0.881579
120 GTA 0.504065 0.855422
121 FYA 0.5 0.896104
122 B5Y 0.5 0.886076
123 LAQ 0.5 0.833333
124 BEF ADP 0.5 0.858974
125 NAJ PZO 0.496241 0.864198
126 COD 0.496183 0.827586
127 NDP 0.496124 0.911392
128 4UU 0.495935 0.910256
129 A4P 0.492188 0.858824
130 4UV 0.491803 0.910256
131 TYM 0.488189 0.897436
132 MAP 0.486957 0.8625
133 ANP MG 0.486726 0.871795
134 VO4 ADP 0.486726 0.860759
135 ALF ADP 0.486726 0.817073
136 LMS 0.485437 0.77907
137 139 0.484615 0.9125
138 NPW 0.484615 0.878049
139 UPA 0.484375 0.923077
140 YLP 0.484127 0.835294
141 GA7 0.483871 0.873418
142 NAJ PYZ 0.481752 0.823529
143 DZD 0.481203 0.948718
144 NZQ 0.480916 0.9
145 4UW 0.480315 0.876543
146 A2R 0.478261 0.896104
147 A3D 0.477612 0.909091
148 IOT 0.476923 0.825581
149 ALF ADP 3PG 0.476562 0.809524
150 XNP 0.473684 0.865854
151 NAD 0.473684 0.921053
152 YLA 0.473282 0.857143
153 YLB 0.472868 0.835294
154 YLC 0.472868 0.855422
155 ADP BMA 0.470588 0.884615
156 AYB 0.469697 0.825581
157 2A5 0.468468 0.860759
158 AF3 ADP 3PG 0.465116 0.809524
159 ATR 0.464286 0.881579
160 D4F 0.463768 0.833333
161 ITT 0.463636 0.857143
162 FB0 0.462069 0.820225
163 A5A 0.46087 0.781609
164 7MD 0.460317 0.878049
165 ARG AMP 0.460317 0.802326
166 HFD 0.460177 0.8625
167 JSQ 0.460177 0.8625
168 BT5 0.459259 0.804598
169 MYR AMP 0.459016 0.811765
170 5AS 0.458716 0.775281
171 NA7 0.458333 0.897436
172 AVV 0.457627 0.864198
173 TAD 0.456693 0.853659
174 NJP 0.455224 0.910256
175 AHZ 0.453125 0.790698
176 54H 0.452991 0.764045
177 VMS 0.452991 0.764045
178 PAP 0.451327 0.894737
179 JB6 0.45082 0.875
180 7D4 0.45045 0.825
181 NAQ 0.45 0.864198
182 LPA AMP 0.449612 0.811765
183 TSB 0.449153 0.793103
184 AOC 0.448598 0.815789
185 G5A 0.447368 0.775281
186 N0B 0.446809 0.879518
187 M24 0.446043 0.843373
188 YLY 0.446043 0.825581
189 SSA 0.444444 0.775281
190 AMP DBH 0.444444 0.860759
191 62F 0.444444 0.878049
192 DG1 0.443662 0.911392
193 1DG 0.443662 0.911392
194 NAE 0.442857 0.886076
195 NSS 0.441667 0.775281
196 DSZ 0.441667 0.775281
197 4TA 0.441176 0.845238
198 BTX 0.441176 0.813953
199 52H 0.440678 0.755556
200 7D3 0.440367 0.825
201 ATP A A A 0.44 0.894737
202 ATP A 0.44 0.894737
203 5CD 0.44 0.753247
204 6AD 0.439655 0.831325
205 NAD TDB 0.439394 0.907895
206 NAD IBO 0.439394 0.907895
207 7MC 0.439394 0.857143
208 9K8 0.439024 0.712766
209 XYA 0.438776 0.789474
210 RAB 0.438776 0.789474
211 ADN 0.438776 0.789474
212 NVA LMS 0.438017 0.731183
213 5CA 0.436975 0.775281
214 8X1 0.436975 0.75
215 53H 0.436975 0.755556
216 ZID 0.43662 0.909091
217 FDA 0.436242 0.870588
218 FNK 0.435065 0.840909
219 LEU LMS 0.434426 0.709677
220 ODP 0.433824 0.9
221 H1Q 0.433628 0.846154
222 6FA 0.433333 0.879518
223 MTA 0.432692 0.746835
224 P5A 0.430894 0.76087
225 NMN AMP PO4 0.430657 0.886076
226 AMP NAD 0.430657 0.896104
227 5N5 0.43 0.789474
228 LSS 0.429752 0.73913
229 NO7 0.428571 0.897436
230 NDE 0.428571 0.897436
231 FAD 0.427632 0.890244
232 SFD 0.427632 0.768421
233 FAS 0.427632 0.890244
234 EP4 0.427184 0.75
235 AR6 AR6 0.426357 0.883117
236 A4D 0.425743 0.766234
237 A3P 0.423423 0.881579
238 A2P 0.423423 0.868421
239 DTA 0.423077 0.759494
240 NDC 0.422819 0.8875
241 5X8 0.421053 0.759494
242 KAA 0.419355 0.75
243 GSU 0.419355 0.755556
244 3AT 0.418803 0.883117
245 DTP 0.418803 0.848101
246 38V 0.416667 0.855422
247 PPS 0.415254 0.8
248 7D5 0.415094 0.8
249 ARU 0.414634 0.831325
250 B1U 0.414062 0.734043
251 YSA 0.414062 0.775281
252 FAY 0.414013 0.901235
253 6RE 0.412844 0.714286
254 NWW 0.411765 0.733333
255 AV2 0.411765 0.835443
256 RFL 0.411392 0.880952
257 3DH 0.411215 0.746835
258 SAI 0.410256 0.731707
259 M2T 0.409524 0.710843
260 CUU 0.408696 0.883117
261 DAT 0.408696 0.848101
262 SFG 0.408696 0.725
263 F2N 0.408537 0.850575
264 3AM 0.407407 0.844156
265 Q34 0.407407 0.732558
266 8PZ 0.40625 0.795455
267 IMO 0.405405 0.844156
268 J7C 0.405405 0.722892
269 P5F 0.404908 0.860465
270 Z5A 0.40411 0.816092
271 6MZ 0.401786 0.846154
272 SA8 0.401709 0.72619
273 9JJ 0.401235 0.855422
274 FAJ 0.401198 0.869048
275 WSA 0.4 0.784091
276 Q2P 0.4 0.732558
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: TXD; Similar ligands found: 4
No: Ligand Similarity coefficient
1 NAJ 0.9722
2 8ID 0.9390
3 NAP 0.9146
4 NHD 0.8930
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2R14; Ligand: FMN; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 2r14.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 5OCS FMN 46.3612
Pocket No.: 2; Query (leader) PDB : 2R14; 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: 2r14.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2R14; Ligand: TXD; Similar sites found with APoc: 1
This union binding pocket(no: 3) in the query (biounit: 2r14.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 5OCS FMN 46.3612
Pocket No.: 4; Query (leader) PDB : 2R14; Ligand: TXD; 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: 2r14.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
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