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Receptor
PDB id Resolution Class Description Source Keywords
2D37 1.7 Å EC: 1.6.8.- THE CRYSTAL STRUCTURE OF FLAVIN REDUCTASE HPAC COMPLEXED WIT SULFOLOBUS TOKODAII FLAVIN REDUCTASE OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURES OF THE SHORT-CHAIN FLAVIN REDUCT FROM SULFOLOBUS TOKODAII STRAIN 7 IN ITS THREE STAT NAD(P)(+)(-)FREE, NAD(+)(-)BOUND, AND NADP(+)(-)BOU BIOCHEMISTRY V. 45 5103 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:200;
Valid;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
NAD A:300;
Valid;
none;
submit data
663.425 C21 H27 N7 O14 P2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2D37 1.7 Å EC: 1.6.8.- THE CRYSTAL STRUCTURE OF FLAVIN REDUCTASE HPAC COMPLEXED WIT SULFOLOBUS TOKODAII FLAVIN REDUCTASE OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURES OF THE SHORT-CHAIN FLAVIN REDUCT FROM SULFOLOBUS TOKODAII STRAIN 7 IN ITS THREE STAT NAD(P)(+)(-)FREE, NAD(+)(-)BOUND, AND NADP(+)(-)BOU BIOCHEMISTRY V. 45 5103 2006
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2D38 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 2D37 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 2D36 - 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 2 families.
1 2D38 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 2D37 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 2D36 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2D38 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 2D37 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 2D36 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 4F07 - FAD C27 H33 N9 O15 P2 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: NAD; Similar ligands found: 230
No: Ligand ECFP6 Tc MDL keys Tc
1 A3D 0.872727 0.986111
2 NHD 0.821429 0.972222
3 NAP 0.811966 0.986111
4 NFD 0.791304 0.946667
5 NXX 0.765766 0.972603
6 DND 0.765766 0.972603
7 AMP NAD 0.74359 0.972222
8 ZID 0.737705 0.986111
9 NAQ 0.729508 0.934211
10 NAE 0.721311 0.959459
11 NA0 0.712 0.972603
12 TAP 0.704 0.921053
13 NDE 0.689922 0.972603
14 NAJ 0.683333 0.972222
15 NDC 0.679389 0.934211
16 NDO 0.674603 0.958904
17 N01 0.656 0.972222
18 CNA 0.642276 0.972603
19 NBP 0.621212 0.922078
20 8ID 0.609756 0.922078
21 A2D 0.576923 0.958333
22 ADP 0.575472 0.931507
23 NGD 0.574803 0.922078
24 BA3 0.566038 0.958333
25 M33 0.564815 0.918919
26 ADP PO3 0.563636 0.957747
27 B4P 0.560748 0.958333
28 AP5 0.560748 0.958333
29 AN2 0.555556 0.918919
30 AT4 0.555556 0.894737
31 GAP 0.553571 0.932432
32 OOB 0.551724 0.972222
33 CA0 0.550459 0.932432
34 9JJ 0.546053 0.898734
35 HEJ 0.545455 0.931507
36 ACP 0.545455 0.906667
37 ATP 0.545455 0.931507
38 DQV 0.544 0.972222
39 ADP ALF 0.54386 0.883117
40 ALF ADP 0.54386 0.883117
41 DAL AMP 0.543103 0.945205
42 APR 0.540541 0.931507
43 AQP 0.540541 0.931507
44 AR6 0.540541 0.931507
45 5FA 0.540541 0.931507
46 ADP VO4 0.53913 0.945205
47 VO4 ADP 0.53913 0.945205
