Receptor
PDB id Resolution Class Description Source Keywords
3PNQ 2.2 Å EC: 2.7.-.- CRYSTAL STRUCTURE OF E.COLI DHA KINASE DHAK (H56N) COMPLEX W ESCHERICHIA COLI STRUCTURAL GENOMICS MONTREAL-KINGSTON BACTERIAL STRUCTURAL INITIATIVE BSGI TRANSFERASE
Ref.: STRUCTURAL AND MECHANISTIC INSIGHT INTO COVALENT SU BINDING BY ESCHERICHIA COLI DIHYDROXYACETONE KINASE PROC.NATL.ACAD.SCI.USA V. 108 1302 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2HA D:511;
Valid;
none;
submit data
90.078 C3 H6 O3 C(C(=...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3PNQ 2.2 Å EC: 2.7.-.- CRYSTAL STRUCTURE OF E.COLI DHA KINASE DHAK (H56N) COMPLEX W ESCHERICHIA COLI STRUCTURAL GENOMICS MONTREAL-KINGSTON BACTERIAL STRUCTURAL INITIATIVE BSGI TRANSFERASE
Ref.: STRUCTURAL AND MECHANISTIC INSIGHT INTO COVALENT SU BINDING BY ESCHERICHIA COLI DIHYDROXYACETONE KINASE PROC.NATL.ACAD.SCI.USA V. 108 1302 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3PNQ - 2HA C3 H6 O3 C(C(=O)CO)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3PNQ - 2HA C3 H6 O3 C(C(=O)CO)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3PNQ - 2HA C3 H6 O3 C(C(=O)CO)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 2HA; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 2HA 1 1
2 GOA 0.538462 0.619048
3 3PY 0.4375 0.809524
Similar Ligands (3D)
Ligand no: 1; Ligand: 2HA; Similar ligands found: 307
No: Ligand Similarity coefficient
1 MEU 1.0000
2 GOL 1.0000
3 ABA 1.0000
4 CYS 1.0000
5 GXV 0.9985
6 MMU 0.9972
7 3GR 0.9963
8 D2P 0.9687
9 HIU 0.9646
10 SER 0.9633
11 DSN 0.9608
12 GLY 0.9597
13 HAE 0.9592
14 FAH 0.9557
15 TSZ 0.9556
16 2KT 0.9549
17 F3V 0.9532
18 AKR 0.9529
19 C2N 0.9524
20 GLV 0.9517
21 PPI 0.9502
22 KG7 0.9501
23 FW5 0.9494
24 HVB 0.9492
25 PXO 0.9483
26 ALA 0.9471
27 03W 0.9463
28 13D 0.9461
29 F50 0.9457
30 NMU 0.9454
31 PUT 0.9450
32 2RA 0.9446
33 DGY 0.9435
34 SMB 0.9427
35 HUI 0.9421
36 9A4 0.9417
37 CEJ 0.9410
38 2A1 0.9408
39 NIE 0.9407
40 P2D 0.9401
41 61G 0.9393
42 25T 0.9380
43 SAR 0.9379
44 TCV 0.9378
45 1BP 0.9361
46 2A3 0.9359
47 BXO 0.9359
48 BRP 0.9354
49 DBB 0.9353
50 MGX 0.9352
51 PRI 0.9350
52 3CL 0.9349
53 1DH 0.9347
54 A3B 0.9347
55 NHY 0.9344
56 MZ0 0.9338
57 XAP 0.9335
58 PYR 0.9330
59 OXL 0.9329
60 CRD 0.9325
61 1CB 0.9323
62 MLA 0.9314
63 OXM 0.9313
64 DXX 0.9309
65 3MT 0.9305
66 4JU 0.9300
67 1SP 0.9294
68 BAQ 0.9293
69 LAC 0.9291
70 DCY 0.9286
71 HYN 0.9284
72 DMG 0.9282
73 AGU 0.9281
74 39J 0.9278
75 2OP 0.9278
76 AOA 0.9277
77 R3W 0.9275
78 ATO 0.9274
79 XIX 0.9271
80 OXD 0.9264
81 4MZ 0.9263
82 CP2 0.9261
83 BUA 0.9257
84 BVC 0.9256
85 24T 0.9252
