Receptor
PDB id Resolution Class Description Source Keywords
2QHS 1.5 Å EC: 2.3.1.- STRUCTURAL BASIS OF OCTANOIC ACID RECOGNITION BY LIPOATE-PRO LIGASE B THERMUS THERMOPHILUS GLOBULAR PROTEIN TRANSFERASE
Ref.: STRUCTURAL BASIS OF OCTANOIC ACID RECOGNITION BY LIPOATE-PROTEIN LIGASE B PROTEINS V. 70 1620 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OCA A:3913;
Valid;
none;
submit data
144.211 C8 H16 O2 CCCCC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2QHS 1.5 Å EC: 2.3.1.- STRUCTURAL BASIS OF OCTANOIC ACID RECOGNITION BY LIPOATE-PRO LIGASE B THERMUS THERMOPHILUS GLOBULAR PROTEIN TRANSFERASE
Ref.: STRUCTURAL BASIS OF OCTANOIC ACID RECOGNITION BY LIPOATE-PROTEIN LIGASE B PROTEINS V. 70 1620 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 2QHS - OCA C8 H16 O2 CCCCCCCC(=....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 2QHV - OC9 C8 H18 O CCCCCCCCO
2 2QHU - OYA C8 H16 O CCCCCCCC=O
3 2QHS - OCA C8 H16 O2 CCCCCCCC(=....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 34 families.
1 2QHV - OC9 C8 H18 O CCCCCCCCO
2 2QHU - OYA C8 H16 O CCCCCCCC=O
3 2QHS - OCA C8 H16 O2 CCCCCCCC(=....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: OCA; Similar ligands found: 55
No: Ligand ECFP6 Tc MDL keys Tc
1 OCA 1 1
2 DAO 0.956522 1
3 TDA 0.956522 1
4 KNA 0.956522 1
5 PLM 0.956522 1
6 EW8 0.956522 1
7 11A 0.956522 1
8 F15 0.956522 1
9 F23 0.956522 1
10 DKA 0.956522 1
11 X90 0.956522 1
12 MYR 0.956522 1
13 STE 0.956522 1
14 DCR 0.956522 1
15 SHV 0.869565 0.952381
16 KTC 0.758621 0.875
17 6NA 0.75 0.904762
18 AZ1 0.695652 0.64
19 OLA 0.6875 0.954545
20 ELA 0.6875 0.954545
21 NER 0.6875 0.954545
22 PML 0.652174 0.6
23 VCA 0.636364 0.954545
24 PAM 0.636364 0.954545
25 LEA 0.625 0.809524
26 3LA 0.575758 0.8
27 MYZ 0.558824 0.909091
28 12H 0.551724 0.615385
29 ODD 0.540541 0.913043
30 BRC 0.533333 0.666667
31 14V 0.527778 0.740741
32 M12 0.515152 0.869565
33 14U 0.514286 0.703704
34 EIC 0.512821 0.913043
35 EOD 0.512821 0.7
36 BUA 0.5 0.666667
37 BMJ 0.472222 0.954545
38 BNV 0.472222 0.954545
39 D0G 0.472222 0.954545
40 9J6 0.454545 0.666667
41 OOA 0.454545 0.76
42 RCL 0.446809 0.84
43 5UF 0.444444 0.807692
44 FTT 0.432432 0.807692
45 56S 0.432432 0.653846
46 HXD 0.432432 0.807692
47 T4T 0.432432 0.8
48 ODT 0.428571 0.782609
49 LNL 0.418605 0.826087
