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Receptor
PDB id Resolution Class Description Source Keywords
4PG0 1.9 Å EC: 4.1.99.5 INSIGHTS INTO SUBSTRATE AND METAL BINDING FROM THE CRYSTAL S OF CYANOBACTERIAL ALDEHYDE DEFORMYLATING OXYGENASE WITH SUBB OUND PROCHLOROCOCCUS MARINUS NON-HEME DI-IRON PROTEIN HYDROCARBON PRODUCTION ALPHA-HELIOXIDOREDUCTASE
Ref.: INSIGHTS INTO SUBSTRATE AND METAL BINDING FROM THE STRUCTURE OF CYANOBACTERIAL ALDEHYDE DEFORMYLATING WITH SUBSTRATE BOUND. ACS CHEM.BIOL. V. 9 2584 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
Y39 A:303;
Valid;
none;
submit data
212.328 C13 H24 O2 CCCCC...
FE A:301;
A:302;
Part of Protein;
Part of Protein;
none;
none;
submit data
55.845 Fe [Fe+3...
DMS A:304;
Invalid;
none;
submit data
78.133 C2 H6 O S CS(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4PGK 2.17 Å EC: 4.1.99.5 INSIGHTS INTO SUBSTRATE AND METAL BINDING FROM THE CRYSTAL S OF CYANOBACTERIAL ALDEHYDE DEFORMYLATING OXYGENASE WITH SUBB OUND PROCHLOROCOCCUS MARINUS NON-HEME DI-IRON PROTEIN HYDROCARBON PRODUCTION ALPHA-HELIOXIDOREDUCTASE
Ref.: INSIGHTS INTO SUBSTRATE AND METAL BINDING FROM THE STRUCTURE OF CYANOBACTERIAL ALDEHYDE DEFORMYLATING WITH SUBSTRATE BOUND. ACS CHEM.BIOL. V. 9 2584 2014
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4PG1 - Y39 C13 H24 O2 CCCCCCCCC[....
2 4PGK - Y69 C17 H34 O4 CCOCCOCCOC....
3 4PGI - Y69 C17 H34 O4 CCOCCOCCOC....
4 4TW3 - STE C18 H36 O2 CCCCCCCCCC....
5 4PG0 - Y39 C13 H24 O2 CCCCCCCCC[....
6 4KVS - 6NA C6 H12 O2 CCCCCC(=O)....
7 4KVQ - PLM C16 H32 O2 CCCCCCCCCC....
8 4KVR - 6NA C6 H12 O2 CCCCCC(=O)....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4PG1 - Y39 C13 H24 O2 CCCCCCCCC[....
2 4PGK - Y69 C17 H34 O4 CCOCCOCCOC....
3 4PGI - Y69 C17 H34 O4 CCOCCOCCOC....
4 4TW3 - STE C18 H36 O2 CCCCCCCCCC....
5 4PG0 - Y39 C13 H24 O2 CCCCCCCCC[....
6 4KVS - 6NA C6 H12 O2 CCCCCC(=O)....
7 4KVQ - PLM C16 H32 O2 CCCCCCCCCC....
8 4KVR - 6NA C6 H12 O2 CCCCCC(=O)....
9 4QUW - PL3 C16 H34 O CCCCCCCCCC....
10 4RC5 - PL3 C16 H34 O CCCCCCCCCC....
11 4RC8 - STE C18 H36 O2 CCCCCCCCCC....
12 5K52 - OCD C18 H36 O CCCCCCCCCC....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4PG1 - Y39 C13 H24 O2 CCCCCCCCC[....
2 4PGK - Y69 C17 H34 O4 CCOCCOCCOC....
3 4PGI - Y69 C17 H34 O4 CCOCCOCCOC....
4 4TW3 - STE C18 H36 O2 CCCCCCCCCC....
5 4PG0 - Y39 C13 H24 O2 CCCCCCCCC[....
6 4KVS - 6NA C6 H12 O2 CCCCCC(=O)....
7 4KVQ - PLM C16 H32 O2 CCCCCCCCCC....
8 4KVR - 6NA C6 H12 O2 CCCCCC(=O)....
9 5K53 - STE C18 H36 O2 CCCCCCCCCC....
