Receptor
PDB id Resolution Class Description Source Keywords
6SJY 2.2 Å EC: 2.3.1.178 DIAMINOBUTYRATE ACETYLTRANSFERASE ECTA FROM PAENIBACILLUS LA COMPLEX WITH ITS PRODUCT ADABA PAENIBACILLUS LAUTUS L-2 4-DIAMINOBUTYRATE ACETYLTRANSFERASE ACETYL COENZYME AACETYLATION STRESS RESPONSE CHEMICAL CHAPERONE TRANSFERA
Ref.: THE ARCHITECTURE OF THE DIAMINOBUTYRATE ACETYLTRANS ACTIVE SITE PROVIDES MECHANISTIC INSIGHT INTO THE BIOSYNTHESIS OF THE CHEMICAL CHAPERONE ECTOINE. J.BIOL.CHEM. V. 295 2822 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
9YT C:202;
B:202;
A:202;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
160.171 C6 H12 N2 O3 CC(=O...
TRS B:203;
Invalid;
none;
submit data
122.143 C4 H12 N O3 C(C(C...
GOL B:201;
A:201;
C:201;
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
6SLL 1.2 Å EC: 2.3.1.178 DIAMINOBUTYRATE ACETYLTRANSFERASE ECTA FROM PAENIBACILLUS LA COMPLEX WITH ITS SUBSTRATE L-2,4-DIAMINOBUTYRIC ACID (DAB) C OENZYME A PAENIBACILLUS LAUTUS L-2 4-DIAMINOBUTYRATE ACETYLTRANSFERASE ACETYL COENZYME AACETYLATION STRESS RESPONSE CHEMICAL CHAPERONE TRANSFERA
Ref.: THE ARCHITECTURE OF THE DIAMINOBUTYRATE ACETYLTRANS ACTIVE SITE PROVIDES MECHANISTIC INSIGHT INTO THE BIOSYNTHESIS OF THE CHEMICAL CHAPERONE ECTOINE. J.BIOL.CHEM. V. 295 2822 2020
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6SJY - 9YT C6 H12 N2 O3 CC(=O)NCC[....
2 6SLL - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
3 6SK1 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6SJY - 9YT C6 H12 N2 O3 CC(=O)NCC[....
2 6SLL - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
3 6SK1 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6SJY - 9YT C6 H12 N2 O3 CC(=O)NCC[....
2 6SLL - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
3 6SK1 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 9YT; Similar ligands found: 20
No: Ligand ECFP6 Tc MDL keys Tc
1 9YT 1 1
2 ALY 0.621622 0.888889
3 ILO 0.463415 0.675
4 MLZ 0.461538 0.675
5 ONL 0.457143 0.648649
6 HSE 0.4375 0.648649
7 DAB 0.4375 0.764706
8 CIR 0.435897 0.7
9 API 0.424242 0.638889
10 HCS 0.424242 0.657143
11 3O3 0.418605 0.717949
12 MEQ 0.410256 0.805556
13 NMM 0.409091 0.604651
14 AAC 0.40625 0.714286
15 DLY 0.405405 0.666667
16 DGN 0.4 0.742857
17 GLU 0.4 0.611111
18 GGL 0.4 0.611111
19 GLN 0.4 0.742857
20 DGL 0.4 0.611111
Similar Ligands (3D)
Ligand no: 1; Ligand: 9YT; Similar ligands found: 258
No: Ligand Similarity coefficient
1 UN1 0.9580
2 HIS 0.9545
3 LYS 0.9509
4 ONH 0.9506
5 PBA 0.9502
6 AKG 0.9432
7 0L1 0.9423
8 LYN 0.9414
9 NNH 0.9384
10 ARG 0.9379
11 DAR 0.9377
12 LVD 0.9365
13 GGB 0.9346
14 650 0.9345
15 OOG 0.9325
16 OGA 0.9270
17 6HN 0.9258
18 PHE 0.9243
19 AG2 0.9222
20 CUW 0.9220
21 DAL DAL 0.9213
22 URQ 0.9208
23 GRQ 0.9198
24 9ON 0.9194
25 64Z 0.9190
26 MET 0.9186
27 TIH 0.9185
28 DZA 0.9185
29 2FM 0.9184
30 3PG 0.9177
31 3AB 0.9176
32 6JN 0.9167
33 3OL 0.9165
34 M3P 0.9164
35 N9J 0.9164
36 5XB 0.9163
37 3OM 0.9161
38 DHS 0.9158
39 KDG 0.9158
40 HFA 0.9157
41 MF3 0.9148
42 DIR 0.9146
43 DHH 0.9144
44 NPI 0.9144
45 2IT 0.9144
46 ORN 0.9143
47 11C 0.9140
48 AHN 0.9138
49 AT3 0.9137
50 3LR 0.9136
51 GVA 0.9132
52 2HG 0.9130
53 TLA 0.9118
54 Q9Z 0.9117
55 SEP 0.9116
56 PPY 0.9115
57 S2G 0.9110
58 DEZ 0.9107
59 S8V 0.9106
60 3S5 0.9104
61 DHI 0.9102
62 JX7 0.9097
63 ACA 0.9096
64 ZZU 0.9093
65 4LR 0.9091
66 HGA 0.9090
67 DXG 0.9087
68 NYL 0.9083
69 NWH 0.9079