48 AD9 0.535714 0.906667
49 SAP 0.535714 0.883117
50 AGS 0.535714 0.883117
51 WAQ 0.533333 0.896104
52 ABM 0.53271 0.905405
53 DLL 0.529412 0.972222
54 00A 0.529412 0.921053
55 ACQ 0.526316 0.906667
56 NJP 0.526316 0.959459
57 ANP 0.526316 0.906667
58 OAD 0.525 0.932432
59 ADX 0.522523 0.839506
60 5AL 0.521739 0.945205
61 A1R 0.521008 0.871795
62 9SN 0.520325 0.909091
63 A 0.518868 0.930556
64 AMP 0.518868 0.930556
65 50T 0.517857 0.893333
66 ATF 0.517241 0.894737
67 1ZZ 0.516393 0.851852
68 3OD 0.516393 0.932432
69 SON 0.513514 0.92
70 PRX 0.513274 0.881579
71 6YZ 0.512821 0.906667
72 SRP 0.512821 0.92
73 9X8 0.512397 0.883117
74 ADP BMA 0.512397 0.932432
75 3UK 0.512397 0.958904
76 MYR AMP 0.512195 0.851852
77 NAJ PZO 0.510949 0.909091
78 NMN 0.509434 0.875
79 A3R 0.508333 0.871795
80 B5V 0.508197 0.945946
81 AMP DBH 0.507937 0.906667
82 A22 0.504202 0.945205
83 ATP A A A 0.504 0.971831
84 B5M 0.504 0.933333
85 FA5 0.504 0.945946
86 8QN 0.5 0.945205
87 NAX 0.496183 0.886076
88 TYR AMP 0.496063 0.933333
89 PR8 0.495935 0.8625
90 AMO 0.495868 0.92
91 ADQ 0.495868 0.932432
92 4AD 0.495868 0.933333
93 PAJ 0.495868 0.873418
94 A12 0.495495 0.894737
95 AP2 0.495495 0.894737
96 AHZ 0.492308 0.851852
97 YAP 0.492063 0.933333
98 FYA 0.491935 0.918919
99 AHX 0.491803 0.884615
100 4UU 0.488372 0.933333
101 5SV 0.487603 0.8375
102 TAT 0.487179 0.894737
103 T99 0.487179 0.894737
104 APC 0.486957 0.894737
105 SRA 0.486239 0.881579
106 6V0 0.484848 0.909091
107 NAI 0.484848 0.921053
108 GTA 0.484615 0.898734
109 A A 0.483871 0.958333
110 LAD 0.483871 0.873418
111 AU1 0.482456 0.906667
112 F2R 0.481752 0.831325
113 OMR 0.481203 0.841463
114 TXE 0.481203 0.921053
115 AF3 ADP 3PG 0.481203 0.873418
116 LAQ 0.480916 0.851852
117 G3A 0.48062 0.909091
118 B5Y 0.480315 0.933333
119 NB8 0.48 0.884615
120 TXA 0.48 0.92
121 BIS 0.48 0.871795
122 ME8 0.48 0.851852
123 PTJ 0.48 0.884615
124 139 0.477941 0.886076
125 LPA AMP 0.477273 0.851852
126 AFH 0.476923 0.873418
127 AR6 AR6 0.476923 0.958333
128 G5P 0.476923 0.909091
129 ARG AMP 0.476923 0.841463
130 25L 0.47619 0.945205
131 NAJ PYZ 0.475524 0.864198
132 25A 0.47541 0.958333
133 9ZA 0.47541 0.896104
134 9ZD 0.47541 0.896104
135 DZD 0.47482 0.897436
136 TXD 0.473684 0.921053
137 4UV 0.472868 0.933333
138 TYM 0.470149 0.945946
139 RBY 0.470085 0.894737
140 ADV 0.470085 0.894737
141 4TA 0.467626 0.864198
142 48N 0.466165 0.884615
143 XAH 0.465116 0.851852
144 4UW 0.462687 0.897436
145 M24 0.461538 0.886076
146 80F 0.460993 0.853659
147 IOT 0.459854 0.821429
148 T5A 0.456522 0.853659
149 EAD 0.455782 0.886076
150 MAP 0.455285 0.883117
151 GA7 0.454545 0.894737
152 BT5 0.453901 0.821429
153 A4P 0.452555 0.833333
154 UP5 0.451852 0.933333
155 PAP 0.445378 0.917808
156 4TC 0.445255 0.909091
157 AP0 0.445255 0.884615
158 YLP 0.444444 0.831325
159 P1H 0.443709 0.864198
160 AOC 0.442478 0.810811
161 Z5A 0.439189 0.833333
162 LMS 0.4375 0.817073
163 2A5 0.436975 0.857143
