Receptor
PDB id Resolution Class Description Source Keywords
6YO9 2.4 Å EC: 3.4.-.- PRODUCT BOUND STRUCTURE OF THE ECTOINE UTILIZATION PROTEIN E FROM HALOMONAS ELONGATA HALOMONAS ELONGATA EUTE ADABA ECTOINE COMPATIBLE SOLUTES HYDROLASE
Ref.: DEGRADATION OF THE MICROBIAL STRESS PROTECTANTS AND CHAPERONES ECTOINE AND HYDROXYECTOINE BY A BACTERIA HYDROLASE-DEACETYLASE COMPLEX. J.BIOL.CHEM. V. 295 9087 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
P4B A:402;
A:403;
 Valid;
Valid;
 none;
none;
 submit data
162.187 C6 H14 N2 O3 C[C@@...
GOL B:402;
B:401;
A:401;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6TWK 2.25 Å EC: 3.4.-.- SUBSTRATE BOUND STRUCTURE OF THE ECTOINE UTILIZATION PROTEIN (DOEA) FROM HALOMONAS ELONGATA HALOMONAS ELONGATA PITA BREAD ECTOINE DEGRADATION HYDROLASE
Ref.: DEGRADATION OF THE MICROBIAL STRESS PROTECTANTS AND CHAPERONES ECTOINE AND HYDROXYECTOINE BY A BACTERIA HYDROLASE-DEACETYLASE COMPLEX. J.BIOL.CHEM. V. 295 9087 2020
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 6TWK - 4CS C6 H10 N2 O2 CC1=N[C@@H....
2 6YO9 - P4B C6 H14 N2 O3 C[C@@H](N[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 6TWK - 4CS C6 H10 N2 O2 CC1=N[C@@H....
2 6YO9 - P4B C6 H14 N2 O3 C[C@@H](N[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 6TWK - 4CS C6 H10 N2 O2 CC1=N[C@@H....
2 6YO9 - P4B C6 H14 N2 O3 C[C@@H](N[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: P4B; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 P4B 1 1
2 AQQ 0.475 0.75
3 MD0 0.405405 0.714286
Similar Ligands (3D)
Ligand no: 1; Ligand: P4B; Similar ligands found: 295
No: Ligand Similarity coefficient
1 AOR 0.9704
2 AN0 0.9631
3 SC2 0.9608
4 OEM 0.9541
5 NCD 0.9525
6 NFQ 0.9471
7 NTM 0.9432
8 CIT 0.9413
9 TRA 0.9412
10 FLC 0.9381
11 TRC 0.9378
12 1AL 0.9356
13 PHT 0.9354
14 VPR 0.9297
15 GLY LEU 0.9264
16 IPM 0.9239
17 AME 0.9235
18 ICT 0.9203
19 FRU 0.9197
20 ATH 0.9188
21 GLY MET 0.9185
22 IPZ 0.9127
23 LSA 0.9125
24 NLG 0.9096
25 NTC 0.9095
26 OMD 0.9093
27 CDT 0.9087
28 NIG 0.9067
29 2PG 0.9059
30 2AL 0.9053
31 GV9 0.9053
32 3AL 0.9052
33 AIN 0.9047
34 PEZ 0.9034
35 GLY CYS 0.9032
36 XSP 0.9019
37 12M 0.9012
38 EKN 0.9012
39 LFR 0.9003
40 E5X 0.9002
41 DAS 0.9001
42 CCB 0.8991
43 DII 0.8985
44 DPF 0.8984
45 SKM 0.8964
46 MS9 0.8962
47 AH8 0.8957
48 SF6 0.8947
49 1P8 0.8946
50 AMH 0.8944
51 TLA 0.8944
52 II6 0.8943
53 ALA LEU 0.8932
54 PKU 0.8930
55 MLT 0.8930
56 GJS 0.8929
57 PNZ 0.8926
58 8EW 0.8923
59 7A2 0.8917
60 DOB 0.8909
61 ES2 0.8907
62 IPB 0.8906
63 2FY 0.8905
64 CDV 0.8898
65 GLN 0.8894
66 UEG 0.8891
67 MEV 0.8887
68 CLW 0.8887
69 AHR 0.8883
70 FYU 0.8881
71 FA0 0.8879
72 DIG 0.8876
73 GLU 0.8873
74 4M0 0.8863
75 VNJ 0.8858
76 ZZT 0.8858
77 XUL 0.8856
78 3CU 0.8851
79 5GU 0.8851
80 F9Y 0.8850
81 OW4 0.8849
82 QAT 0.8844
83 11S 0.8840
84 EUG 0.8836
85 NSP 0.8834
86 HDH 0.8834
87 BHA 0.8832
88 14J 0.8831
89 GM7 0.8830
90 FOC 0.8829
91 ET2 0.8828
92 ASP 0.8827
93 GOJ 0.8826
94 HBD 0.8825
95 PHB 0.8824
96 I3A 0.8823
97 5OB 0.8822
98 AUD 0.8821
99 6XI 0.8821
100 0FA 0.8820
101 FK1 0.8820
102 CWJ 0.8816
103 ZZ3 0.8813
104 X1R 0.8813
105 NPO 0.8810
106 SIF 0.8803
107 5XC 0.8801
108 URC 0.8800
109 H4N 0.8796
