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Receptor
PDB id Resolution Class Description Source Keywords
4ISS 2.5 Å EC: 3.5.1.54 SEMET-SUBSTITUTED KLUYVEROMYCES LACTIS ALLOPHANATE HYDROLASE KLUYVEROMYCES LACTIS MIXED ALPHA AND BETA STRUCTURE ALLOPHANATE BINDING HYDROLA
Ref.: STRUCTURE AND FUNCTION OF ALLOPHANATE HYDROLASE. J.BIOL.CHEM. V. 288 21422 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL B:701;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
TAR A:701;
Valid;
none;
submit data
150.087 C4 H6 O6 [C@H]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ISS 2.5 Å EC: 3.5.1.54 SEMET-SUBSTITUTED KLUYVEROMYCES LACTIS ALLOPHANATE HYDROLASE KLUYVEROMYCES LACTIS MIXED ALPHA AND BETA STRUCTURE ALLOPHANATE BINDING HYDROLA
Ref.: STRUCTURE AND FUNCTION OF ALLOPHANATE HYDROLASE. J.BIOL.CHEM. V. 288 21422 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4ISS - TAR C4 H6 O6 [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 3 families.
1 4ISS - TAR C4 H6 O6 [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 3 families.
1 4ISS - TAR C4 H6 O6 [C@H]([C@@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TAR; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 TAR 1 1
2 TLA 1 1
3 SRT 1 1
4 RAT 0.588235 1
5 LGT 0.588235 1
6 GAE 0.588235 1
7 LAC 0.5 0.611111
8 2OP 0.5 0.611111
9 IPM 0.47619 0.8
10 LFC 0.434783 0.777778
11 ICT 0.416667 0.727273
12 DXX 0.411765 0.777778
13 MAK 0.4 0.941176
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ISS; Ligand: TAR; Similar sites found with APoc: 290
This union binding pocket(no: 1) in the query (biounit: 4iss.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 6F3M NAD 1.08696
2 3NT6 FAD 1.21951
3 3NTA FAD 1.21951
4 3NTD FAD 1.23894
5 3CGD FAD 1.25
6 3CGD NAD 1.25
7 3CGD COA 1.25
8 4K5S PM0 1.30597
9 4K5S FAD 1.30597
10 5HSA FAS 1.39752
11 5WKC FAD 1.39752
12 5WKC TP9 1.39752
13 5WKC AUJ 1.39752
14 1T9D P22 1.39752
15 6G1I BGC BGC BGC FRU 1.39752
16 2HQM FAD 1.46138
17 2RAB FAD 1.51188
18 1LDM NAD 1.51976
19 2GMH FAD 1.5411
20 1RM0 NAI 1.68856
21 1Q0H NDP 1.72414
22 1Q0H FOM 1.72414
23 4OOE FOM 1.73267
24 4OOE NDP 1.73267
25 3GD4 NAD 1.76125
26 2R4J 13P 1.79641
27 2R4J FAD 1.79641
28 4BV6 FAD 1.82556
29 2IHU TP9 1.91972
30 5MZI FYK 1.95228
31 5MZI FAD 1.95228
32 3WBF API 1.96721
33 5KMS NAD 1.97531
34 2NPX FAD 2.01342
35 2NPX NAD 2.01342
36 2ZXI FAD 2.04082
37 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 2.04678
38 2JDR L20 2.04678
39 4EI7 GDP 2.05656
40 3T31 FAD 2.0595
41 3Q9T FAY 2.07972
42 6GAS FAD 2.1148
43 4M52 FAD 2.14592
44 2WET FAD 2.15264
45 1PS9 NAP 2.17391
46 1QM5 GLC GLC GLC PO4 SGC GLC 2.17391