164 A G 0.43662 0.921053
165 G A A A 0.43662 0.909091
166 COD 0.43662 0.802326
167 ADJ 0.435714 0.841463
168 YLB 0.434783 0.831325
169 YLC 0.434783 0.851852
170 U A G G 0.433566 0.921053
171 ATR 0.433333 0.90411
172 7MD 0.432836 0.851852
173 8X1 0.432 0.764045
174 G5A 0.429752 0.790698
175 PO4 PO4 A A A A PO4 0.429688 0.943662
176 TAD 0.42963 0.873418
177 5AS 0.42735 0.770115
178 BTX 0.426573 0.831325
179 YLA 0.425532 0.831325
180 DSZ 0.425197 0.790698
181 NCN 0.424779 0.805556
182 UPA 0.42446 0.921053
183 8PZ 0.424242 0.811765
184 VMS 0.424 0.8
185 54H 0.424 0.8
186 9K8 0.423077 0.744444
187 N0B 0.422819 0.853659
188 6AD 0.422764 0.85
189 AYB 0.422535 0.821429
190 7D3 0.422414 0.844156
191 YLY 0.421769 0.821429
192 TSB 0.420635 0.809524
193 ODP 0.41958 0.922078
194 AV2 0.419355 0.855263
195 FB0 0.419355 0.775281
196 A5A 0.419355 0.819277
197 NNR 0.419048 0.739726
198 A A A 0.418605 0.918919
199 U A 0.417808 0.946667
200 649 0.417266 0.775281
201 NMN AMP PO4 0.416667 0.933333
202 SSA 0.416 0.790698
203 P5A 0.415385 0.755556
204 LSS 0.414062 0.772727
205 A2R 0.412698 0.918919
206 52H 0.412698 0.790698
207 JB6 0.412214 0.896104
208 5N5 0.411215 0.783784
209 YSA 0.410448 0.811765
210 53H 0.409449 0.790698
211 5CA 0.409449 0.790698
212 ITT 0.408333 0.878378
213 7D4 0.408333 0.844156
214 NA7 0.407692 0.894737
215 LEU LMS 0.407692 0.784091
216 5CD 0.407407 0.794521
217 0WD 0.406897 0.909091
218 A3P 0.40678 0.930556
219 HFD 0.406504 0.883117
220 AVV 0.40625 0.860759
221 RAB 0.40566 0.808219
222 XYA 0.40566 0.808219
223 ADN 0.40566 0.808219
224 FDA 0.405063 0.823529
225 GSU 0.40458 0.790698
226 7MC 0.404255 0.831325
227 NSS 0.403101 0.811765
228 6FA 0.402516 0.853659
229 PPS 0.4 0.817073
230 NVA LMS 0.4 0.784091
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2D37; Ligand: NAD; Similar sites found with APoc: 81
This union binding pocket(no: 1) in the query (biounit: 2d37.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 4G6I RS3 None
2 1R1Q ACE ARG GLU PTR VAL ASN VAL None
3 1M0S CIT None
4 2FR6 URI None
5 2Z9I GLY ALA THR VAL 1.70455
6 1O8B ABF 1.70455
7 4RDN 6MD 1.79641
8 5O0X FAD 2.84091
9 3A3B RBF 2.84091
10 3A3B FMN 2.84091
11 5M36 9SZ 2.84091
12 2WBV SIA 3.40909
13 2PIA FMN 3.40909
14 1EWY FAD 3.40909
15 1KNM LAT 3.84615
16 4EOY ASN ASP TRP LEU LEU PRO SER TYR 3.90625
17 1NE7 16G 3.97727
18 1VRP IOM 3.97727
19 5M90 JIF 3.97727
20 1OJZ NAD 3.97727
21 3UEC ALA ARG TPO LYS 4.54545
22 3GD8 GOL 4.54545
23 2ZQO NGA 4.61538
24 5U97 PIT 5.11364
25 1VHZ APR 5.11364
26 4QVB F42 5.44218
27 2DC1 CIT 5.50847
28 1GAW FAD 5.68182
29 1KZL CRM 6.25
30 5CX6 CDP 6.25
31 1PZM 5GP 6.25
32 4D4U FUC GAL NAG 6.81818
33 1XE7 GUN 6.81818
34 5AB1 BCD TA5 HP6 MAN 6.81818
35 2GK6 ADP 6.81818
36 1Z0N BCD 7.29167
37 5E5U MLT 7.38636
38 5JCA FAD 7.38636
39 5E6O TRP GLU GLU LEU 7.62712
40 4YEF 4CQ 7.86517
41 4ZH7 FUC GAL NAG GAL FUC 7.95455
42 4XZ9 G3P 7.95455
43 6BVI EC4 8.38323
44 6BVL EBY 8.38323
45 6BVJ EAS 8.38323
