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Receptor
PDB id Resolution Class Description Source Keywords
1QH9 2.5 Å EC: 3.8.1.2 ENZYME-PRODUCT COMPLEX OF L-2-HALOACID DEHALOGENASE PSEUDOMONAS SP. DEHALOGENASE ENZYME-PRODUCT COMPLEX HYDROLASE
Ref.: THE STRUCTURE OF L-2-HALOACID DEHALOGENASE COMPLEXE REACTION PRODUCT REVEALS THE MECHANISM OF INTERMEDI HYDROLYSIS IN DEHALOGENASE TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LAC A:300;
Valid;
none;
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90.078 C3 H6 O3 C[C@H...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1QH9 2.5 Å EC: 3.8.1.2 ENZYME-PRODUCT COMPLEX OF L-2-HALOACID DEHALOGENASE PSEUDOMONAS SP. DEHALOGENASE ENZYME-PRODUCT COMPLEX HYDROLASE
Ref.: THE STRUCTURE OF L-2-HALOACID DEHALOGENASE COMPLEXE REACTION PRODUCT REVEALS THE MECHANISM OF INTERMEDI HYDROLYSIS IN DEHALOGENASE TO BE PUBLISHED
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1QH9 - LAC C3 H6 O3 C[C@H](C(=....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1QH9 - LAC C3 H6 O3 C[C@H](C(=....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1QH9 - LAC C3 H6 O3 C[C@H](C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: LAC; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 LAC 1 1
2 2OP 1 1
3 HBS 0.6 0.615385
4 HBR 0.6 0.615385
5 2RH 0.5 0.631579
6 TAR 0.5 0.611111
7 TLA 0.5 0.611111
8 SRT 0.5 0.611111
9 IPM 0.47619 0.631579
10 KIV 0.444444 0.625
11 LFC 0.434783 0.8
12 23B 0.428571 0.631579
13 QFH 0.428571 0.631579
14 WTZ 0.428571 0.631579
15 RAT 0.421053 0.611111
16 LGT 0.421053 0.611111
17 GAE 0.421053 0.611111
18 3LR 0.4 0.6
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1QH9; Ligand: LAC; Similar sites found with APoc: 304
This union binding pocket(no: 1) in the query (biounit: 1qh9.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 3L8G GMB None
2 4LPS GDP None
3 4ZSI 4R1 None
4 3Q3C NAD 0.862069
5 1WUR 8DG 0.909091
6 6GAS FAD 1.2931
7 5KXQ GDP 1.2931
8 5FUW QBT 1.64835
9 5YU3 NAD 1.72414
10 5YU3 PRO 1.72414
11 5O4J 9KH 1.72414
12 5O4J SAH 1.72414
13 5O4J PJL 1.72414
14 4RDI ATP 1.72414
15 4RDH AMP 1.72414
16 4D79 ATP 1.72414
17 4P5Z Q7M 1.72414
18 4RDN 6MD 1.79641
19 3NDJ JHZ 2.15517
20 3NDJ SAH 2.15517
21 3OCZ SRA 2.15517
22 1P0F NAP 2.15517
23 5UXH GFB 2.15517
24 3APT FAD 2.15517
25 1KYQ NAD 2.15517
26 5KF9 NAG 2.15517
27 5KF9 COA 2.15517
28 2EFX NFA 2.15517
29 2B82 ADN 2.36967
30 3VVY ET 2.57732
31 5T67 SAH 2.58621
32 5T67 JHZ 2.58621
33 4FE3 U5P 2.58621
34 5XNC MTA 2.58621
35 1AE1 NAP 2.58621
36 3ZY6 GFB 2.58621
37 3GFB NAD 2.58621
38 1D1T NAD 2.58621
39 5OJL TXP 2.58621
40 3PJU C2E 2.58621
41 1JJ7 ADP 2.58621
42 2BP1 NDP 2.58621
43 5L95 AMP 2.58621
44 4LWP SAH 2.58621
45 4L3L 5FI 2.58621
46 1Z4O GL1 2.71493
47 2WC1 FMN 2.74725
