Receptor
PDB id Resolution Class Description Source Keywords
2J5S 1.57 Å EC: 3.7.1.7 STRUCTURAL OF ABDH, A BETA-DIKETONE HYDROLASE FROM THE CYANOBACTERIUM ANABAENA SP. PCC 7120 BOUND TO (S)-3- O XOCYCLOHEXYL ACETIC ACID ANABAENA SP. ENZYME EVOLUTION C-C BOND HYDROLASE HYDROLASE LYASE CROTONASE BIOCATALYSIS BETA-DIKETONE
Ref.: STRUCTURAL CHARACTERISATION OF A BETA DIKETONE HYDROLASE FROM THE CYANOBACTERIUM ANABAENA SP. PCC 7120 IN NATIVE AND PRODUCT BOUND FORMS, A COENZYME A-INDEPENDENT MEMBER OF THE CROTONASE SUPRAFAMILY BIOCHEMISTRY V. 46 137 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
KTA A:1253;
B:1253;
Valid;
Valid;
none;
none;
submit data
156.179 C8 H12 O3 C1C[C...
NI A:1254;
B:1254;
Invalid;
Invalid;
none;
none;
submit data
58.693 Ni [Ni+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2J5S 1.57 Å EC: 3.7.1.7 STRUCTURAL OF ABDH, A BETA-DIKETONE HYDROLASE FROM THE CYANOBACTERIUM ANABAENA SP. PCC 7120 BOUND TO (S)-3- O XOCYCLOHEXYL ACETIC ACID ANABAENA SP. ENZYME EVOLUTION C-C BOND HYDROLASE HYDROLASE LYASE CROTONASE BIOCATALYSIS BETA-DIKETONE
Ref.: STRUCTURAL CHARACTERISATION OF A BETA DIKETONE HYDROLASE FROM THE CYANOBACTERIUM ANABAENA SP. PCC 7120 IN NATIVE AND PRODUCT BOUND FORMS, A COENZYME A-INDEPENDENT MEMBER OF THE CROTONASE SUPRAFAMILY BIOCHEMISTRY V. 46 137 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2J5S - KTA C8 H12 O3 C1C[C@@H](....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2J5S - KTA C8 H12 O3 C1C[C@@H](....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1SZO - CAX C10 H18 O3 C[C@@H]1C(....
2 2J5S - KTA C8 H12 O3 C1C[C@@H](....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: KTA; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 KTA 1 1
2 3OC 0.439024 0.818182
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2J5S; Ligand: KTA; Similar sites found: 330
This union binding pocket(no: 1) in the query (biounit: 2j5s.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3ZZS TRP 0.0007018 0.4372 None
2 1ULE GLA GAL NAG 0.006924 0.43162 None
3 2GTE VA 0.02494 0.40703 None
4 1N9L FMN 0.001499 0.40143 None
5 3O2K DST 0.008474 0.40418 1.52091
6 1DB1 VDX 0.03602 0.40862 1.5444
7 1VQ2 DDN 0.00176 0.44482 1.5544
8 4JP3 CIT 0.002083 0.41742 1.67364
9 1WL4 COA 0.001872 0.4303 1.76322
10 4C0C WVH 0.0006291 0.44923 1.90114
11 1BDB NAD 0.004914 0.43229 1.90114
12 1N6B DMZ 0.00137 0.42895 1.90114
13 4KS1 2H8 0.00234 0.42664 1.90114
14 1DXY NAD 0.02314 0.41288 1.90114
