Receptor
PDB id Resolution Class Description Source Keywords
4O8A 2 Å EC: 1.5.99.8 FIRST STRUCTURE OF A PROLINE UTILIZATION A PROLINE DEHYDROGE DOMAIN ESCHERICHIA COLI FLAVOENZYME PROLINE DEHYDROGENASE PUTA PROLINE UTILIZATIOALDEHYDE DEHYDROGENASE OXIDOREDUCTASE
Ref.: STRUCTURE OF THE PROLINE DEHYDROGENASE DOMAIN OF TH MULTIFUNCTIONAL PUTA FLAVOPROTEIN. NAT.STRUCT.BIOL. V. 10 109 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PG4 A:2003;
A:2004;
Invalid;
Invalid;
none;
none;
submit data
194.226 C8 H18 O5 C(COC...
FAD A:2001;
Valid;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
2OP A:2002;
Valid;
none;
submit data
90.078 C3 H6 O3 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4O8A 2 Å EC: 1.5.99.8 FIRST STRUCTURE OF A PROLINE UTILIZATION A PROLINE DEHYDROGE DOMAIN ESCHERICHIA COLI FLAVOENZYME PROLINE DEHYDROGENASE PUTA PROLINE UTILIZATIOALDEHYDE DEHYDROGENASE OXIDOREDUCTASE
Ref.: STRUCTURE OF THE PROLINE DEHYDROGENASE DOMAIN OF TH MULTIFUNCTIONAL PUTA FLAVOPROTEIN. NAT.STRUCT.BIOL. V. 10 109 2003
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4O8A - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3E2Q - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 4JNZ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 3E2S - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 1TJ2 Ki = 30 mM ACT C2 H3 O2 CC(=O)[O-]
5 2FZM - SO2 O2 S O=S=O
6 1TIW Ki = 0.2 mM TFB C5 H8 O3 C1C[C@H](O....
7 4JNY - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
8 1TJ0 Ki = 1 mM 2OP C3 H6 O3 C[C@@H](C(....
9 1TJ1 Ki = 1 mM 2OP C3 H6 O3 C[C@@H](C(....
10 3E2R Ki = 1.5 mM TFB C5 H8 O3 C1C[C@H](O....
11 4O8A - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3E2Q - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 4JNZ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 3E2S - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 1TJ2 Ki = 30 mM ACT C2 H3 O2 CC(=O)[O-]
5 2FZM - SO2 O2 S O=S=O
6 1TIW Ki = 0.2 mM TFB C5 H8 O3 C1C[C@H](O....
7 4JNY - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
8 1TJ0 Ki = 1 mM 2OP C3 H6 O3 C[C@@H](C(....
9 1TJ1 Ki = 1 mM 2OP C3 H6 O3 C[C@@H](C(....
10 3E2R Ki = 1.5 mM TFB C5 H8 O3 C1C[C@H](O....
