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 318 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 280 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 (63)
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 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
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 1VYS Kd = 0.24 uM TNF C6 H3 N3 O7 c1c(cc(c(c....
12 1GVO - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 3P81 - P81 C8 H7 N O3 c1cc(ccc1/....
14 5LGZ - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
15 3P62 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
16 3P82 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
17 1GVR - TNL C7 H5 N3 O6 Cc1c(cc(cc....
18 1H63 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
19 1H62 Kd = 17 uM ANB C19 H24 O2 C[C@]12CC[....
20 1GVS - TNF C6 H3 N3 O7 c1c(cc(c(c....
21 1H61 Kd = 13 uM PDN C21 H26 O5 C[C@]12CC(....
22 3P80 - P80 C8 H7 N O3 c1cc(cc(c1....
23 2ABB - IPA C3 H8 O CC(C)O
24 1VYR Kd = 5.4 uM TNF C6 H3 N3 O7 c1c(cc(c(c....
25 1H51 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
26 2GQ9 - HBA C7 H6 O2 c1cc(ccc1C....
27 2GQ8 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
28 2GOU - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
29 2GQA - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
30 2HS8 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
31 2HS6 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
32 3HGO - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
33 2HSA - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
34 3HGS - PHB C7 H6 O3 c1cc(ccc1C....
35 1OYB - HBA C7 H6 O2 c1cc(ccc1C....
36 1OYC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
37 1BWK - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
38 1OYA - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
39 4M5P - MLA C3 H4 O4 C(C(=O)O)C....
40 4TMB - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
41 4TMC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
42 1ICS - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
43 3HGR - PHB C7 H6 O3 c1cc(ccc1C....
44 1ICP - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
45 1ICQ - OPD C18 H28 O3 CCC=CC[C@@....
46 3ATY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
47 3ATZ - HBA C7 H6 O2 c1cc(ccc1C....
48 1Q45 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
49 2Q3O - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50 2R14 Kd = 0.63 mM TXD C21 H31 N7 O14 P2 c1nc(c2c(n....
51 3GX9 - TXD C21 H31 N7 O14 P2 c1nc(c2c(n....
52 1GWJ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
53 1VJI - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
54 2Q3R - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
55 4JIQ Kd = 0.73 mM 1L5 C9 H9 N O2 C/C(=CN(=O....
56 4JIP - HBA C7 H6 O2 c1cc(ccc1C....
57 4JIC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
58 5N6G - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
59 4QNW - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
60 4RNX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
61 4RNV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