15 1PKK DCP 0.001842 0.40423 1.96078
16 3O03 NAP 0.01379 0.40671 2.06186
17 2ZO9 MLI 0.00001553 0.49734 2.28137
18 1A5Z OXM 0.0005308 0.48506 2.28137
19 2BGM NAJ 0.002234 0.43776 2.28137
20 4PB2 5UD 0.0002696 0.4264 2.28137
21 1R0X ATP 0.00125 0.42547 2.28137
22 2OWZ F6P 0.002251 0.42318 2.28137
23 3MAG 3MA 0.02086 0.42226 2.28137
24 4AF0 MOA 0.0007383 0.42151 2.28137
25 1KW6 BPY 0.009357 0.41606 2.28137
26 2Z9V PXM 0.004713 0.41474 2.28137
27 1Z44 NPO 0.04245 0.4133 2.28137
28 4AF0 IMP 0.007262 0.41151 2.28137
29 4QN7 G39 0.004264 0.40849 2.28137
30 1MG1 MAL 0.001745 0.40504 2.28137
31 1X1T NAD 0.001295 0.45564 2.30769
32 3MB5 SAM 0.0004044 0.46148 2.35294
33 2Q2V NAD 0.004764 0.40437 2.35294
34 1O6B ADP 0.01117 0.40181 2.36686
35 4NVP 7CH 0.002349 0.41798 2.39234
36 2PJL 047 0.0008371 0.43246 2.42915
37 1ZZ7 S0H 0.002086 0.4294 2.52525
38 2ZX7 ZX7 0.00002647 0.48208 2.6616
39 2P8B NSK 0.003263 0.45395 2.6616
40 4RJK PYR 0.005565 0.43617 2.6616
41 1YOE RIB 0.0004746 0.43488 2.6616
42 1V1A ADP 0.0008088 0.42664 2.6616
43 1V1A KDG 0.0003698 0.42508 2.6616
44 1I0Z OXM 0.01394 0.42383 2.6616
45 3OND NAD 0.00388 0.42195 2.6616
46 3OND ADN 0.00388 0.42195 2.6616
47 2F2U M77 0.003365 0.41055 2.6616
48 1M5B BN1 0.01168 0.40955 2.6616
49 2YYJ 4HP 0.02847 0.40543 2.6616
50 2YYJ FAD 0.02847 0.40543 2.6616
51 1G2N EPH 0.02914 0.40347 2.6616
52 4IXW IXW 0.006761 0.40335 2.6616
53 1R6D DAU 0.01559 0.40179 2.6616
54 1R6D NAD 0.01728 0.40077 2.6616
55 1M7Y PPG 0.00471 0.40076 2.6616
56 1EDO NAP 0.005745 0.42834 2.86885
57 2F3R G5P 0.0008545 0.44711 2.89855
58 2JE7 XMM 0.0007389 0.42488 2.92887
59 3NOJ PYR 0.001745 0.4356 2.94118
60 1XE7 GUN 0.00197 0.46636 2.95567
61 2RDT 2RD 0.000198 0.48552 3.04183
62 1D09 PAL 0.0007263 0.48154 3.04183
63 3P3N AKG 0.0002676 0.48141 3.04183
64 2BJK NAD 0.000264 0.47096 3.04183
65 4A3R CIT 0.00009152 0.46958 3.04183
66 1RP0 AHZ 0.0006697 0.4658 3.04183
67 4OYA 1VE 0.001769 0.46239 3.04183
68 4M51 BEZ 0.003541 0.44559 3.04183
69 4HZD COA 0.0007896 0.43532 3.04183
70 3DJL FAD 0.00571 0.43309 3.04183
71 4G87 UD1 0.002157 0.43035 3.04183
72 1KWK GAL 0.0002177 0.42951 3.04183
73 3CL7 HYN 0.0005501 0.42595 3.04183
74 2RDT FMN 0.004146 0.42572 3.04183
75 1CKM GTP 0.002036 0.42425 3.04183
76 2WL9 MBD 0.00003056 0.42334 3.04183
77 2WA4 069 0.001661 0.41743 3.04183
78 2ZQ0 ACR 0.01352 0.416 3.04183
79 2YP9 SIA CMO 0.0008635 0.416 3.04183
80 3K37 BCZ 0.01633 0.41336 3.04183
81 4LHM AZZ 0.01016 0.4059 3.04183