11 4O8A - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FAD; Similar ligands found: 147
No: Ligand ECFP6 Tc MDL keys Tc
1 FAS 1 1
2 FAD 1 1
3 FAY 0.859259 0.9875
4 RFL 0.852941 0.963855
5 UBG 0.845588 0.987654
6 6FA 0.794118 0.987654
7 FAE 0.751773 0.987654
8 SFD 0.651007 0.860215
9 FDA 0.641892 0.906977
10 FNK 0.602564 0.876405
11 JNT 0.598425 0.876543
12 FAJ 0.57485 0.97561
13 62F 0.572327 0.939024
14 F2N 0.566265 0.886364
15 FMN 0.543307 0.876543
16 FA9 0.526316 0.939759
17 6YU 0.516304 0.860215
18 CNV FAD 0.511905 0.908046
19 P6G FDA 0.511628 0.908046
20 FAD NBT 0.508876 0.83871
21 A2D 0.504065 0.875
22 DAL FAD PER 0.491429 0.836957
23 P5F 0.491329 0.941176
24 FAD CNX 0.488506 0.8125
25 APR 0.488372 0.851852
26 AR6 0.488372 0.851852
27 FAD T2C 0.485876 0.819149
28 AGS 0.484615 0.811765
29 M33 0.484375 0.864198
30 BA3 0.484127 0.875
31 ATP 0.48062 0.851852
32 HEJ 0.48062 0.851852
33 B4P 0.480315 0.875
34 ADP 0.480315 0.851852
35 AP5 0.480315 0.875
36 ANP 0.477273 0.831325
37 5FA 0.476923 0.851852
38 AQP 0.476923 0.851852
39 48N 0.469388 0.902439
40 OAD 0.467626 0.876543
41 9X8 0.467626 0.833333
42 FAD NBA 0.467033 0.793814
43 GTA 0.465753 0.892857
44 AT4 0.465116 0.821429
45 AN2 0.465116 0.841463
46 HQG 0.463235 0.841463
47 AD9 0.462121 0.831325
48 3OD 0.460993 0.876543
49 RBF 0.460938 0.790123
50 FB0 0.460606 0.835165
51 139 0.460526 0.858824
52 AP0 0.46 0.835294
53 A22 0.459854 0.864198
54 ACP 0.458015 0.853659
55 8QN 0.456522 0.864198
56 PRX 0.454545 0.831325
57 A3R 0.453237 0.86747
58 A1R 0.453237 0.86747
59 G3A 0.452055 0.902439
60 T5A 0.45098 0.872093
61 G5P 0.44898 0.902439
62 ATF 0.448529 0.821429
63 50T 0.44697 0.819277
64 OZV 0.446043 0.851852
65 6YZ 0.445255 0.853659
66 ACQ 0.444444 0.853659
67 ADQ 0.442857 0.853659
68 PAJ 0.442857 0.847059
69 KMQ 0.441379 0.843373
70 8LE 0.441176 0.855422
71 5AL 0.441176 0.864198
72 ADX 0.439394 0.775281
73 CA0 0.439394 0.853659
74 8LQ 0.438849 0.865854
75 QA7 0.438849 0.855422
76 A4P 0.437909 0.831461
77 25L 0.4375 0.864198
78 P33 FDA 0.436464 0.817204
79 KG4 0.43609 0.853659
80 5SV 0.435714 0.793103
81 8LH 0.434783 0.843373
82 OMR 0.434211 0.818182
83 TXE 0.434211 0.890244
84 45A 0.434109 0.829268
85 ABM 0.434109 0.829268
86 AMP 0.433071 0.82716
87 A 0.433071 0.82716
88 4AD 0.432624 0.855422
89 ADJ 0.432258 0.818182
90 B5M 0.431507 0.878049
91 B5Y 0.431507 0.878049
92 BIS 0.430556 0.802326
93 DJC FAD 0.43 0.827957
94 SRA 0.429688 0.788235
95 AFH 0.42953 0.825581
96 DND 0.427632 0.865854
97 TXD 0.427632 0.890244
98 UP5 0.427632 0.878049
99 6V0 0.427632 0.857143
100 DQV 0.426667 0.8875