47 2DKH FAD 2.19092
48 2DKH 3HB 2.19092
49 5I39 FAD 2.20588
50 6F7L FAD 2.26244
51 4YNU FAD 2.27671
52 4YNU LGC 2.27671
53 2QRK AMP 2.28426
54 5EZ7 FAD 2.29592
55 5JXZ ISC 2.30179
56 6EXO C3E 2.32558
57 1Z82 NDP 2.38806
58 2QA1 FAD 2.4
59 3LZW NAP 2.40964
60 3LZW FAD 2.40964
61 3U31 NAD 2.41379
62 1PZG A3D 2.41692
63 1A27 NAP 2.42215
64 1NJR XYL 2.46479
65 5X20 NAD 2.5641
66 3T4L ZEA 2.59259
67 3C88 ARG ARG GLY CYS NH2 2.63975
68 1O6Z NAD 2.64026
69 2VHW NAI 2.65252
70 5U3B 7TD 2.67559
71 3QWI NAP 2.79503
72 4RJK TDL 2.8021
73 4RJK TPP 2.8021
74 6G96 ACO 2.84091
75 5N0J FAD 2.849
76 5VN0 FAD 2.89575
77 3L9W AMP 2.90557
78 6DNT NAD 2.90698
79 1KBJ FMN 2.91262
80 2IXB A2G 2.92793
81 3FED BIX 2.95031
82 3LM9 FRU 2.98013
83 2VH6 GSV 2.98507
84 2ZW5 COA 2.99003
85 2VAP GDP 3.02198
86 2VVL FAD 3.0303
87 5Y8L NAD 3.05085
88 5Y8L HUI 3.05085
89 6CEN ACE GLY VAL NLE ARG ILE NH2 3.07018
90 3OVR 5SP 3.07018
91 3OND ADN 3.07377
92 3OND NAD 3.07377
93 3AFN NAP 3.10078
94 2H7C SIA 3.13653
95 5N5U 7N8 3.18471
96 5J6Y BGC 3.19149
97 5J6Y GLC 3.19149
98 2G5C NAD 3.20285
99 3O26 NDP 3.21543
100 5T2U NAP 3.22581
101 4PVR ASP 3.22581
102 2RGJ FAD 3.23383
103 5NII FAD 3.23625
104 2B6N ALA PRO THR 3.23741
105 3ULK NDP 3.25866
106 1DJN ADP 3.26087
107 1R27 MGD 3.26087
108 4GLL NAD 3.2641
109 5TTJ FAD 3.26531
110 4X8O AP5 3.27103
111 3OZ2 FAD 3.27456
112 3OZ2 OZ2 3.27456
113 4C8E C5P 3.2967
114 2FAV APR 3.33333
115 1PL6 572 3.37079
116 3KAP FMN 3.40136
117 4EIP FAD 3.46084
118 4EIP K2C 3.46084
119 4JK3 NAD 3.4749
120 1NVM NAD 3.47826
121 3WV1 WHH 3.50877
122 1K27 MTM 3.53357
123 3ICR FAD 3.57143
124 3ICS FAD 3.57143
125 3ICT FAD 3.57143
126 1UJ2 ADP 3.57143
127 1UJ2 C5P 3.57143
128 1W0O DAN 3.57143
129 1XG5 NAP 3.58423
130 2I3G NAP 3.69318
131 5KJU 6TO 3.69515
132 4OXX FMN 3.7037
133 4FUA PGH 3.72093
134 6GAR FAD 3.72493
135 5EPO NAP 3.81679
136 2NU8 COA 3.81944
137 6AIN FAD 3.82775
138 3GDN FAD 3.83877
139 4J4H NAI 3.861
140 3AB1 FAD 3.88889
141 1PNO NAP 3.88889
142 5XDT MB3 3.8961
143 5XDT GDP 3.8961
144 5L0S UDP 3.92157
145 5BRT FAD 3.92491
146 5EB4 FAD 3.94737
147 3LGS SAH 4.11985
148 3LGS ADE 4.11985
149 1LUA NAP 4.18118
150 3VPH NAD 4.19355
151 5KOX RFP 4.20168
152 5KOX FAD 4.20168
153 3FG2 FAD 4.20792
154 2GSD NAD 4.22886
155 4ZLU 4PW 4.25056
156 4TM3 FAD 4.28894
157 4MO4 ACP 4.31267
158 5J60 FAD 4.375
159 1LTH NAD 4.38871
160 1EZ4 NAD 4.40252
161 5GSN FAD 4.41501
162 1CF2 NAP 4.45104
163 1U26 IHS 4.45104
164 3IHG FAD 4.48598
165 6FP4 FAD 4.51505
166 1GUZ NAD 4.51613
167 3QH2 3NM 4.52489
168 3S5W FAD 4.53564
169 4E13 NAD 4.59364
170 1E6E FAD 4.6875
171 4ZFL 4NK 4.70085
