Receptor
PDB id Resolution Class Description Source Keywords
5UKV 1.9 Å EC: 2.7.13.3 DHP DOMAIN OF PHOR OF M. TUBERCULOSIS - SEMET MYCOBACTERIUM TUBERCULOSIS HISTIDINE KINASE DHP DOMAIN DIMER HELICAL BUNDLE TRANSFE
Ref.: ASYMMETRIC STRUCTURE OF THE DIMERIZATION DOMAIN OF SENSOR KINASE IMPORTANT FOR THE VIRULENCE OF MYCOBA TUBERCULOSIS. ACS OMEGA V. 2 3509 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PG0 B:402;
Valid;
none;
submit data
120.147 C5 H12 O3 COCCO...
EDO B:401;
A:402;
Invalid;
Invalid;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
PG4 A:403;
Invalid;
none;
submit data
194.226 C8 H18 O5 C(COC...
PEG A:405;
B:403;
A:406;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
PGE A:404;
Invalid;
none;
submit data
150.173 C6 H14 O4 C(COC...
K A:401;
Part of Protein;
none;
submit data
39.098 K [K+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5UKV 1.9 Å EC: 2.7.13.3 DHP DOMAIN OF PHOR OF M. TUBERCULOSIS - SEMET MYCOBACTERIUM TUBERCULOSIS HISTIDINE KINASE DHP DOMAIN DIMER HELICAL BUNDLE TRANSFE
Ref.: ASYMMETRIC STRUCTURE OF THE DIMERIZATION DOMAIN OF SENSOR KINASE IMPORTANT FOR THE VIRULENCE OF MYCOBA TUBERCULOSIS. ACS OMEGA V. 2 3509 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 5UKV - PG0 C5 H12 O3 COCCOCCO
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 5UKV - PG0 C5 H12 O3 COCCOCCO
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 5UKV - PG0 C5 H12 O3 COCCOCCO
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PG0; Similar ligands found: 35
No: Ligand ECFP6 Tc MDL keys Tc
1 PG0 1 1
2 15P 0.909091 0.923077
3 7PG 0.909091 0.923077
4 P15 0.909091 0.923077
5 PEU 0.909091 0.923077
6 TOE 0.909091 0.96
7 ETE 0.909091 0.96
8 1PG 0.909091 0.923077
9 PGE 0.619048 0.769231
10 M2M 0.619048 0.8
11 PG5 0.590909 0.769231
12 P6G 0.590909 0.740741
13 PG6 0.590909 0.740741
14 12P 0.590909 0.740741
15 P33 0.590909 0.740741
16 PE8 0.590909 0.740741
17 PE3 0.590909 0.740741
18 2PE 0.590909 0.740741
19 33O 0.590909 0.740741
20 XPE 0.590909 0.740741
21 1PE 0.590909 0.740741
22 PG4 0.590909 0.769231
23 PEG 0.52381 0.8
24 MXE 0.52381 0.791667
25 AE3 0.518519 0.846154
26 FWN 0.5 0.814815
27 AE4 0.5 0.785714
28 P4K 0.5 0.785714
29 PE5 0.5 0.785714
30 7PE 0.5 0.785714
31 PE4 0.5 0.785714
32 PGF 0.464286 0.714286
33 ME2 0.464286 0.740741
34 PE7 0.448276 0.714286
35 ETX 0.4 0.730769
Similar Ligands (3D)
Ligand no: 1; Ligand: PG0; Similar ligands found: 319
No: Ligand Similarity coefficient
1 OCT 1.0000