110 MR1 0.8795
111 ORO 0.8795
112 R1P 0.8794
113 HCT 0.8794
114 ANN 0.8793
115 DPJ 0.8793
116 24B 0.8792
117 PZM 0.8790
118 RSM 0.8790
119 IT9 0.8790
120 QAS 0.8789
121 CIZ 0.8789
122 BZX 0.8787
123 PRZ 0.8785
124 5JQ 0.8784
125 OAA 0.8783
126 OVM 0.8781
127 V6F 0.8780
128 4VP 0.8780
129 PSJ 0.8778
130 C4L 0.8778
131 PCV 0.8776
132 NLQ 0.8775
133 75K 0.8775
134 53C 0.8773
135 FBG 0.8772
136 HMH 0.8771
137 ES9 0.8767
138 3MB 0.8765
139 R8S 0.8764
140 9DG 0.8764
141 F69 0.8764
142 SF9 0.8763
143 URQ 0.8761
144 MNM 0.8761
145 Z82 0.8761
146 3MF 0.8761
147 5MI 0.8760
148 4JL 0.8758
149 5VM 0.8758
150 MAH 0.8758
151 AVI 0.8757
152 4NM 0.8756
153 DOR 0.8755
154 BSX 0.8754
155 259 0.8753
156 M44 0.8752
157 6LW 0.8750
158 JYD 0.8749
159 2A9 0.8745
160 2LP 0.8744
161 TH7 0.8744
162 OVP 0.8742
163 8TX 0.8741
164 FX1 0.8739
165 GZ8 0.8732
166 1LN 0.8732
167 4ZC 0.8732
168 HBA 0.8731
169 ZXD 0.8727
170 1F1 0.8726
171 1Y6 0.8724
172 GUN 0.8724
173 0CG 0.8723
174 GAL 0.8720
175 NQM 0.8717
176 H76 0.8716
177 2BG 0.8716
178 6JN 0.8713
179 LMR 0.8713
180 PD2 0.8713
181 F12 0.8712
182 2A7 0.8711
183 PRY 0.8710
184 RB5 0.8709
185 5CU 0.8708
186 IF7 0.8705
187 N2I 0.8700
188 JZ4 0.8700
189 PAB 0.8700
190 HCA 0.8700
191 34D 0.8698
192 GXL 0.8698
193 HYP 0.8697
194 HMU 0.8696
195 R9S 0.8689
196 RNT 0.8684
197 3XX 0.8682
198 GAB 0.8681
199 069 0.8681
200 0R0 0.8680
201 4BZ 0.8680
202 AQK 0.8678
203 5NI 0.8675
204 5NU 0.8672
205 DHB 0.8672
206 OXC 0.8671
207 4SD 0.8671
208 2EH 0.8668
209 TSU 0.8668
210 FOT 0.8668
211 DGJ 0.8667
212 BZ3 0.8667
213 FBM 0.8667
214 NOJ 0.8666
215 SOR 0.8664
216 TSS 0.8663
217 SHA 0.8662
218 XAN 0.8662
219 5XB 0.8662
220 H42 0.8659
221 8ZE 0.8657
222 GLC 0.8654
223 AC6 0.8653
224 RHU 0.8651
225 4HC 0.8648
226 R2B 0.8644
227 OW7 0.8644
228 8H8 0.8642
229 0HN 0.8641
230 6NT 0.8638
231 4MA 0.8636
232 7MU 0.8634
233 ZBT 0.8620
234 SR1 0.8620
235 XLS 0.8620
236 4CS 0.8620
237 OVV 0.8617
238 3BU 0.8615
239 2ZM 0.8615
240 0HO 0.8614
241 J9T 0.8608
242 JDN 0.8608
243 3A9 0.8608
244 AOS 0.8608
245 R1X 0.8606
246 VNL 0.8604
247 NXA 0.8604
248 IFL 0.8603
249 FUD 0.8601
250 JB8 0.8601
251 ADA 0.8601
252 NSG 0.8600
253 3NT 0.8600
254 RD4 0.8597
255 GLA 0.8597
256 PCA 0.8594
257 F9P 0.8594
258 1M2 0.8593
259 FPY 0.8592
260 BDP 0.8591
261 TYL 0.8588
262 PAF 0.8588
263 KJU 0.8585
264 SAL 0.8585
265 AEH 0.8582
266 SNO 0.8582
267 RM1 0.8579
268 FCR 0.8578
269 KOJ 0.8576
270 D1X 0.8575
271 1DV 0.8575
272 J9Q 0.8574
273 JA8 0.8573
274 M4S 0.8572
275 GLY PRO 0.8570
276 GNL 0.8570
277 RAT 0.8569
278 7A3 0.8568
279 XBT 0.8564
280 ABI 0.8563
281 DYT 0.8561
282 261 0.8553
283 717 0.8553
284 DJN 0.8549
285 54G 0.8541
286 4HP 0.8534
287 269 0.8534
288 P9P 0.8531
289 BE2 0.8529
290 XYL 0.8526
291 MZW 0.8521
292 3NY 0.8520
293 BPN 0.8516
294 HHH 0.8507
295 EV0 0.8506
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6TWK; Ligand: P4B; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6twk.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6TWK; Ligand: 4CS; 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: 6twk.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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