48 4R57 ACO 2.84091
49 3HY3 10F 2.95567
50 1RYD NDP 3.01724
51 1H6C NDP 3.01724
52 2VVT I24 3.01724
53 1ZPT FAD 3.01724
54 2F1K NAP 3.01724
55 1YKF NAP 3.01724
56 4BVA NDP 3.01724
57 2IXB A2G 3.01724
58 2IXB NAD 3.01724
59 1GPE FAD 3.01724
60 2DBZ NAP 3.01724
61 1H6C SIN 3.01724
62 1R37 NAD 3.01724
63 3ABI NAD 3.01724
64 2C91 NAP 3.01724
65 3B5J 12D 3.01724
66 1ADO 13P 3.01724
67 1V7C HEY 3.01724
68 5CUQ NSC 3.01724
69 1KEV NDP 3.01724
70 1GZ4 ATP 3.01724
71 5Y8L NAD 3.01724
72 1YP4 ADP 3.01724
73 2FKA BEF 3.10078
74 3FGZ BEF 3.125
75 2OYS FMN 3.30579
76 5ZZ6 ADP 3.36538
77 3EF0 ALF 3.44828
78 5M90 JIF 3.44828
79 2DKH FAD 3.44828
80 2DKH 3HB 3.44828
81 3WDM ADN 3.44828
82 4ITH RCM 3.44828
83 3LZW FAD 3.44828
84 4U00 ADP 3.44828
85 1CDO NAD 3.44828
86 1ZH8 NAP 3.44828
87 5UAO FAD 3.44828
88 5THQ NDP 3.44828
89 4U0W 16G 3.44828
90 4IE6 UN9 3.44828
91 3SSO SAH 3.44828
92 3KB6 NAD 3.44828
93 1ZVW PRP 3.44828
94 6ECU SAH 3.44828
95 2AG8 NAP 3.44828
96 4JNE ATP 3.44828
97 1T0I FMN 3.66492
98 1L5Y BEF 3.87097
99 5DX9 T6P 3.87931
100 2RH4 EMO 3.87931
101 3GRU AMP 3.87931
102 5WYZ 7VF 3.87931
103 5Z2F NAP 3.87931
104 1NJR XYL 3.87931
105 4L2I NAD 3.87931
106 2V6G NAP 3.87931
107 1LDN NAD 3.87931
108 1RF6 S3P 3.87931
109 3HAZ NAD 3.87931
110 1RF6 GPJ 3.87931
111 5K6A NAP 3.87931
112 3U4C NDP 3.87931
113 2HK9 NAP 3.87931
114 2NAD NAD 3.87931
115 5HJM MTA 3.87931
116 1PL6 NAD 3.87931
117 5K8B PDG 3.87931
118 4CM9 NAP 3.87931
119 4CME NAP 3.87931
120 6C99 EQY 4.0404
121 2DT5 NAD 4.2654
122 1F0X FAD 4.31034
123 5X20 NAD 4.31034
124 5FEU NAP 4.31034
125 3T31 DCQ 4.31034
126 3T31 FAD 4.31034
127 3WLE NAD 4.31034
128 5FFF NAP 4.31034
129 5FFF 5XC 4.31034
130 1GVE NAP 4.31034
131 2IV2 MGD 4.31034
132 3BAZ NAP 4.31034
133 4DPL NAP 4.31034
134 1M9H NAD 4.31034
135 4D3F NAP 4.31034
136 6BHV DQV 4.31034
137 1G6H ADP 4.31034
138 5U5N NAD 4.31034
139 1MJH ATP 4.32099
140 1DJL NAP 4.34783
141 4R81 FMN 4.36893
142 4WP9 ZDA 4.51977
143 3WQQ NDP 4.74138
144 3WQQ IB3 4.74138
145 3COW 52H 4.74138
146 4KP7 NAP 4.74138
147 4KP7 1UQ 4.74138
148 5KMS FAD 4.74138
149 2X3F APC 4.74138
150 1EYN 2AN 4.74138
151 4WVO 3UZ 4.74138
152 2AE2 PTO 4.74138
153 4U7W NDP 4.74138
154 2AE2 NAP 4.74138
155 5OCM NAP 4.74138
156 2GCG NDP 4.74138
157 3FJO FMN 4.74138
158 6FTB M0E 4.7619
159 4IF4 BEF 4.80769
160 1D4O NAP 4.8913
161 2B3D FAD 4.90196
162 1UPF URF 4.91071
163 2JAR UMP 5
164 5KY5 GDP 5
165 3W6G FLC 5.09259
166 4EPL JAI 5.17241
167 2QRK AMP 5.17241
168 4XDA ADP 5.17241
169 4OOE FOM 5.17241
170 6BR7 BEF 5.26316
171 1T57 FMN 5.33981
172 3HGM ATP 5.44218
173 5AHO TLA 5.60345
174 1R27 MGD 5.60345
175 1F20 NAP 5.60345
176 1H2B NAJ 5.60345
177 1U3U BNF 5.60345
178 1U3U NAD 5.60345
179 1NVM NAD 5.60345
180 5AOV NAP 5.60345
181 3H4V NAP 5.60345