101 SRP 0.42446 0.843373
102 PR8 0.423611 0.837209
103 TAT 0.423358 0.821429
104 T99 0.423358 0.821429
105 AMO 0.422535 0.865854
106 PTJ 0.42069 0.835294
107 TXA 0.42069 0.865854
108 FYA 0.42069 0.864198
109 CNA 0.420382 0.865854
110 AHX 0.41958 0.835294
111 00A 0.41958 0.823529
112 AMP MG 0.418605 0.814815
113 MAP 0.41844 0.811765
114 NAI 0.418301 0.845238
115 AU1 0.41791 0.831325
116 A12 0.416667 0.843373
117 AP2 0.416667 0.843373
118 9ZD 0.415493 0.845238
119 25A 0.415493 0.851852
120 9ZA 0.415493 0.845238
121 COD 0.415094 0.842697
122 4TC 0.412903 0.879518
123 APC 0.411765 0.843373
124 ME8 0.410959 0.806818
125 1ZZ 0.410959 0.806818
126 NB8 0.410959 0.835294
127 ADP BEF 0.410448 0.82716
128 ADP MG 0.410448 0.82716
129 DJ0 FAD 0.41 0.865169
130 4UW 0.409091 0.825581
131 NAX 0.409091 0.837209
132 F2R 0.408805 0.850575
133 ADV 0.408759 0.843373
134 RBY 0.408759 0.843373
135 VO4 ADP 0.407143 0.809524
136 P1H 0.405882 0.818182
137 BEF ADP 0.405797 0.807229
138 OOB 0.405594 0.864198
139 LAD 0.40411 0.825581
140 UPA 0.403846 0.86747
141 4UU 0.401316 0.833333
142 GA7 0.401316 0.865854
143 A3D 0.401235 0.876543
144 80F 0.401235 0.808989
145 DLL 0.4 0.864198
146 XAH 0.4 0.806818
147 V2G 0.4 0.857143
Ligand no: 2; Ligand: 2OP; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 2OP 1 1
2 LAC 1 1
3 HBR 0.6 0.615385
4 HBS 0.6 0.615385
5 2RH 0.5 0.631579
6 SRT 0.5 0.611111
7 TAR 0.5 0.611111
8 TLA 0.5 0.611111
9 IPM 0.47619 0.631579
10 KIV 0.444444 0.625
11 LFC 0.434783 0.8
12 WTZ 0.428571 0.631579
13 23B 0.428571 0.631579
14 QFH 0.428571 0.631579
15 LGT 0.421053 0.611111
16 GAE 0.421053 0.611111
17 RAT 0.421053 0.611111
18 3LR 0.4 0.6
Similar Ligands (3D)
Ligand no: 1; Ligand: FAD; Similar ligands found: 1
No: Ligand Similarity coefficient
1 FDA T2C 0.8610
Ligand no: 2; Ligand: 2OP; Similar ligands found: 328
No: Ligand Similarity coefficient
1 ALA 1.0000
2 HGY 1.0000
3 5Y9 1.0000
4 OXD 1.0000
5 NIS 1.0000
6 PYM 1.0000
7 BUO 1.0000
8 NAK 1.0000
9 OXL 1.0000
10 PYR 1.0000
11 DAL 1.0000
12 OXM 1.0000
13 ALQ 1.0000
14 HUI 0.9849
15 TF4 0.9825
16 DE2 0.9793
17 CYS 0.9786
18 BU4 0.9781
19 SER 0.9775
20 FAH 0.9760
21 1AC 0.9753
22 SMB 0.9751
23 DSN 0.9728
24 NIE 0.9725
25 PPI 0.9725
26 39J 0.9724
27 AOA 0.9724
28 MB3 0.9689
29 GLY 0.9682
30 2RA 0.9678
31 GLV 0.9676
32 DXX 0.9675
33 GOA 0.9670
34 F50 0.9664
35 DGY 0.9662
36 03W 0.9662
37 DMI 0.9660
38 DBB 0.9659
39 THR 0.9654
40 KG7 0.9653
41 3PY 0.9653
42 2KT 0.9651
43 C2N 0.9649
44 HIU 0.9634
45 SAR 0.9634
46 BAL 0.9621
47 F3V 0.9620
48 DCY 0.9620
49 ABA 0.9611
50 B20 0.9606
51 0PY 0.9605
52 DTI 0.9601
53 ALF 0.9601