62 4RNW - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
63 4A3U - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
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: TXD; Similar ligands found: 250
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 ACP 0.60396 0.884615
16 ATP 0.60396 0.907895
17 HEJ 0.60396 0.907895
18 AT4 0.6 0.873418
19 AN2 0.6 0.896104
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 M33 0.594059 0.896104
25 CA0 0.594059 0.909091
26 AD9 0.592233 0.884615
27 SAP 0.592233 0.8625
28 AGS 0.592233 0.8625
29 A3R 0.587156 0.898734
30 A22 0.583333 0.921053
31 3OD 0.580357 0.909091
32 6YZ 0.579439 0.884615
33 OAD 0.576577 0.909091
34 5AL 0.575472 0.896104
35 A1R 0.572727 0.898734
36 80F 0.571429 0.857143
37 ANP 0.566038 0.884615
38 SRP 0.564815 0.873418
39 ADX 0.563107 0.821429
40 9X8 0.5625 0.8625
41 AMP 0.561224 0.881579
42 A 0.561224 0.881579
43 ADQ 0.558559 0.909091
44 4AD 0.558559 0.886076
45 50T 0.557692 0.871795
46 4TC 0.557377 0.911392
47 ATF 0.555556 0.873418
48 UP5 0.553719 0.935065
49 PRX 0.552381 0.860759
50 APC 0.552381 0.873418
51 8QN 0.54955 0.896104
52 48N 0.545455 0.864198
53 PAJ 0.544643 0.853659
54 AMO 0.544643 0.897436
55 ABM 0.544554 0.858974
56 PR8 0.54386 0.865854
57 AHX 0.539823 0.864198
58 00A 0.539823 0.875
59 ME8 0.53913 0.833333
60 EAD 0.537313 0.888889
61 OOB 0.535714 0.921053
62 25L 0.534483 0.921053
63 A12 0.533981 0.873418
64 AP2 0.533981 0.873418
65 AFH 0.533333 0.853659
66 LAD 0.530435 0.853659
67 WAQ 0.530435 0.875
68 9SN 0.529915 0.864198
69 DQV 0.528926 0.946667
70 DND 0.528455 0.922078
71 NXX 0.528455 0.922078
72 CNA 0.527559 0.922078
73 DLL 0.526316 0.921053
74 NB8 0.525862 0.864198
75 BIS 0.525862 0.851852
76 TXA 0.525862 0.897436
77 PTJ 0.525862 0.841463
78 B5M 0.525424 0.886076
79 SRA 0.524752 0.8375
80 TAT 0.522936 0.873418
81 T99 0.522936 0.873418
82 25A 0.522124 0.907895
83 3UK 0.521739 0.909091
84 AU1 0.518868 0.884615
85 RBY 0.518519 0.873418
86 ADV 0.518519 0.873418
87 B5V 0.517241 0.897436
88 DAL AMP 0.513274 0.871795
89 1ZZ 0.512821 0.833333
90 FA5 0.512605 0.897436
91 YAP 0.512605 0.886076
92 G3A 0.512397 0.8875
93 OMR 0.512 0.845238
94 F2R 0.511628 0.835294
95 P1H 0.510791 0.86747
96 SON 0.509434 0.873418
97 GAP 0.509091 0.884615
98 9ZD 0.508772 0.851852
99 5SV 0.508772 0.819277
100 9ZA 0.508772 0.851852
101 XAH 0.508333 0.833333
102 G5P 0.508197 0.8875
103 T5A 0.507812 0.879518
104 0WD 0.507692 0.911392
105 ADP PO3 0.504587 0.881579
106 GTA 0.504065 0.855422
107 LAQ 0.5 0.833333
108 B5Y 0.5 0.886076
109 FYA 0.5 0.896104
110 NAJ PZO 0.496241 0.864198
111 COD 0.496183 0.827586
112 NDP 0.496124 0.911392
113 4UU 0.495935 0.910256
114 VO4 ADP 0.495575 0.871795
115 ADP VO4 0.495575 0.871795
116 A4P 0.492188 0.858824
117 4UV 0.491803 0.910256
118 TYM 0.488189 0.897436
119 MAP 0.486957 0.8625
120 ADP ALF 0.486726 0.817073
121 ALF ADP 0.486726 0.817073
122 LMS 0.485437 0.77907
123 NPW 0.484615 0.878049
124 139 0.484615 0.9125
125 UPA 0.484375 0.923077
126 YLP 0.484127 0.835294
127 GA7 0.483871 0.873418
128 NAJ PYZ 0.481752 0.823529
129 DZD 0.481203 0.948718
130 NZQ 0.480916 0.9
131 4UW 0.480315 0.876543
132 A2R 0.478261 0.896104
133 A3D 0.477612 0.909091