50 3X1 0.416667 0.818182
51 CNS 0.410256 0.68
52 6UL 0.410256 0.68
53 CUY 0.410256 0.68
54 243 0.408163 0.807692
55 HOC 0.4 0.769231
Similar Ligands (3D)
Ligand no: 1; Ligand: OCA; Similar ligands found: 282
No: Ligand Similarity coefficient
1 011 0.9929
2 TEG 0.9728
3 7XA 0.9701
4 N6C 0.9689
5 OC9 0.9647
6 ACA 0.9646
7 GVA 0.9609
8 HPL 0.9599
9 OYA 0.9593
10 AG2 0.9590
11 8AC 0.9573
12 LYS 0.9563
13 AE3 0.9549
14 MLZ 0.9545
15 KQY 0.9538
16 M1T 0.9533
17 CLT 0.9513
18 NSD 0.9502
19 MHN 0.9494
20 HPN 0.9489
21 N8C 0.9475
22 ODI 0.9445
23 SPD 0.9443
24 PJL 0.9426
25 D10 0.9425
26 GRQ 0.9424
27 DIA 0.9410
28 6XA 0.9407
29 NOT 0.9398
30 7BC 0.9398
31 ENV 0.9388
32 MLY 0.9379
33 0L1 0.9370
34 4DI 0.9368
35 7C3 0.9349
36 DLY 0.9338
37 ARG 0.9336
38 NWH 0.9327
39 DAR 0.9321
40 IAR 0.9321
41 ENW 0.9319
42 37Z 0.9317
43 NF3 0.9315
44 ILO 0.9310
45 LYN 0.9295
46 64Z 0.9293
47 DHH 0.9284
48 NPI 0.9284
49 BHL 0.9281
50 CUW 0.9265
51 EXY 0.9259
52 GGB 0.9252
53 JX7 0.9251
54 SLZ 0.9246
55 NNH 0.9244
56 NTU 0.9236
57 UN1 0.9228
58 1N5 0.9225
59 OOG 0.9220
60 5XA 0.9199
61 BHL BHL 0.9199
62 NMH 0.9196
63 8SZ 0.9192
64 6HN 0.9192
65 AKG 0.9189
66 OCT 0.9187
67 DE1 0.9177
68 ORN 0.9174
69 CIR 0.9165
70 3H2 0.9165
71 4TB 0.9159
72 GUA 0.9153
73 PG0 0.9152
74 ONH 0.9149
75 LPB 0.9143
76 AHN 0.9143
77 LPA 0.9142
78 HE4 0.9138
79 7OD 0.9137
80 B3M 0.9137
81 58X 0.9132
82 3OL 0.9124
83 BHH 0.9122
84 KMH 0.9119
85 GLY GLY GLY 0.9110
86 650 0.9107
87 DLT 0.9097
88 PBN 0.9097
89 NMM 0.9086
90 HAR 0.9084
91 GLN 0.9074
92 I38 0.9067
93 K6V 0.9066
94 GLY GLY 0.9066
95 16D 0.9063
96 11C 0.9062
97 AJ3 0.9061
98 XOG 0.9051
99 SS9 0.9044
100 HPO 0.9038
101 PRO GLY 0.9035
102 SSB 0.9035
103 FXY 0.9031
104 LUQ 0.9030
105 FOM 0.9030
106 3GZ 0.9025
107 BCH 0.9024
108 DIR 0.9024
109 HJD 0.9014
110 WT2 0.9014
111 9YT 0.9013
112 4JK 0.9013
113 RED 0.9010
114 MED 0.9001
115 GLU 0.8991
116 1HS 0.8990
117 VUR 0.8989
118 EGV 0.8986
119 X1R 0.8977
120 13P 0.8973
121 O45 0.8968
122 AZM 0.8967
123 QFJ 0.8966
124 OGA 0.8965
125 DHM 0.8957
126 HNE 0.8952
127 AT3 0.8951
128 7UC 0.8946
129 PRA 0.8946
130 ONL 0.8944
131 5PV 0.8942
132 2J3 0.8939
133 KPC 0.8937
134 NLP 0.8932
135 E8U 0.8925
136 N4B 0.8925
137 HC4 0.8922
138 GGG 0.8921
139 IXW 0.8918
140 2FM 0.8917
141 LT1 0.8916
142 3YP 0.8912
143 MET 0.8910
144 S8V 0.8909
