Receptor
PDB id Resolution Class Description Source Keywords
5TV6 2.46 Å EC: 6.2.1.14 A. AEOLICUS BIOW WITH PIMELATE AQUIFEX AEOLICUS PIMELOYL-COA LIGASE ADENYLATION LIGASE
Ref.: THE PIMELOYL-COA SYNTHETASE BIOW DEFINES A NEW FOLD ADENYLATE-FORMING ENZYMES. NAT. CHEM. BIOL. V. 13 668 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PML B:500;
A:500;
 Valid;
Valid;
 none;
none;
 submit data
160.168 C7 H12 O4 C(CCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5TV6 2.46 Å EC: 6.2.1.14 A. AEOLICUS BIOW WITH PIMELATE AQUIFEX AEOLICUS PIMELOYL-COA LIGASE ADENYLATION LIGASE
Ref.: THE PIMELOYL-COA SYNTHETASE BIOW DEFINES A NEW FOLD ADENYLATE-FORMING ENZYMES. NAT. CHEM. BIOL. V. 13 668 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5TV6 - PML C7 H12 O4 C(CCC(=O)O....
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 5TV6 - PML C7 H12 O4 C(CCC(=O)O....
50% 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 5TV6 - PML C7 H12 O4 C(CCC(=O)O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PML; Similar ligands found: 34
No: Ligand ECFP6 Tc MDL keys Tc
1 PML 1 1
2 AZ1 0.833333 0.95
3 0L1 0.764706 0.947368
4 SHV 0.681818 0.625
5 OCA 0.652174 0.6
6 11A 0.625 0.6
7 12H 0.625 0.73913
8 KNA 0.625 0.6
9 DCR 0.625 0.6
10 EW8 0.625 0.6
11 MYR 0.625 0.6
12 DAO 0.625 0.6
13 PLM 0.625 0.6
14 F23 0.625 0.6
15 TDA 0.625 0.6
16 STE 0.625 0.6
17 X90 0.625 0.6
18 DKA 0.625 0.6
19 F15 0.625 0.6
20 BRC 0.6 0.652174
21 SHO 0.590909 0.727273
22 GUA 0.578947 0.894737
23 KAP 0.551724 0.62069
24 KTC 0.5 0.653846
25 9J6 0.5 0.72
26 SIN 0.5 0.789474
27 NPI 0.482759 0.666667
28 MYZ 0.46875 0.6
29 OOG 0.423077 0.809524
30 ODD 0.416667 0.615385
31 IKT 0.416667 0.703704
32 CWL 0.416667 0.703704
33 11C 0.413793 0.62963
34 UN1 0.413793 0.62963
Similar Ligands (3D)
Ligand no: 1; Ligand: PML; Similar ligands found: 234
No: Ligand Similarity coefficient
1 RES 1.0000
2 GVA 0.9936
3 TEG 0.9610
4 4DI 0.9594
5 MLY 0.9585
6 DHH 0.9518
7 6HN 0.9477
8 CIR 0.9450
9 GGB 0.9449
10 ILO 0.9432
11 ARG 0.9432
12 4TB 0.9421
13 IAR 0.9410
14 DAR 0.9410
15 011 0.9394
16 8AC 0.9392
17 LYS 0.9328
18 SPD 0.9316
19 26P 0.9316
20 EXY 0.9311
21 MLZ 0.9311
22 CLT 0.9284
23 WT2 0.9275
24 4JK 0.9272
25 LPB 0.9260
26 LPA 0.9258
27 HC4 0.9258
28 KPC 0.9250
29 7XA 0.9240
30 ENV 0.9239
31 XRX 0.9236
32 AKG 0.9234
33 LVD 0.9233
34 ENW 0.9223
35 OYA 0.9221
36 AHN 0.9221
37 7BC 0.9221
38 VUR 0.9211
39 ODI 0.9186
40 JX7 0.9185
41 GRQ 0.9166
42 OC9 0.9166
43 ABH 0.9159
44 58X 0.9158
45 NNH 0.9152
46 DLY 0.9147
47 AG2 0.9147
48 HPL 0.9144
49 HAR 0.9144
50 LUQ 0.9132
51 M3L 0.9131
52 N6C 0.9127
53 Q06 0.9127
54 DIA 0.9125
55 ZZU 0.9118
56 GGG 0.9113
57 Z70 0.9113
58 5TO 0.9111
59 D10 0.9108
60 N8C 0.9104
61 NMM 0.9100
62 KDG 0.9100
63 1HS 0.9097
64 M1T 0.9089
65 2NP 0.9078
66 6FG 0.9078
67 6C8 0.9078
68 NOT 0.9076
69 FB6 0.9076