46 5JH2 A2P 8.52273
47 3TW1 AHN 9.09091
48 1LK7 DER 9.65909
49 4RHS SIA SIA GAL 9.83607
50 1QKQ MAN 9.85915
51 1USF NAP 11.236
52 1USF FMN 11.236
53 3BP1 GUN 11.3636
54 1B4P GPS 11.3636
55 2ZJ5 ADP 11.9318
56 4XPQ FUL 12.5
57 5NC1 NAG 12.5
58 1Y2W NAG 12.6761
59 3ZOD HQE 13.0682
60 3ZOD FMN 13.0682
61 5O3N 4LU 13.6364
62 1RJW ETF 15.3409
63 5YFT RI2 15.9091
64 2Y69 CHD 16.4948
65 3QX9 ATP 16.6667
66 5ZCO CHD 18.8235
67 5W97 CHD 18.8235
68 5Z84 CHD 18.8235
69 4L8F MTX 19.8864
70 5XL4 SIA 21.0227
71 1N13 AG2 30.7692
72 3BNK FMN 35.7955
73 1I0S NAP 36.6864
74 1I0S FMN 36.6864
75 3K87 FAD 36.9318
76 4XJ2 FMN 39.7727
77 3CB0 FMN 40.4624
78 1YOA FAD 44.0252
79 1RZ1 FAD 48.4472
80 1RZ0 FAD 48.4472
81 1RZ1 NAD 48.4472
Pocket No.: 2; Query (leader) PDB : 2D37; Ligand: NAD; 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: 2d37.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2D37; Ligand: FMN; Similar sites found with APoc: 78
This union binding pocket(no: 3) in the query (biounit: 2d37.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 4G6I RS3 None
2 2FR6 URI None
3 1R1Q ACE ARG GLU PTR VAL ASN VAL None
4 1M0S CIT None
5 2QX0 PH2 None
6 2Z9I GLY ALA THR VAL 1.70455
7 1O8B ABF 1.70455
8 4RDN 6MD 1.79641
9 5O0X FAD 2.84091
10 3A3B RBF 2.84091
11 3A3B FMN 2.84091
12 2WBV SIA 3.40909
13 2PIA FMN 3.40909
14 1EWY FAD 3.40909
15 1KNM LAT 3.84615
16 4EOY ASN ASP TRP LEU LEU PRO SER TYR 3.90625
17 1NE7 16G 3.97727
18 1VRP IOM 3.97727
19 5M90 JIF 3.97727
20 1OJZ NAD 3.97727
21 3UEC ALA ARG TPO LYS 4.54545
22 3GD8 GOL 4.54545
23 2ZQO NGA 4.61538
24 5U97 PIT 5.11364
25 1VHZ APR 5.11364
26 4QVB F42 5.44218
27 2DC1 CIT 5.50847
28 1GAW FAD 5.68182
29 1KZL CRM 6.25
30 5CX6 CDP 6.25
31 1PZM 5GP 6.25
32 4D4U FUC GAL NAG 6.81818
33 5AB1 BCD TA5 HP6 MAN 6.81818
34 2GK6 ADP 6.81818
35 1Z0N BCD 7.29167
36 5E5U MLT 7.38636
37 5JCA FAD 7.38636
38 5E6O TRP GLU GLU LEU 7.62712
39 4YEF 4CQ 7.86517
40 4ZH7 FUC GAL NAG GAL FUC 7.95455
41 4XZ9 G3P 7.95455
42 6BVK EAV 8.38323
43 6BVM EBV 8.38323
44 6BVI EC4 8.38323
45 6BVL EBY 8.38323
46 6BVJ EAS 8.38323
47 5JH2 A2P 8.52273
48 3TW1 AHN 9.09091
49 3L24 GOA 9.65909
50 1LK7 DER 9.65909
51 4RHS SIA SIA GAL 9.83607
52 1QKQ MAN 9.85915
53 1USF NAP 11.236
54 1USF FMN 11.236
55 3BP1 GUN 11.3636
56 1B4P GPS 11.3636
57 2ZJ5 ADP 11.9318
58 4XPQ FUL 12.5
59 5NC1 NAG 12.5
60 3ZOD FMN 13.0682
61 3ZOD HQE 13.0682
62 5O3N 4LU 13.6364
63 1RJW ETF 15.3409
64 5YFT RI2 15.9091
65 3QX9 ATP 16.6667
66 4L8F MTX 19.8864
67 5XL4 SIA 21.0227
68 1N13 AG2 30.7692
69 3BNK FMN 35.7955
70 1I0S NAP 36.6864
71 1I0S FMN 36.6864
72 3K87 FAD 36.9318
73 4XJ2 FMN 39.7727
74 3CB0 FMN 40.4624
75 1YOA FAD 44.0252
76 1RZ1 FAD 48.4472
77 1RZ0 FAD 48.4472
78 1RZ1 NAD 48.4472
Pocket No.: 4; Query (leader) PDB : 2D37; 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: 4) in the query (biounit: 2d37.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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