134 IOT 0.476923 0.825581
135 NAD 0.473684 0.921053
136 XNP 0.473684 0.865854
137 YLA 0.473282 0.857143
138 YLC 0.472868 0.855422
139 YLB 0.472868 0.835294
140 ADP BMA 0.470588 0.884615
141 AYB 0.469697 0.825581
142 2A5 0.468468 0.860759
143 TYR AMP 0.467742 0.8625
144 AF3 ADP 3PG 0.465116 0.809524
145 ATR 0.464286 0.881579
146 ITT 0.463636 0.857143
147 FB0 0.462069 0.820225
148 A5A 0.46087 0.781609
149 ARG AMP 0.460317 0.802326
150 7MD 0.460317 0.878049
151 HFD 0.460177 0.8625
152 BT5 0.459259 0.804598
153 MYR AMP 0.459016 0.811765
154 5AS 0.458716 0.775281
155 NA7 0.458333 0.897436
156 AVV 0.457627 0.864198
157 TAD 0.456693 0.853659
158 NJP 0.455224 0.910256
159 A A 0.454545 0.883117
160 AHZ 0.453125 0.790698
161 54H 0.452991 0.764045
162 VMS 0.452991 0.764045
163 PAP 0.451327 0.894737
164 JB6 0.45082 0.875
165 7D4 0.45045 0.825
166 NAQ 0.45 0.864198
167 LPA AMP 0.449612 0.811765
168 TSB 0.449153 0.793103
169 AOC 0.448598 0.815789
170 G5A 0.447368 0.775281
171 N0B 0.446809 0.879518
172 M24 0.446043 0.843373
173 YLY 0.446043 0.825581
174 SSA 0.444444 0.775281
175 AMP DBH 0.444444 0.860759
176 62F 0.444444 0.878049
177 1DG 0.443662 0.911392
178 DG1 0.443662 0.911392
179 NAE 0.442857 0.886076
180 NSS 0.441667 0.775281
181 DSZ 0.441667 0.775281
182 BTX 0.441176 0.813953
183 4TA 0.441176 0.845238
184 52H 0.440678 0.755556
185 7D3 0.440367 0.825
186 5CD 0.44 0.753247
187 ATP A A A 0.44 0.894737
188 6AD 0.439655 0.831325
189 7MC 0.439394 0.857143
190 9K8 0.439024 0.712766
191 RAB 0.438776 0.789474
192 ADN 0.438776 0.789474
193 XYA 0.438776 0.789474
194 NVA LMS 0.438017 0.731183
195 53H 0.436975 0.755556
196 8X1 0.436975 0.75
197 5CA 0.436975 0.775281
198 ZID 0.43662 0.909091
199 FDA 0.436242 0.870588
200 FNK 0.435065 0.840909
201 LEU LMS 0.434426 0.731183
202 ODP 0.433824 0.9
203 6FA 0.433333 0.879518
204 MTA 0.432692 0.746835
205 P5A 0.430894 0.76087
206 AMP NAD 0.430657 0.896104
207 NMN AMP PO4 0.430657 0.886076
208 5N5 0.43 0.789474
209 LSS 0.429752 0.73913
210 NDE 0.428571 0.897436
211 FAS 0.427632 0.890244
212 FAD 0.427632 0.890244
213 SFD 0.427632 0.768421
214 EP4 0.427184 0.75
215 AR6 AR6 0.426357 0.883117
216 A4D 0.425743 0.766234
217 A2P 0.423423 0.868421
218 A3P 0.423423 0.881579
219 DTA 0.423077 0.759494
220 NDC 0.422819 0.8875
221 U A 0.421429 0.898734
222 5X8 0.421053 0.759494
223 GSU 0.419355 0.755556
224 KAA 0.419355 0.75
225 3AT 0.418803 0.883117
226 DTP 0.418803 0.848101
227 PPS 0.415254 0.8
228 7D5 0.415094 0.8
229 ARU 0.414634 0.831325
230 YSA 0.414062 0.775281
231 FAY 0.414013 0.901235
232 6RE 0.412844 0.714286
233 AV2 0.411765 0.835443
234 RFL 0.411392 0.880952
235 3DH 0.411215 0.746835
236 SAI 0.410256 0.731707
237 M2T 0.409524 0.710843
238 SFG 0.408696 0.725
239 DAT 0.408696 0.848101
240 F2N 0.408537 0.850575
241 3AM 0.407407 0.844156
242 8PZ 0.40625 0.795455
243 J7C 0.405405 0.722892
244 IMO 0.405405 0.844156
245 P5F 0.404908 0.860465
246 A U 0.404412 0.886076
247 Z5A 0.40411 0.816092
248 SA8 0.401709 0.72619
249 9JJ 0.401235 0.855422
250 WSA 0.4 0.784091
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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