54 HVB 0.9598
55 BNZ 0.9596
56 BMD 0.9591
57 BUA 0.9591
58 KSW 0.9586
59 A3B 0.9580
60 AGU 0.9568
61 HSL 0.9564
62 AKR 0.9563
63 4AX 0.9559
64 R3W 0.9550
65 P1R 0.9548
66 3OH 0.9544
67 BAQ 0.9544
68 PHZ 0.9537
69 MGX 0.9533
70 MMZ 0.9532
71 NHY 0.9529
72 HAE 0.9528
73 TAY 0.9523
74 3ZS 0.9522
75 3MT 0.9510
76 MLI 0.9509
77 XAP 0.9500
78 61G 0.9497
79 2A3 0.9494
80 BUQ 0.9493
81 GBL 0.9493
82 PPF 0.9489
83 6SP 0.9481
84 TSZ 0.9477
85 2A1 0.9472
86 BRP 0.9466
87 GOL 0.9465
88 DMG 0.9465
89 HLT 0.9458
90 ATQ 0.9457
91 3HR 0.9455
92 MLA 0.9451
93 ATO 0.9443
94 1CB 0.9439
95 NMU 0.9437
96 9A4 0.9431
97 PXO 0.9422
98 L60 0.9419
99 2AI 0.9418
100 3TR 0.9408
101 3GR 0.9407
102 HOW 0.9400
103 BXA 0.9389
104 AMT 0.9380
105 3BB 0.9378
106 MR3 0.9378
107 HYN 0.9375
108 PZO 0.9375
109 9PO 0.9369
110 3HL 0.9368
111 J3K 0.9366
112 C5J 0.9366
113 A2Q 0.9365
114 IVA 0.9364
115 1MZ 0.9363
116 EGD 0.9359
117 2MZ 0.9356
118 BUB 0.9355
119 MTG 0.9352
120 MLM 0.9352
121 4MZ 0.9346
122 SLP 0.9345
123 TRI 0.9345
124 IMD 0.9342
125 7EX 0.9333
126 V1L 0.9328
127 LER 0.9319
128 23W 0.9319
129 IPH 0.9317
130 5MP 0.9317
131 CAQ 0.9316
132 93Q 0.9316
133 HUH 0.9310
134 24T 0.9309
135 LGA 0.9309
136 2IM 0.9309
137 L89 0.9308
138 938 0.9297
139 76X 0.9291
140 GXV 0.9288
141 MEU 0.9283
142 HRZ 0.9281
143 ETF 0.9281
144 HVK 0.9280
145 93B 0.9280
146 1AN 0.9279
147 2HA 0.9278
148 JZ0 0.9278
149 MZY 0.9277
150 DTL 0.9271
151 2AP 0.9270
152 MBN 0.9270
153 2AF 0.9269
154 FP2 0.9267
155 CP2 0.9266
156 HV2 0.9258
157 5KX 0.9257
158 92Z 0.9256
159 3AP 0.9248
160 BEW 0.9246
161 OXE 0.9244
162 8LG 0.9242
163 2CH 0.9236
164 HAI 0.9231
165 CHT 0.9222
166 JZ6 0.9219
167 4AP 0.9215
168 HTS 0.9214
169 MRY 0.9212
170 192 0.9209
171 TCV 0.9199
172 3CL 0.9197
173 WOT 0.9195
174 XIX 0.9194
175 CXL 0.9185
176 CYH 0.9185
177 J1Z 0.9180
178 AAE 0.9177
179 6X8 0.9160
180 GXE 0.9154
181 PRI 0.9154
182 YAN 0.9145
183 3ZQ 0.9128
184 HSW 0.9118
185 280 0.9108
186 1BP 0.9108
187 2HP 0.9105
188 MZ0 0.9103
189 BYZ 0.9100
190 CEJ 0.9099
191 TTO 0.9093
192 P2D 0.9091
193 ES3 0.9090
194 4XX 0.9090
195 TMZ 0.9085
196 PYZ 0.9080
197 E60 0.9078
198 DCD 0.9076
199 4DX 0.9074
200 HPY 0.9074
201 FW5 0.9065
202 40O 0.9062
203 TAU 0.9052
204 NVI 0.9051
205 BAE 0.9048
206 DTT 0.9040
207 SSN 0.9037
208 8CL 0.9033
209 URA 0.9030
210 TFB 0.9029
211 LG3 0.9019
212 ETM 0.9019
213 285 0.9018
214 ODV 0.9017
215 H3M 0.9014
216 D2P 0.9013
217 25T 0.9009
218 8GF 0.9008
219 PRS 0.9004
220 VAL 0.9000
221 PRO 0.9000
222 278 0.8997
223 ITU 0.8990
224 CYT 0.8989
225 FJO 0.8988
226 03S 0.8986
227 HCS 0.8983
228 8X3 0.8981
229 2HE 0.8974