70 GPJ 0.9068
71 BNF 0.9067
72 Z70 0.9065
73 GUA 0.9063
74 5OY 0.9061
75 TPO 0.9060
76 MSL 0.9049
77 TIU 0.9048
78 TEG 0.9046
79 8SZ 0.9045
80 7OD 0.9045
81 FOC 0.9041
82 MLY 0.9038
83 PEP 0.9036
84 SLZ 0.9025
85 CCD 0.9025
86 SKM 0.9019
87 58X 0.9019
88 8GL 0.9018
89 2D8 0.9018
90 4TP 0.9016
91 OCA 0.9013
92 AHL 0.9006
93 DER 0.8999
94 E79 0.8997
95 N6C 0.8996
96 DHM 0.8994
97 DHK 0.8988
98 4TB 0.8985
99 HG3 0.8984
100 HAR 0.8982
101 KQY 0.8980
102 6MW 0.8979
103 Q06 0.8979
104 IP8 0.8976
105 M74 0.8972
106 NLE 0.8968
107 ENV 0.8968
108 MHO 0.8965
109 DXP 0.8963
110 MSE 0.8953
111 DYT 0.8950
112 2CO 0.8945
113 QFJ 0.8943
114 XXG 0.8942
115 R9M 0.8940
116 N4B 0.8938
117 0VT 0.8936
118 NFA 0.8935
119 RNS 0.8935
120 PML 0.8934
121 REL 0.8928
122 HSX 0.8928
123 7UC 0.8928
124 SYM 0.8926
125 MPV 0.8920
126 RTK 0.8918
127 2JJ 0.8916
128 HHI 0.8912
129 HBU 0.8906
130 GPF 0.8900
131 ASN 0.8900
132 LUQ 0.8895
133 HOC 0.8895
134 SKJ 0.8894
135 MAN 0.8892
136 8EW 0.8892
137 URO 0.8889
138 DI6 0.8886
139 A3M 0.8884
140 BNL 0.8882
141 AL0 0.8882
142 PRO GLY 0.8879
143 3HG 0.8876
144 2FT 0.8870
145 SSB 0.8864
146 9GB 0.8862
147 SOR 0.8859
148 SHV 0.8858
149 MHN 0.8857
150 PSJ 0.8854
151 KPC 0.8851
152 B3U 0.8849
153 RLG 0.8848
154 RAT 0.8846
155 CS2 0.8844
156 5SP 0.8837
157 MD0 0.8834
158 RP5 0.8832
159 G4D 0.8828
160 M3L 0.8826
161 MLT 0.8826
162 AX3 0.8824
163 1X4 0.8824
164 G3P 0.8820
165 258 0.8818
166 94B 0.8818
167 IFL 0.8818
168 9X6 0.8815
169 DMJ 0.8814
170 MED 0.8811
171 0A9 0.8809
172 HF2 0.8808
173 263 0.8806
174 G3H 0.8804
175 GLR 0.8802
176 HCI 0.8801
177 6TZ 0.8800
178 3H2 0.8797
179 0V5 0.8794
180 HPV 0.8794
181 KMH 0.8794
182 SDD 0.8788
183 268 0.8787
184 SPV 0.8787
185 1HS 0.8786
186 PC 0.8782
187 LY0 0.8779
188 K6V 0.8776
189 ASP 0.8776
190 2BX 0.8775
191 FUD 0.8775
192 VUR 0.8772
193 APG 0.8770
194 XYH 0.8769
195 URP 0.8762
196 RJY 0.8759
197 ABF 0.8756
198 SD4 0.8754
199 EXY 0.8751
200 ACH 0.8751
201 LT1 0.8751
202 DGJ 0.8748
203 XX3 0.8743
204 MPJ 0.8742
205 OSE 0.8740
206 SME 0.8740
207 95Z 0.8737
208 MTL 0.8734
209 C5A 0.8733
210 FIX 0.8733
211 PGH 0.8728
212 6XA 0.8726
213 7BC 0.8726
214 GRF 0.8713
215 A5P 0.8701
216 OC9 0.8700
217 X1R 0.8698
218 LLH 0.8690
219 Q07 0.8686
220 DPN 0.8685
221 289 0.8684
222 LEU 0.8682
223 8TW 0.8673
224 NSD 0.8672
225 AJ3 0.8668
226 XDK 0.8668
227 ILE 0.8664
228 BHH 0.8658
229 ENW 0.8657
230 NLP 0.8657
231 GLO 0.8653
232 MNM 0.8651
233 SSC 0.8651
234 WT2 0.8647
235 4JK 0.8647
236 2PG 0.8644
237 AE3 0.8637
238 DLT 0.8634
239 3OC 0.8632
240 MPH 0.8632
241 XQI 0.8632
242 K7M 0.8630
243 GAE 0.8626
244 M44 0.8622
245 PEQ 0.8619
246 PG0 0.8619
247 HMS 0.8618
248 PMV 0.8616
249 GCS 0.8616
250 PEZ 0.8613
251 OHJ 0.8609
252 R1P 0.8602
253 L06 0.8592
254 R5P 0.8586
255 264 0.8579
256 129 0.8575
257 LPA 0.8564
258 NOY 0.8533
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6SLL; Ligand: COA; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 6sll.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 2CNT COA 26.875
2 2CNT COA 26.875
Pocket No.: 2; Query (leader) PDB : 6SLL; Ligand: COA; Similar sites found with APoc: 6
This union binding pocket(no: 2) in the query (biounit: 6sll.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 6YUG ACO 17.1053
2 6YUG ACO 17.1053
3 4KVX ACO 24.359
4 2CNT COA 26.875
5 2CNT COA 26.875
6 6YGB COA 37.7358
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