70 XI7 0.9070
71 NSD 0.9059
72 6XA 0.9052
73 B3M 0.9040
74 HPN 0.9039
75 P81 0.9034
76 64Z 0.9034
77 PJL 0.9030
78 FXY 0.9029
79 ACA 0.9019
80 AE3 0.9018
81 2FM 0.9018
82 API 0.9010
83 MF3 0.9009
84 SLZ 0.9005
85 SB7 0.8997
86 DIR 0.8991
87 4ZD 0.8990
88 AZM 0.8984
89 TCA 0.8982
90 ALY 0.8982
91 GLY GLY GLY 0.8981
92 KQY 0.8980
93 AHL 0.8978
94 PRO GLY 0.8978
95 GB5 0.8974
96 3YP 0.8969
97 NWH 0.8969
98 CUW 0.8964
99 FOM 0.8963
100 S8V 0.8963
101 MHN 0.8962
102 1PS 0.8962
103 ONH 0.8959
104 37E 0.8959
105 2JJ 0.8957
106 5OY 0.8957
107 S2C 0.8952
108 CXP 0.8945
109 O45 0.8944
110 6C9 0.8942
111 1N5 0.8939
112 DLT 0.8934
113 9YT 0.8934
114 DHC 0.8933
115 HRG 0.8922
116 2J3 0.8918
117 DNN 0.8917
118 5PV 0.8916
119 F98 0.8910
120 EGV 0.8904
121 XOG 0.8902
122 P93 0.8902
123 IVL 0.8901
124 HJD 0.8886
125 HPO 0.8885
126 NMH 0.8884
127 HGA 0.8883
128 6C4 0.8879
129 HSA 0.8873
130 BL0 0.8865
131 L06 0.8864
132 11X 0.8863
133 IJ6 0.8862
134 6C5 0.8859
135 SS9 0.8859
136 KLS 0.8858
137 DZA 0.8857
138 A5P 0.8851
139 E8U 0.8843
140 MGB 0.8839
141 DXP 0.8834
142 M3P 0.8834
143 7UC 0.8833
144 650 0.8831
145 OKP 0.8828
146 KPV 0.8825
147 DA3 0.8820
148 5LD 0.8818
149 DA2 0.8818
150 OJD 0.8813
151 BCH 0.8809
152 7OD 0.8793
153 DHM 0.8791
154 DER 0.8788
155 5AB 0.8787
156 PAU 0.8785
157 DDW 0.8779
158 PMV 0.8778
159 RGP 0.8776
160 HNE 0.8766
161 SSC 0.8758
162 3GZ 0.8751
163 7O4 0.8750
164 PBN 0.8748
165 4TP 0.8747
166 Q9Z 0.8746
167 5DL 0.8744
168 16D 0.8744
169 NF3 0.8741
170 JF5 0.8740
171 DXG 0.8737
172 3KJ 0.8734
173 7C3 0.8733
174 8SZ 0.8729
175 DEZ 0.8723
176 GLR 0.8717
177 4YZ 0.8716
178 3H2 0.8713
179 KLE 0.8711
180 IPR 0.8705
181 P80 0.8705
182 SZ7 0.8704
183 TBJ 0.8701
184 BGT 0.8699
185 I58 0.8699
186 QFJ 0.8694
187 IPE 0.8691
188 TZP 0.8691
189 N9J 0.8686
190 OCT 0.8683
191 3OL 0.8677
192 SSB 0.8670
193 PG0 0.8668
194 3XH 0.8667
195 DMA 0.8665
196 1X4 0.8661
197 DED 0.8661
198 5XA 0.8660
199 NTU 0.8658
200 LX1 0.8651
201 HLP 0.8649
202 3VQ 0.8646
203 R10 0.8642
204 PC 0.8640
205 REG 0.8636
206 LXP 0.8635
207 J4K 0.8634
208 NFZ 0.8629
209 A51 0.8628
210 0QA 0.8624
211 5KJ 0.8621
212 5RP 0.8619
213 492 0.8608
214 R5P 0.8607
215 D4G 0.8606
216 VFG 0.8598
217 BSA 0.8597
218 J9Y 0.8588
219 9GB 0.8587
220 6MW 0.8581
221 U4G 0.8580
222 6FR 0.8575
223 GHQ 0.8573
224 3OM 0.8570
225 3CX 0.8568
226 1H1 0.8562
227 PUE 0.8556
228 5H6 0.8555
229 2O8 0.8552
230 X1R 0.8552
231 BHL 0.8546
232 DST 0.8535
233 MZM 0.8518
234 1KJ 0.8516
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5TV6; Ligand: PML; 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: 5tv6.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5TV6; Ligand: PML; 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: 5tv6.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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