2 BHL 0.9822
3 BHL BHL 0.9822
4 16D 0.9760
5 O8Y 0.9676
6 HE4 0.9651
7 HP6 0.9641
8 AG2 0.9584
9 YIV 0.9583
10 HPN 0.9568
11 MHN 0.9548
12 HE2 0.9524
13 266 0.9521
14 HTX 0.9520
15 NSD 0.9514
16 ACA 0.9486
17 KQY 0.9479
18 N6C 0.9464
19 OYA 0.9453
20 5XA 0.9432
21 GUA 0.9427
22 4SD 0.9425
23 OC9 0.9415
24 BHH 0.9408
25 6NA 0.9385
26 49F 0.9385
27 3OL 0.9383
28 SHV 0.9378
29 NTU 0.9376
30 GLU 0.9372
31 NBN 0.9366
32 HX2 0.9364
33 PG3 0.9356
34 DAV 0.9352
35 FUM 0.9350
36 4HA 0.9347
37 1KA 0.9335
38 SIN 0.9324
39 SSN 0.9315
40 LEA 0.9312
41 ORN 0.9311
42 IXW 0.9310
43 GLY GLY 0.9304
44 AKG 0.9298
45 0VT 0.9294
46 PUT 0.9292
47 MET 0.9287
48 PE9 0.9282
49 ABU 0.9281
50 AML 0.9266
51 VKC 0.9262
52 LYS 0.9252
53 98J 0.9246
54 LMR 0.9232
55 OGA 0.9223
56 1SP 0.9220
57 XRG 0.9210
58 OEG 0.9207
59 011 0.9184
60 DQY 0.9168
61 DTL 0.9167
62 THE 0.9162
63 NF3 0.9155
64 OCA 0.9152
65 OKG 0.9148
66 ONH 0.9144
67 NLE 0.9138
68 7BC 0.9135
69 GLN 0.9134
70 DPF 0.9131
71 SPD 0.9129
72 XUL 0.9127
73 FW5 0.9127
74 BXO 0.9125
75 650 0.9111
76 MLT 0.9106
77 GLY ALA 0.9105
78 QDK 0.9104
79 URP 0.9103
80 KMH 0.9100
81 PKU 0.9098
82 BUB 0.9095
83 0L1 0.9091
84 BP9 0.9088
85 NWH 0.9083
86 NMH 0.9078
87 AL0 0.9078
88 S8V 0.9074
89 13P 0.9069
90 7CL 0.9064
91 DE5 0.9059
92 DPJ 0.9057
93 MAE 0.9054
94 K6V 0.9049
95 9J3 0.9048
96 SHO 0.9044
97 HSO 0.9044
98 KMT 0.9043
99 LYN 0.9038
100 ASN 0.9037
101 MEQ 0.9036
102 ODI 0.9036
103 1GP 0.9034
104 5FX 0.9032
105 XBT 0.9032
106 GOJ 0.9023
107 BNF 0.9020
108 ASP 0.9019
109 FQI 0.9012
110 DLY 0.9010
111 6XA 0.9009
112 OAA 0.9007
113 MED 0.9006
114 G3P 0.9006
115 4MV 0.9004
116 A8C 0.9002
117 G3H 0.9001
118 HSM 0.9001
119 DGL 0.8998
120 HYA 0.8996
121 PGH 0.8994
122 5BR 0.8994
123 7WG 0.8985
124 SSB 0.8982
125 HCS 0.8982
126 TZL 0.8977
127 AJ3 0.8976
128 GP9 0.8975
129 COI 0.8973
130 LTL 0.8973
131 HDA 0.8971
132 LEU 0.8970
133 MEV 0.8969
134 D10 0.8969
135 2CO 0.8964
136 SGL 0.8962
137 DGN 0.8960
138 M6W 0.8960
139 1SH 0.8957
140 ONL 0.8955
141 7C3 0.8951
142 DTU 0.8948
143 3HG 0.8947
144 OPE 0.8946
145 9X6 0.8944
146 TEO 0.8943
147 HPL 0.8942
148 GPF 0.8942
149 SHF 0.8941
150 2HG 0.8940
151 GPJ 0.8935
152 S2G 0.8934
153 URO 0.8934
154 PGA 0.8933
155 XYL 0.8932
156 SD4 0.8930
157 CCE 0.8930
158 9YL 0.8926
159 MRY 0.8925
160 FBJ 0.8921
161 HSE 0.8920
162 HZP 0.8920
163 MZW 0.8919
164 MSE 0.8917
165 MPJ 0.8917
166 XLS 0.8917
167 3S5 0.8916
168 B3M 0.8915
169 IP8 0.8914
170 3SS 0.8914
171 ZGL 0.8909