172 2Y6Q I7T 4.77387
173 2Y6Q FAD 4.77387
174 1HPG BOC ALA ALA PRO GLU 4.81366
175 4J36 FAD 4.81928
176 4J36 1HR 4.81928
177 5NUF NAD 4.81928
178 2QQF A1R 4.87013
179 5TUF TDC 4.88998
180 5TUF FAD 4.88998
181 1WDI CIT 4.92754
182 3KOX Z98 4.95868
183 5A8Y VBM 5.04587
184 2IVF MD1 5.11364
185 2GVC FAD 5.14541
186 4K49 HFQ 5.14706
187 2GZ3 NAP 5.19126
188 2O4C NAD 5.26316
189 4P6G 2FZ 5.30973
190 1DJL NAP 5.31401
191 1DUB CAA 5.36398
192 3ZBQ GDP 5.40541
193 1Q9I FAD 5.42907
194 1Q9I TEO 5.42907
195 4J56 FAD 5.43478
196 2UZH CDP 5.45455
197 1MV8 NAD 5.50459
198 1MUU NAD 5.50459
199 2PHN GDP 5.51181
200 6FHO FAD 5.51378
201 1Z83 AP5 5.61225
202 2VYN NAD 5.68862
203 2OOR TXP 5.72917
204 1QF9 ALF 5.74534
205 1QF9 ADP 5.74534
206 1QF9 C5P 5.74534
207 4IF4 BEF 5.76923
208 3GMB FAD 5.78313
209 1LBZ FBP 5.95238
210 1ZK4 NAP 5.9761
211 1ZK4 AC0 5.9761
212 4SGA ACE PRO ALA PRO PHE 6.07735
213 3ENG CBI 6.10329
214 5XVH NAP 6.20915
215 4YLU R30 6.20915
216 5X68 FAD 6.21118
217 5JWI ARG GLU 6.21118
218 2Q3O FMN 6.21118
219 5HXI FAD 6.33245
220 5HXI 5HN 6.33245
221 2OUA AES 6.38298
222 5Y1G AKB 6.40244
223 5MZY 8EZ 6.41509
224 1O94 ADP 6.43939
225 1WP4 NDP 6.57439
226 5DN9 NAD 6.59341
227 5O3Q CMP 6.66667
228 5Z20 NAI 6.66667
229 5OC1 FAD 6.72566
230 1XHL NDP 6.73401
231 6BFG FMN 6.76692
232 5U5G NAP 6.77966
233 3WXB NDP 6.81004
234 2AMT 1AA 6.91824
235 5JE8 NAD 6.95364
236 1ZOS MTM 6.95652
237 2A8Y MTA 7.03704
238 2CDU FAD 7.07965
239 1DAK DPU 7.14286
240 1DAK ADP 7.14286
241 4Z87 5GP 7.2381
242 3DJF BC3 7.31707
243 1AE1 NAP 7.32601
244 2DT5 NAD 7.58294
245 2HJR APR 7.62195
246 4YSX FAD 7.69231
247 5ITZ GDP 7.75194
248 5ITZ GTP 7.75194
249 5YSS NAD 7.8125
250 6CI9 NAP 8.10811
251 2GAG FOA 8.22981
252 2BNE U5P 8.29876
253 3P3G 3P3 8.33333
254 3P3G UKW 8.33333
255 6CEP NAD 8.38323
256 5EJ2 NAD 8.44156
257 1IV2 CDP 8.55263
258 4N9I PCG 8.57143
259 3OJO NAD 8.58469
260 4M20 COA 8.66142
261 6GNA FAD 8.68056
262 5EOW FAD 9.1358
263 5OOH 9ZZ 9.2233
264 5OOH NAP 9.2233
265 1QXO FMN 10.3093
266 3KLJ FAD 10.9091
267 2BRY FAD 11.0664
268 3KB6 NAD 11.0778
269 1J49 NAD 11.1111
270 1PN0 FAD 11.1278
271 1PN0 IPH 11.1278
272 3H8C NSZ 12.2727
273 5UKL SIX 12.9032
274 2P3T 993 13.4615
275 6HOY TSN 14.2384
276 6HOY AR6 14.2384
277 1LDN NAD 14.2405
278 3A2Q ACA ACA 14.4016
279 4I5I NAD 14.6341
280 1QAW TRP 14.8649
281 3A1I UNU 15.547
282 1XKQ NDP 16.0714
283 2XYA 7L4 18.6813
284 1MHW BP4 CYS DAR TYR PEA 19.0476
285 1O9P MLA 19.8068
286 1D1G NDP 20.2381
287 3PPM JG1 23.0366
288 4YJI TYL 31.9192
289 1M21 PHE CSI LEU PHA 36.1829
290 5H6S HDH 41.3721
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