10 4RC7 - PL3 C16 H34 O CCCCCCCCCC....
11 4QUW - PL3 C16 H34 O CCCCCCCCCC....
12 4RC5 - PL3 C16 H34 O CCCCCCCCCC....
13 4RC8 - STE C18 H36 O2 CCCCCCCCCC....
14 5K52 - OCD C18 H36 O CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: Y39; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 Y39 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4PGK; Ligand: Y69; Similar sites found with APoc: 314
This union binding pocket(no: 1) in the query (biounit: 4pgk.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 5NNT DPV None
2 4FHT DHB None
3 1B4B ARG None
4 2FP2 TSA None
5 3GF2 SAL None
6 2ALG DAO None
7 4UP5 94W None
8 4WG0 CHD None
9 3D04 SAK None
10 4F4S EFO None
11 2CNT COA None
12 1AWI PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO None
13 1UO5 PIH None
14 6CAY ERG None
15 3O01 DXC 0.819672
16 1TIQ COA 1.11111
17 1UF5 CDT 1.22951
18 4KWD JF2 1.22951
19 4DE3 DN8 1.63934
20 4OAR 2S0 1.63934
21 1SR7 MOF 1.63934
22 4NVP 7CH 1.91388
23 2HFN FMN 1.96078
24 5EY0 GTP 2.04918
25 3RI1 3RH 2.04918
26 3B9Z CO2 2.06186
27 2YJD YJD 2.08333
28 3B6C SDN 2.13675
29 3G5K BB2 2.18579
30 5FS0 5JC 2.36967
31 3W54 RNB 2.45902
32 3X01 AMP 2.45902
33 6DIO CIT 2.45902
34 6B21 C9V 2.45902
35 1I0B PEL 2.45902
36 5ZQ4 AMP 2.45902
37 2HHP FLC 2.45902
38 5VRH OLB 2.45902
39 4DXJ 0M9 2.45902
40 4I90 CHT 2.45902
41 5V3Y 5V8 2.45902
42 3NJQ NJQ 2.59067
43 5UC9 MYR 2.65487
44 1SJD NPG 2.71739
45 1X0P FAD 2.7972
46 5UGW GSH 2.85714
47 1FX8 BOG 2.86885
48 1ZPD CIT 2.86885
49 2YFB SIN 2.86885
50 5OKL PAM 2.86885
51 1WS1 BB2 2.86885
52 5V13 JH3 2.86885
53 3T03 3T0 2.86885
54 2HFP NSI 2.86885
55 1RQJ RIS 2.86885
56 3OZV ECN 2.86885
57 1NF8 BOG 2.89855
58 4RHP PEF 2.97872
59 1M48 FRG 3.00752
60 3E3U NVC 3.04569
61 2GBB CIT 3.20513
62 3TD3 GLY 3.25203
63 4V3I ASP LEU THR ARG PRO 3.27869
64 4QWT ACD 3.27869
65 2RH1 CLR 3.27869
66 6C1R EFD 3.27869
67 3ET1 ET1 3.27869
68 5D6T NGA 3.27869
69 5ZKC 3C0 3.27869
70 3SP6 IL2 3.27869
71 3KU0 ADE 3.27869
72 2BJ4 OHT 3.27869
73 2NPA MMB 3.27869
74 3KP6 SAL 3.31126
75 1C9K 5GP 3.33333
76 1HBK MYR 3.37079
77 1HBK COA 3.37079
78 4WGF HX2 3.41463
79 6GL8 F3Q 3.48837
80 4JE7 BB2 3.5533
81 4DR9 BB2 3.64583
82 2V57 PRL 3.68421
83 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 3.68852
84 4MGA 27L 3.68852
85 3NB0 G6P 3.68852
86 4TV1 36M 3.68852
87 4YSX E23 3.68852
88 2OZ5 7XY 3.68852
89 4TUZ 36J 3.68852
90 2GWH PCI 3.68852
91 4MGD 27N 3.68852
92 5HYR EST 3.68852