82 1NU4 MLA 0.03087 0.42102 3.09278
83 1Y9Q MED 0.0001331 0.49485 3.125
84 3R51 MMA 0.01593 0.42093 3.125
85 3K9W 4PS 0.00899 0.43142 3.20856
86 3K9W ADE 0.00899 0.43142 3.20856
87 4NAO AKG 0.001334 0.45784 3.37423
88 4N7C AEF 0.01877 0.40483 3.40909
89 4OE4 NAD 0.0001313 0.45716 3.42205
90 4GQB 0XU 0.002744 0.43111 3.42205
91 2XCG XCG 0.001423 0.41936 3.42205
92 4CCO OGA 0.005988 0.41043 3.42205
93 2XDQ MGX 0.02612 0.4101 3.42205
94 3WE0 FAD 0.006679 0.4094 3.42205
95 4DYO SD4 0.00516 0.40806 3.42205
96 3DER ALA LYS 0.0008521 0.40379 3.42205
97 2FR6 URI 0.0008162 0.41028 3.42466
98 1EP2 ORO 0.003366 0.41107 3.44828
99 1EP2 FMN 0.003508 0.40255 3.44828
100 2C7G FAD 0.01098 0.40992 3.50877
101 1SBZ FMN 0.003778 0.40679 3.5533
102 1ZK4 NAP 0.006222 0.43157 3.58566
103 1ZK4 AC0 0.006222 0.43157 3.58566
104 3ZPG 5GP 0.01834 0.41784 3.66492
105 4IAE 1DX 0.002905 0.42807 3.7037
106 4EKV BTN 0.001043 0.42833 3.77358
107 3CKZ ZMR 0.00007548 0.48057 3.80228
108 1YBH FAD 0.001989 0.45516 3.80228
109 1LDM NAD 0.001066 0.4549 3.80228
110 3CXO 1N5 0.0002364 0.44877 3.80228
111 4B7J G39 0.000485 0.4404 3.80228
112 3Q9T FAY 0.001317 0.43073 3.80228
113 1P4C FMN 0.00561 0.4275 3.80228
114 2NZ2 ASP 0.002429 0.42666 3.80228
115 1KTC NGA 0.003161 0.42193 3.80228
116 3CXO 3LR 0.001291 0.41942 3.80228
117 1YBH P22 0.002666 0.41095 3.80228
118 2YBQ UP2 0.003953 0.41083 3.80228
119 1YBH CIE 0.007336 0.40405 3.80228
120 3N2O AG2 0.0125 0.40306 3.80228
121 1LVL FAD 0.01129 0.40076 3.80228
122 1SAZ ACP 0.02448 0.40615 3.93701
123 2IMP NAI 0.0003508 0.48251 4.18251
124 4KCF AKM 0.0003583 0.4635 4.18251
125 4LCQ URQ 0.0001112 0.45728 4.18251
126 1F1V DHY 0.0004161 0.45184 4.18251
127 4KCF FMN 0.0004533 0.44668 4.18251
128 4TSK NDP 0.005116 0.42365 4.18251
129 4Q3R XA2 0.0007883 0.42224 4.18251
130 2IMP LAC 0.0006157 0.41653 4.18251
131 2Q8H TF4 0.02371 0.41222 4.18251
132 3I51 45C 0.002287 0.4122 4.18251
133 1XOC VAL ASP SER LYS ASN THR SER SER TRP 0.005469 0.40982 4.18251
134 2QS8 MET 0.003264 0.40508 4.18251
135 2V7T SAH 0.03381 0.40507 4.18251
136 4Q3S X7A 0.00005775 0.40383 4.18251
137 3GE7 AFQ 0.005559 0.40193 4.18251
138 1JQI FAD 0.007078 0.40151 4.18251
139 1Q0H NDP 0.007964 0.40997 4.18719
140 3TA2 AKG 0.0006952 0.42898 4.23729
141 1MXI SAH 0.001618 0.40033 4.375
142 1C1L GAL BGC 0.01556 0.40861 4.37956
143 2VKL MLT 0.01979 0.42346 4.44444
144 2WCI GSH 0.0116 0.40343 4.44444
145 3LEO GSH 0.004281 0.40089 4.51613