182 3H4V DVP 5.60345
183 2HOX P1T 5.60345
184 1WP4 NDP 5.60345
185 6EL3 NAP 5.60345
186 1TLL FMN 5.60345
187 2GLX NDP 5.60345
188 1E5Q NDP 5.60345
189 1Y8Q ATP 5.60345
190 1DZK PRZ 5.73248
191 4JWJ SAH 5.94059
192 2Z9C FMN 6
193 2Z9C DTC 6
194 4Z87 5GP 6.03448
195 4X7G 3Y8 6.03448
196 2CVZ NDP 6.03448
197 4JWH SAH 6.03448
198 1B0U ATP 6.03448
199 5Z2L NDP 6.03448
200 2UZ2 BTN 6.15385
201 1YQD NAP 6.46552
202 2ZXI FAD 6.46552
203 4YSX FAD 6.89655
204 1LQA NDP 6.89655
205 3OA2 NAD 6.89655
206 3RC3 ANP 6.89655
207 4NBU NAI 6.89655
208 5E72 SAM 6.89655
209 1HYH NAD 6.89655
210 4EA7 COA 7.27273
211 4EA7 JB2 7.27273
212 5JE8 NAD 7.32759
213 3O9Z AKG 7.32759
214 3L9W AMP 7.32759
215 3O9Z NAD 7.32759
216 5CAE COA 7.32759
217 5CAE SIN 7.32759
218 5KY9 GDP 7.5
219 3PNL ADP 7.58294
220 2OHH FMN 7.75862
221 3AR5 TM1 7.75862
222 4XYB NDP 7.75862
223 2D2F ADP 7.75862
224 4JWF SAH 7.8341
225 2DC1 NAD 8.18966
226 3AI7 TPP 8.18966
227 3PE2 E1B 8.30861
228 3B20 NAD 8.55457
229 3A1C ACP 8.62069
230 2D2I NAP 8.62069
231 4JTA NAP 8.62069
232 3EAU PDN 8.62069
233 3EAU NDP 8.62069
234 4ZEV M6P 8.62069
235 3JQQ A2P 8.62069
236 4E5N NAD 8.62069
237 5ZZO FLC 8.95522
238 4NTD FAD 9.05172
239 5DEY 59T 9.05172
240 5KOK SAH 9.05172
241 4ZG4 VO4 ADP 9.05172
242 3VSV XYS 9.48276
243 6EDK 1YA 9.48276
244 5VN0 FAD 9.48276
245 5A04 NDP 9.91379
246 5A04 BGC 9.91379
247 2CNE DFJ 9.91379
248 1RJ9 GCP 9.91379
249 1RM4 NDP 9.91379
250 5MW4 5JU 10.3448
251 1J5P NAD 10.3448
252 3CV6 HXS 10.3448
253 3CV6 NAP 10.3448
254 1T7Q COA 10.7759
255 1T7Q 152 10.7759
256 5Z6T NAP 10.7759
257 1FDJ 2FP 11.2069
258 1FDJ 13P 11.2069
259 2OOR TXP 11.4943
260 5LMC FMN 11.6379
261 3B1J NAD 12
262 5D4V SAH 12.069
263 4ZGS NAD 12.069
264 3GFS FMN 12.069
265 1MI3 NAD 12.069
266 5ODQ 9SB 12.5
267 5JWC FAD 12.5
268 1KNR FAD 12.5
269 1EXB NDP 12.6214
270 2FY3 CHT 12.931
271 1TE2 PGA 13.2743
272 2RBK VN4 13.3621
273 1UWK URO 13.3621
274 1UWK NAD 13.3621
275 1QAN SAH 13.3621
276 1L7N ALF 13.7441
277 1L7N AF3 13.7441
278 1L7P SEP 13.7441
279 3AXB FAD 13.7931
280 3AXB PRO 13.7931
281 3T64 DU3 13.8122
282 2H88 TEO 14.2857
283 2B5W NAP 14.6552
284 1MV8 NAD 14.6552
285 1MUU NAD 14.6552
286 2QQF A1R 15.0862
287 1YKJ FAD 15.0862
288 4IOK ADP 15.5172
289 5KY4 GDP 17.5
290 1BXG NAD 18.5345
291 1BW9 NAD 18.5345
292 1C1X NAD 18.5345
293 5KVS 6XR 19.3966
294 5KVS NAP 19.3966
295 6H3O FAD 19.3966
296 5U23 TQP 19.8276
297 6FRN FMN 20.6897
298 2WZM NA7 21.5517
299 2P69 PLP 25.8621
300 1RQL VSO 26.7241
301 4L6C 0BT 27.2277
302 1YNS HPO 27.5862
303 4UME KDO 30.0518
304 2YN4 39J 37.5
Pocket No.: 2; Query (leader) PDB : 1QH9; Ligand: LAC; 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: 1qh9.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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