93 5WGQ EST 3.68852
94 5DXE EST 3.68852
95 4MG8 27J 3.68852
96 4MG9 27K 3.68852
97 5WGD EST 3.68852
98 3UUD EST 3.68852
99 2QZO KN1 3.68852
100 4Q0A GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 3.68852
101 2GJ5 VD3 3.7037
102 1DTL BEP 3.72671
103 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 3.76569
104 3JUQ AKD 3.78378
105 4WH9 3M8 3.82514
106 2WG9 OCA 3.84615
107 4HDK 13X 4
108 4WQ2 3SU 4.04624
109 3WUR O4B 4.09357
110 3W5N RAM 4.09836
111 3KAL HGS 4.09836
112 3L1N PLM 4.12371
113 5DCH 1YO 4.16667
114 1G27 BB1 4.16667
115 2GJ3 FAD 4.16667
116 3ZUY TCH 4.33437
117 3QKD HI0 4.41989
118 1BWO LPC 4.44444
119 5UC1 486 4.5045
120 1ZED PNP 4.5082
121 4IA6 EIC 4.5082
122 5KDX GAL TNR 4.5082
123 2Q4G CIT 4.5082
124 5IKR ID8 4.5082
125 4REF 3N0 4.5082
126 4RYV ZEA 4.51613
127 1XW6 GSH 4.58716
128 4XB4 45D 4.60526
129 4QVX 3CQ 4.79042
130 2OKL BB2 4.86486
131 2UW1 GVM 4.91803
132 5KD8 TNR 4.91803
133 4DK7 0KS 4.91803
134 3CV2 COA 4.91803
135 5H06 MAL 4.91803
136 3KFC 61X 4.91803
137 5FUS DAO 4.91803
138 5B25 4QJ 4.91803
139 2F2G HMH 4.97738
140 2Q4X HMH 4.97738
141 5CHR 4NC 5.10949
142 1XXA ARG 5.12821
143 5X13 HC4 5.31915
144 6CB2 OLC 5.32787
145 1TV5 N8E 5.32787
146 1E4I NFG 5.32787
147 1XMY ROL 5.32787
148 6BMS PLM 5.32787
149 1XM4 PIL 5.32787
150 3SQP 3J8 5.32787
151 1XMU ROF 5.32787
152 4U0S ADP 5.32787
153 4XDA ADP 5.32787
154 3B99 U51 5.32787
155 5IKI A9H 5.32787
156 3E70 GDP 5.32787
157 3AXM 6PG 5.45073
158 5XJ7 87O 5.47264
159 5LX9 OLB 5.7377
160 6F6E PLM 5.7377
161 5IUY BOG 5.7377
162 6MVU K4V 5.7377
163 1T0S BML 5.7377
164 3MBG FAD 5.7554
165 1Q1Y BB2 5.75916
166 3FAL REA 5.78512
167 5X3R 7Y3 5.85366
168 1ID0 ANP 5.92105
169 2BHW NEX 6.03448
170 3TDC 0EU 6.14754
171 4MRP GSH 6.14754
172 1M2Z BOG 6.14754
173 4OKZ 3E9 6.14754
174 6CGN DA 6.14754
175 2CIX CEJ 6.14754
176 4L77 CNL 6.14754
177 4KIB SAH 6.14754
178 6GMN F4E 6.18557
179 3F8C HT1 6.34921
180 5JF2 SF7 6.37255
181 3O55 FAD 6.4
182 3G58 988 6.55738
183 3PF7 MLA 6.55738
184 5L2R MLA 6.55738
185 5Z3I ADE 6.55738
186 1NRL SRL 6.55738
187 3G4G D71 6.55738
188 1MID LAP 6.59341
189 1EYQ NAR 6.75676
190 2D5X L35 6.84932
191 5NCB JZ3 6.96721
192 3AQT RCO 6.96721
193 4DW4 U5P 7.18563
194 1NU4 MLA 7.2165
195 1VJE MSE 7.22892
196 1XVB BHL 7.37705
197 1XVB 3BR 7.37705
198 3GFZ FMN 7.37705
199 4RW3 TDA 7.37705
200 4Q86 AMP 7.37705
201 5Y02 HBX 7.47664
202 4HBM 0Y7 7.5
203 1ZEI CRS 7.54717
204 5UC4 83S 7.72727