146 4MOB ADP 0.00004049 0.46243 4.56274
147 3FSJ D7K 0.003003 0.43966 4.56274
148 3FPZ AHZ 0.005213 0.43471 4.56274
149 3H86 AP5 0.001755 0.43376 4.56274
150 2ZI8 SDT 0.0007217 0.4284 4.56274
151 1D6H COA 0.003382 0.42059 4.56274
152 1D3V ABH 0.001058 0.41777 4.56274
153 1Z6K OAA 0.0001525 0.41314 4.56274
154 4M5P MLA 0.03481 0.4105 4.56274
155 2QCX PF1 0.008702 0.4088 4.56274
156 4QCK ASD 0.0001699 0.40181 4.56274
157 1SS4 CIT 0.0109 0.46348 4.57516
158 3TN7 NJP 0.001859 0.41659 4.66926
159 3IU9 T07 0.00002525 0.51494 4.94297
160 3TKA CTN 0.000711 0.51303 4.94297
161 1T0S BML 0.0008872 0.47438 4.94297
162 3UXL CFI 0.0008403 0.47171 4.94297
163 1F8F NAD 0.0007852 0.45389 4.94297
164 2R7K ACP 0.003856 0.44679 4.94297
165 2R7K AMZ 0.003856 0.44679 4.94297
166 4CMF PXG 0.001303 0.44191 4.94297
167 1EYE PMM 0.0006168 0.43361 4.94297
168 4R33 SAH 0.00172 0.42045 4.94297
169 4R33 TRP 0.00172 0.42045 4.94297
170 1LTH NAD 0.006383 0.41689 4.94297
171 1Z45 NAD 0.002166 0.41283 4.94297
172 1G6O ADP 0.01524 0.40361 4.94297
173 1ZFJ IMP 0.04828 0.40103 4.94297
174 4C6F NCD 0.002446 0.41593 5.08906
175 4C6F DOR 0.002446 0.41593 5.08906
176 1JA9 NDP 0.001197 0.45569 5.10949
177 1JA9 PYQ 0.001399 0.41818 5.10949
178 1JSH SIA GAL 0.0005399 0.42251 5.11364
179 1O7N IND 0.00003145 0.46482 5.15464
180 5RHN 8BR 0.002677 0.40087 5.21739
181 1TUV VK3 0.01435 0.42321 5.26316
182 4COQ SAN 0.007067 0.41833 5.26316
183 3NGU ADP 0.002135 0.40872 5.29801
184 2BLE 5GP 0.0004172 0.46795 5.32319
185 2VJJ RAM GLC GAL NAG NAG GLC 0.001819 0.43589 5.32319
186 3F3E LEU 0.00254 0.41904 5.32319
187 2ZWS PLM 0.03773 0.41616 5.32319
188 1SQ5 PAU 0.00811 0.40497 5.32319
189 2CKM AA7 0.00791 0.40477 5.32319
190 4C25 13P 0.00343 0.40432 5.32319
191 2JEN GLC GLC BGC XYS BGC XYS 0.02535 0.40396 5.36398
192 1NVU GTP 0.004476 0.42443 5.42169
193 1ECM TSA 0.001242 0.43283 5.50459
194 2C1Q BTN 0.0006982 0.44211 5.55556
195 4N02 FNR 0.00005342 0.49737 5.60224
196 4TMK T5A 0.007411 0.44009 5.6338
197 1I2B NAD 0.0003402 0.50107 5.69307
198 1I2B USQ 0.0003402 0.50107 5.69307
199 1I2B UPG 0.0003402 0.50107 5.69307
200 1OMZ UD2 0.001119 0.43874 5.70342
201 1OFH ADP 0.0003772 0.43343 5.70342
202 2AEB ABH 0.0004973 0.42923 5.70342
203 3FS8 ACO 0.01069 0.42088 5.70342
204 3FS8 TDR 0.01245 0.41653 5.70342
205 2YPO PHE 0.00259 0.41006 5.70342
206 3IL6 B83 0.001156 0.40729 5.70342
207 1RYI GOA 0.008211 0.40601 5.70342
208 1RYI FAD 0.00788 0.40483 5.70342