172 HL5 0.8907
173 LNO 0.8907
174 NIZ 0.8907
175 LER 0.8901
176 ISZ 0.8897
177 14J 0.8894
178 54D 0.8891
179 268 0.8889
180 ENW 0.8886
181 8EW 0.8881
182 PAH 0.8876
183 ROR 0.8872
184 C2A 0.8869
185 GJZ 0.8869
186 CFI 0.8867
187 7UC 0.8865
188 6JN 0.8862
189 CCD 0.8857
190 O45 0.8855
191 NM2 0.8853
192 FAN 0.8851
193 2EH 0.8850
194 9ON 0.8849
195 CMS 0.8849
196 1SA 0.8849
197 RJY 0.8845
198 RBL 0.8844
199 MLZ 0.8844
200 9X7 0.8842
201 129 0.8840
202 NYL 0.8837
203 CHH 0.8826
204 3YP 0.8823
205 2IT 0.8819
206 TLA 0.8818
207 DAL DAL 0.8816
208 HIS 0.8812
209 CSS 0.8812
210 264 0.8809
211 OHG 0.8806
212 1H1 0.8806
213 EOU 0.8804
214 ZBT 0.8804
215 CUW 0.8803
216 DIA 0.8802
217 XAP 0.8802
218 MUC 0.8800
219 TIU 0.8799
220 PZM 0.8797
221 NLP 0.8796
222 SKJ 0.8796
223 ILE 0.8792
224 RB5 0.8791
225 RB0 0.8791
226 UN1 0.8790
227 O7U 0.8789
228 IHG 0.8787
229 7OD 0.8786
230 MAH 0.8785
231 UGC 0.8784
232 EHM 0.8780
233 AT3 0.8776
234 M45 0.8776
235 H95 0.8774
236 4LR 0.8773
237 NVA 0.8771
238 2RH 0.8767
239 3PG 0.8767
240 LT1 0.8766
241 258 0.8766
242 69O 0.8764
243 11C 0.8764
244 FOC 0.8764
245 GGL 0.8762
246 ENV 0.8762
247 MHO 0.8762
248 OOG 0.8761
249 TAR 0.8758
250 R9M 0.8758
251 9GB 0.8752
252 DZA 0.8751
253 A20 0.8746
254 SLZ 0.8746
255 3OM 0.8746
256 PEP 0.8745
257 CXF 0.8742
258 OK7 0.8737
259 HGA 0.8734
260 SME 0.8728
261 GVA 0.8727
262 AHN 0.8726
263 X1R 0.8726
264 DCL 0.8721
265 23W 0.8720
266 URA 0.8716
267 284 0.8711
268 LUQ 0.8706
269 GRQ 0.8704
270 GVM 0.8703
271 1CO 0.8698
272 RNS 0.8698
273 PRA 0.8695
274 RTK 0.8691
275 NM3 0.8691
276 TEG 0.8691
277 DHM 0.8691
278 64Z 0.8690
279 I1E 0.8690
280 8SZ 0.8686
281 2FM 0.8682
282 Q9Z 0.8681
283 OVM 0.8680
284 FOM 0.8677
285 PML 0.8668
286 CRS 0.8668
287 I2M 0.8663
288 3OC 0.8660
289 I38 0.8659
290 152 0.8657
291 ACH 0.8656
292 3LR 0.8654
293 F9P 0.8654
294 PO6 0.8653
295 OHJ 0.8652
296 5XB 0.8651
297 ALA ALA 0.8650
298 MD0 0.8645
299 4TB 0.8641
300 NMG 0.8637
301 9YT 0.8619
302 CEE 0.8617
303 3MB 0.8617
304 1P3 0.8613
305 DIR 0.8611
306 AEF 0.8607
307 FEH 0.8600
308 N4B 0.8597
309 SPV 0.8597
310 BHU 0.8583
311 DAS 0.8582
312 KNA 0.8580
313 FK8 0.8566
314 RCO 0.8565
315 FBM 0.8554
316 CXP 0.8538
317 RBJ 0.8535
318 CLT 0.8534
319 K7M 0.8516
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5UKV; Ligand: PG0; 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: 5ukv.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
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