205 2VKL MLT 7.77778
206 2BCG GER 7.78689
207 4G86 BNT 7.78689
208 5OSW DIU 7.78689
209 5CX6 CDP 7.78689
210 5M36 9SZ 7.86026
211 5KAU RHQ 7.87879
212 5MTE BB2 8.0292
213 4R29 SAM 8.03571
214 5V03 658 8.05369
215 5OVV ACE ILE GLU SER THR GLU ILE 8.13008
216 2B96 ANN 8.13008
217 6BR9 6OU 8.19672
218 6BR9 PGV 8.19672
219 5AZC PGT 8.19672
220 1J78 OLA 8.19672
221 6BMM OLB 8.19672
222 2BIF BOG 8.19672
223 4NTO 1PW 8.21256
224 4LWU 20U 8.23529
225 4O4Z N2O 8.44156
226 1R6N 434 8.53081
227 5TG5 JW8 8.60656
228 5X80 SAL 8.75
229 3O5N BR0 8.92857
230 5TDU PCR 9.01639
231 2JHP GUN 9.01639
232 4OKD GLC GLC GLC 9.01639
233 3RMK BML 9.01639
234 5HCN DAO 9.01639
235 5MBC FMN 9.01639
236 5C9J DAO 9.09091
237 5WL1 CUY 9.09091
238 5WL1 D3D 9.09091
239 1NTV ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 9.21053
240 4IBF 1D5 9.30233
241 4OGQ 1O2 9.30233
242 4OGQ 7PH 9.30233
243 4OGQ UMQ 9.30233
244 4OGQ 2WD 9.30233
245 4OGQ SQD 9.30233
246 1Y4Z PCI 9.33333
247 4OAS 2SW 9.375
248 4UBS DIF 9.42623
249 2Z9I GLY ALA THR VAL 9.42623
250 3DTU DXC 9.42623
251 1PFK ADP 9.42623
252 5OCA 9QZ 9.52381
253 3BEJ MUF 9.66387
254 3CXH SMA 9.67742
255 4URX HXY 9.72973
256 4URX FK1 9.72973
257 4DOO DAO 9.7561
258 3DCT 064 9.78723
259 4RQL SNE 9.83607
260 3GYT DL4 9.83607
261 3RLF MAL 10
262 5ICK FEZ 10.0437
263 3RUU 37G 10.0437
264 6A5Y 9R0 10.0877
265 6A5Y 9CR 10.0877
266 4V1F BQ1 10.4651
267 6BR8 PGV 10.6557
268 6BR8 6OU 10.6557
269 3UG4 AHR 10.6557
270 1S8G DAO 10.7438
271 1XZ3 ICF 10.9195
272 1PIG GLC GLC 11.0656
273 5W7B MYR 11.3475
274 4MA7 P2Z 11.4035
275 5MRH Q9Z 11.4754
276 5N8V KZZ 11.5942
277 1NHZ 486 11.8852
278 2HJ3 FAD 12
279 6BVJ EAS 12.5749
280 6BVL EBY 12.5749
281 6BVI EC4 12.5749
282 5C1M OLC 12.7049
283 5C1M CLR 12.7049
284 5C1M 4VO 12.7049
285 3GWN FAD 13.1579
286 5A4W QCT 13.2075
287 4RJD TFP 13.6364
288 4OB6 S2T 13.9344
289 5V4R MGT 14.1975
290 2XN5 FUN 14.2857
291 2QQC AG2 15.0943
292 3EE4 MYR 15.1639
293 5W97 CHD 15.2174
294 5ZCO CHD 15.2174
295 5Z84 CHD 15.2174
296 1N13 AG2 15.3846
297 3ZC7 ATP 15.873
298 1LNX URI 16.0494
299 5OLK DTP 16.8033
300 2PRG BRL 17.0455
301 6C0B PAM 17.2131
302 5MWE TCE 17.284
303 5LWY OLA 17.6471
304 5LWY OLB 17.6471
305 5W3Y ACO 18.4426
306 3SE5 ANP 18.9024
307 2Y69 CHD 20
308 3CHT 4NB 20.4918
309 1S17 GNR 20.5556
310 2CB8 MYA 21.8391
311 4ZGM 32M 22.5806
312 2WOR 2AN 24
313 3KPE TM3 27.451
314 2VWA PTY 29.703
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