209 1MVN PCO 0.00735 0.41711 5.74163
210 1MVN FMN 0.007962 0.40171 5.74163
211 3NCQ ATP 0.0005103 0.42136 5.88235
212 1MZV AMP 0.001751 0.42155 5.95745
213 4IU0 ABH 0.0006568 0.41959 6.06061
214 1JIL 485 0.0001385 0.43841 6.08365
215 1GJW GLC 0.007203 0.42408 6.08365
216 3LTW HLZ 0.00818 0.4155 6.08365
217 1E4E PHY 0.001779 0.40717 6.08365
218 1OWB NAD 0.004305 0.40282 6.08365
219 1JCM 137 0.0000135 0.48984 6.17761
220 3HZS M0E 0.005439 0.41089 6.2201
221 2JBZ COA 0.001421 0.43725 6.29371
222 1OTH PAO 0.000002353 0.52254 6.46388
223 1Q3Q ANP 0.00001733 0.52038 6.46388
224 4QDC ASD 0.00001605 0.48433 6.46388
225 4KQL 1SG 0.0009083 0.45619 6.46388
226 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.0005882 0.45475 6.46388
227 1Y42 TYR 0.001189 0.43951 6.46388
228 4GLJ RHB 0.0006924 0.43342 6.46388
229 4QDF 30Q 0.00003118 0.41131 6.46388
230 2C9O ADP 0.000004733 0.40961 6.46388
231 2AMV BIN 0.01152 0.40539 6.46388
232 3DG6 MUC 0.002704 0.40497 6.46388
233 3QVL 5HY 0.006735 0.4152 6.53061
234 4JHG ZEA 0.002669 0.40091 6.54762
235 2BNE U5P 0.00009937 0.46611 6.639
236 2BNF UTP 0.0002597 0.45687 6.639
237 1Y75 NAG 0.001869 0.42574 6.77966
238 1JQ5 NAD 0.01266 0.43494 6.84411
239 2JFV FLC 0.009979 0.41166 6.84411
240 3GJB AKG 0.004238 0.41149 6.84411
241 1DKU AP2 0.002349 0.40797 6.84411
242 4UAL 3FV 0.0007362 0.40787 6.84411
243 2NLI FMN 0.01275 0.40368 6.84411
244 2NLI LAC 0.01275 0.40368 6.84411
245 2Y7P SAL 0.002762 0.42436 6.88073
246 3GD8 GOL 0.002245 0.40472 7.17489
247 1T26 GBD 0.002242 0.45612 7.22433
248 1T26 NAI 0.002242 0.45612 7.22433
249 2W8Q SIN 0.0001792 0.43464 7.22433
250 1QO0 BMD 0.004216 0.4283 7.22433
251 1G7V PAI 0.001968 0.42536 7.22433
252 1WUR 8DG 0.00136 0.40875 7.27273
253 3DCM SAM 0.00164 0.40216 7.29167
254 3OIG IMJ 0.0005779 0.43764 7.5188
255 3OIG NAD 0.002647 0.43636 7.5188
256 2PR5 FMN 0.0009253 0.40846 7.57576
257 1QJC PNS 0.0002442 0.47227 7.59494
258 1A8S PPI 0.0001548 0.45924 7.60456
259 2NX1 RP5 0.002037 0.41091 7.60456
260 3BHO B4P 0.01456 0.43048 7.69231
261 2Q37 3AL 0.01173 0.40322 7.73481
262 4F4S EFO 0.004503 0.41556 7.89474
263 3DGB MUC 0.001118 0.42389 7.98479
264 3PLN U5P 0.005689 0.41136 7.98479
265 3MMR ABH 0.01074 0.40957 7.98479
266 2IYG FMN 0.004787 0.40012 8.06452
267 4F8L GAL 0.0226 0.42853 8.27586
268 3LZW FAD 0.003852 0.41344 8.36502
269 2PP3 LGT 0.002205 0.4082 8.36502
270 2QXX TTP 0.003915 0.40985 8.42105
271 1GSA ADP 0.0000167 0.5125 8.74525
272 1GSA GSH 0.002169 0.42588 8.74525