145 HGA 0.8906
146 OHJ 0.8904
147 KDG 0.8902
148 DZA 0.8902
149 GC7 0.8900
150 MPH 0.8899
151 492 0.8894
152 MGB 0.8890
153 2CO 0.8889
154 KAP 0.8889
155 E79 0.8888
156 4ZD 0.8886
157 9GB 0.8884
158 1H1 0.8881
159 3PG 0.8881
160 ZE7 0.8879
161 API 0.8875
162 ZZU 0.8875
163 M3L 0.8872
164 HIS 0.8871
165 MF3 0.8870
166 MEQ 0.8866
167 26P 0.8866
168 CCU 0.8860
169 IP8 0.8853
170 G3P 0.8851
171 258 0.8850
172 U4G 0.8850
173 MPJ 0.8849
174 268 0.8839
175 HTX 0.8839
176 DNN 0.8838
177 N9J 0.8835
178 PGH 0.8831
179 EOU 0.8831
180 HRG 0.8829
181 BPW 0.8824
182 PBA 0.8823
183 ALY 0.8810
184 HCI 0.8804
185 BHU 0.8803
186 KMT 0.8803
187 MSE 0.8801
188 IVL 0.8800
189 PUW 0.8800
190 7MW 0.8798
191 1AE 0.8793
192 2JJ 0.8791
193 SSC 0.8790
194 5DL 0.8789
195 M3P 0.8787
196 A98 0.8786
197 MHO 0.8785
198 Q9Z 0.8776
199 YPN 0.8775
200 LL2 0.8775
201 5OY 0.8771
202 3OM 0.8766
203 BNF 0.8766
204 0VT 0.8764
205 LVD 0.8763
206 Z70 0.8762
207 AHL 0.8761
208 3HG 0.8760
209 6CL 0.8754
210 7O4 0.8753
211 RA7 0.8752
212 GCO 0.8752
213 LTL 0.8751
214 1CO 0.8749
215 XI7 0.8746
216 B40 0.8737
217 KLS 0.8733
218 XIZ 0.8733
219 6FG 0.8732
220 KLE 0.8730
221 4HP 0.8728
222 TYE 0.8728
223 HL6 0.8725
224 S2G 0.8724
225 2IT 0.8724
226 AL0 0.8724
227 P81 0.8724
228 2NP 0.8717
229 6C4 0.8713
230 NLE 0.8712
231 3KJ 0.8711
232 DGN 0.8705
233 49F 0.8701
234 HL5 0.8701
235 GB5 0.8700
236 5TO 0.8695
237 264 0.8692
238 HL4 0.8687
239 CXP 0.8686
240 NYL 0.8682
241 DER 0.8679
242 2HG 0.8676
243 GOJ 0.8676
244 0CG 0.8675
245 1PS 0.8673
246 5LD 0.8671
247 AEF 0.8664
248 6C5 0.8662
249 0NX 0.8659
250 HSA 0.8657
251 DA3 0.8657
252 9ON 0.8652
253 SHO 0.8648
254 6C8 0.8646
255 PH3 0.8643
256 F90 0.8640
257 E1P 0.8629
258 YI6 0.8627
259 VFG 0.8627
260 DAV 0.8618
261 LX1 0.8617
262 VKC 0.8611
263 36M 0.8610
264 BL0 0.8593
265 PPT 0.8586
266 A5P 0.8584
267 DHI 0.8582
268 LSQ 0.8578
269 A7N 0.8577
270 SME 0.8575
271 795 0.8574
272 PO6 0.8571
273 O8Y 0.8570
274 HPP 0.8568
275 TIH 0.8566
276 AHC 0.8563
277 P93 0.8563
278 SKJ 0.8542
279 4TP 0.8541
280 DEZ 0.8532
281 OJD 0.8515
282 S0W 0.8509
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2QHS; Ligand: OCA; 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: 2qhs.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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