230 POA 0.8974
231 DAB 0.8974
232 IQ0 0.8967
233 FMS 0.8961
234 TFS 0.8961
235 NVA 0.8961
236 TMT 0.8960
237 26D 0.8960
238 DUC 0.8948
239 AKB 0.8947
240 P7I 0.8947
241 LG5 0.8945
242 ALO 0.8945
243 PIH 0.8943
244 BVF 0.8942
245 HHN 0.8940
246 HSE 0.8938
247 DTU 0.8929
248 CSS 0.8925
249 CIG 0.8924
250 RCO 0.8920
251 FOA 0.8913
252 CNH 0.8904
253 VSO 0.8904
254 HGW 0.8900
255 2PC 0.8899
256 TBU 0.8899
257 ICN 0.8892
258 FCN 0.8888
259 CRS 0.8886
260 TMO 0.8885
261 RP7 0.8882
262 1DH 0.8881
263 BVG 0.8880
264 JBN 0.8879
265 9X7 0.8873
266 PUT 0.8866
267 3CH 0.8862
268 T2C 0.8860
269 MAK 0.8859
270 NCM 0.8858
271 MSF 0.8856
272 PYC 0.8856
273 TAN 0.8855
274 BVC 0.8850
275 IDH 0.8849
276 BF4 0.8845
277 PO4 0.8845
278 FPO 0.8842
279 2PA 0.8834
280 2EZ 0.8832
281 TB0 0.8830
282 MMU 0.8823
283 EDO 0.8817
284 ICC 0.8814
285 1XX 0.8812
286 M3T 0.8808
287 4H2 0.8805
288 8FH 0.8801
289 HGQ 0.8797
290 B3R 0.8793
291 PAE 0.8778
292 TP5 0.8765
293 HVQ 0.8762
294 GB 0.8762
295 RSF 0.8760
296 4CH 0.8755
297 DPR 0.8753
298 YHO 0.8732
299 2MH 0.8727
300 WBU 0.8727
301 ECE 0.8722
302 OSM 0.8719
303 FUS 0.8716
304 284 0.8714
305 URF 0.8707
306 CP 0.8702
307 3SY 0.8697
308 NEQ 0.8681
309 273 0.8671
310 BML 0.8670
311 25R 0.8665
312 IOL 0.8665
313 SYN 0.8665
314 ART 0.8664
315 MMQ 0.8663
316 4JU 0.8658
317 1DU 0.8651
318 4JN 0.8650
319 282 0.8622
320 FPY 0.8603
321 PCR 0.8600
322 PEJ 0.8595
323 HQE 0.8590
324 JZ3 0.8587
325 AF3 0.8576
326 ABN 0.8574
327 4HS 0.8567
328 HZP 0.8561
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4O8A; Ligand: FAD; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 4o8a.bio2) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 5M42 FMN 46.595
2 3HAZ FAD 48.7627
3 3HAZ FAD 48.7627
Pocket No.: 2; Query (leader) PDB : 4O8A; Ligand: FAD; 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: 4o8a.bio2) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4O8A; Ligand: 2OP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4o8a.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4O8A; Ligand: 2OP; 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: 4o8a.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4O8A; Ligand: FAD; Similar sites found with APoc: 3
This union binding pocket(no: 5) in the query (biounit: 4o8a.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 5M42 FMN 46.595
2 3HAZ FAD 48.7627
3 3HAZ FAD 48.7627
Pocket No.: 6; Query (leader) PDB : 4O8A; Ligand: 2OP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4o8a.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
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