273 3S7O LBV 0.001697 0.41801 8.74525
274 4LBP 1WG 0.001801 0.41427 8.74525
275 2YVF NAD 0.01082 0.41356 8.74525
276 4UBP HAE 0.00009146 0.44564 8.91089
277 3CF6 SP1 0.002455 0.4022 8.98204
278 3U7Y FLC 0.0395 0.41901 9.04762
279 2HGZ PBF 0.0007014 0.42228 9.12547
280 2GSD NAD 0.007067 0.40043 9.12547
281 2HFK E4H 0.002334 0.42738 9.40439
282 2X61 NGA GAL SIA 0.005592 0.42213 9.68992
283 2X61 CH 0.002247 0.41623 9.68992
284 3Q3C NAD 0.00004077 0.50191 9.88593
285 1RZM E4P 0.004599 0.43307 9.88593
286 2PNZ UDP 0.0008012 0.42199 9.88593
287 4HGP KDO 0.006477 0.40182 10
288 3P7I P7I 0.00333 0.42099 10.2662
289 2A0W DIH 0.001953 0.41908 10.2662
290 3RF4 FUN 0.008005 0.4052 10.3448
291 1WVC CTP 0.0149 0.41804 10.4247
292 3QDY CBS 0.006695 0.42555 10.4895
293 2GJ3 FAD 0.0004669 0.43741 10.8333
294 3K3K A8S 0.0007845 0.41298 10.9005
295 4WVH ASP HIS ASP ALA HIS ALA 0.006877 0.40305 11.0266
296 1ML4 PAL 0.0006646 0.4222 11.4068
297 2R85 AMP 0.009815 0.40524 11.4068
298 1EB9 HBA 0.002651 0.40979 11.8321
299 4K30 NLG 0.002931 0.41287 11.875
300 2H6B 3C4 0.003302 0.42958 12
301 4G1V FAD 0.000901 0.47313 12.1673
302 4IVG ANP 0.0004108 0.46121 12.1673
303 4DN8 BMA 0.000923 0.45757 12.1795
304 1Q11 TYE 0.003024 0.42273 12.5475
305 1EXB NDP 0.002301 0.44558 12.6214
306 1LCP PLU 0.0007857 0.42229 12.9278
307 2QLX RM4 0.008021 0.42193 12.963
308 4I9A NCN 0.0001295 0.45493 13.308
309 3DUR KDO 0.01033 0.4006 13.3929
310 3FSY SCA 0.0004786 0.44519 13.6882
311 3M0J OAF 0.000886 0.42816 13.6882
312 1RY2 AMP 0.001748 0.41015 14.0684
313 3F81 STT 0.007176 0.43829 14.7541
314 2ALG HP6 0.001022 0.41109 15.2174
315 2ALG DAO 0.001022 0.41109 15.2174
316 1V5F FAD 0.008337 0.44684 15.9696
317 1V5F TPP 0.008337 0.44684 15.9696
318 1O9U ADZ 0.007805 0.43647 15.9696
319 2XD9 XD9 0.01353 0.43569 16.7665
320 1OAA OAA 0.009123 0.40427 16.9884
321 4KQI RBZ 0.002839 0.40998 17.1103
322 4KQI NIO 0.002839 0.40998 17.1103
323 4LKK SIA GAL 0.00009003 0.44236 17.2619
324 1H8G CHT 0.007698 0.45432 17.8947
325 1XX4 BAM 0.00008797 0.49017 18.0077
326 2QIA U20 0.00306 0.42968 18.2509
327 3NJQ NJQ 0.006016 0.40519 19.171
328 1UO5 PIH 0.01145 0.44484 20.5882
329 1RSD PSB 0.02621 0.42939 20.6612
330 2VPR TDC 0.001355 0.41135 23.6715
Pocket No.: 2; Query (leader) PDB : 2J5S; Ligand: KTA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2j5s.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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