86 ITU 0.9252
87 GBL 0.9239
88 2MZ 0.9238
89 BVG 0.9234
90 BAL 0.9232
91 BUO 0.9231
92 NAK 0.9231
93 9X7 0.9229
94 SGL 0.9228
95 IPH 0.9226
96 CXL 0.9225
97 MLI 0.9223
98 3BB 0.9222
99 3OH 0.9222
100 2MH 0.9218
101 HVQ 0.9217
102 DAL 0.9216
103 NVI 0.9212
104 1AC 0.9210
105 THR 0.9208
106 BUQ 0.9204
107 BU4 0.9198
108 ATQ 0.9197
109 9YL 0.9186
110 HBR 0.9183
111 ALQ 0.9181
112 EGD 0.9176
113 DE2 0.9175
114 6SP 0.9175
115 5KX 0.9175
116 1KA 0.9171
117 JZ6 0.9170
118 SSN 0.9169
119 BYZ 0.9169
120 AMT 0.9158
121 C5J 0.9157
122 9A7 0.9154
123 PRO 0.9154
124 CYH 0.9153
125 MB3 0.9149
126 PXY 0.9148
127 1MZ 0.9146
128 FPI 0.9143
129 HGY 0.9139
130 GXE 0.9133
131 7EX 0.9131
132 LG4 0.9130
133 HSL 0.9129
134 AMC 0.9125
135 3TR 0.9125
136 ETX 0.9125
137 E60 0.9125
138 HQE 0.9124
139 VAL 0.9124
140 ES3 0.9122
141 J3K 0.9116
142 25R 0.9114
143 BMD 0.9113
144 KSW 0.9111
145 PYZ 0.9107
146 MBN 0.9107
147 PCR 0.9105
148 PE9 0.9103
149 HOW 0.9103
150 KIV 0.9097
151 2IM 0.9094
152 HAI 0.9094
153 2AI 0.9093
154 BML 0.9090
155 MAK 0.9088
156 HSE 0.9087
157 ETF 0.9078
158 PLQ 0.9077
159 A2Q 0.9073
160 MZY 0.9072
161 MR3 0.9065
162 DA1 0.9065
163 FPN 0.9064
164 4HA 0.9064
165 AKB 0.9054
166 OHG 0.9053
167 4AX 0.9052
168 MMZ 0.9049
169 3ZS 0.9047
170 TF4 0.9046
171 9PO 0.9044
172 2AP 0.9044
173 AAE 0.9043
174 3AP 0.9041
175 HVK 0.9039
176 BXA 0.9037
177 2EZ 0.9037
178 URA 0.9037
179 WOT 0.9036
180 HRZ 0.9029
181 5MP 0.9027
182 ABU 0.9021
183 4HS 0.9020
184 NBN 0.9016
185 CHT 0.9014
186 AML 0.9013
187 FOA 0.9008
188 TAN 0.9008
189 LGA 0.9006
190 NIS 0.9005
191 4CH 0.9004
192 MTG 0.8996
193 TP5 0.8993
194 4AP 0.8987
195 HBS 0.8986
196 SYN 0.8986
197 SIN 0.8985
198 FUM 0.8985
199 TFB 0.8985
200 4JN 0.8984
201 273 0.8979
202 LER 0.8976
203 8CL 0.8975
204 CRS 0.8973
205 282 0.8972
206 BUB 0.8971
207 ALO 0.8971
208 HCS 0.8971
209 NMG 0.8966
210 BP9 0.8951
211 7CL 0.8950
212 TTO 0.8944
213 HHN 0.8943
214 HSW 0.8940
215 MLM 0.8938
216 MAE 0.8938
217 IHG 0.8935
218 MZW 0.8931
219 LEA 0.8928
220 192 0.8927
221 MRY 0.8926
222 VSO 0.8919
223 IOL 0.8918
224 V1L 0.8916
225 285 0.8912
226 HBX 0.8907
227 T2C 0.8903
228 J1Z 0.8900
229 2HE 0.8900
230 DTL 0.8900
231 HV2 0.8900
232 O8Y 0.8898
233 PIH 0.8895
234 SLP 0.8894
235 TMZ 0.8894
236 PYC 0.8889
237 BAE 0.8888
238 PY7 0.8888
239 IPU 0.8885
240 ISU 0.8883
241 93B 0.8882
242 23W 0.8881
243 69O 0.8880
244 L60 0.8880
245 ABN 0.8880
246 3HL 0.8877
247 APY 0.8877
248 2PC 0.8875
249 C21 0.8871
250 PYJ 0.8870
251 HGW 0.8865
252 280 0.8864
253 BBU 0.8862
254 265 0.8856
255 5Y9 0.8855
256 MSF 0.8850
257 DTU 0.8850
258 0CL 0.8849
259 IVA 0.8849
260 4XX 0.8843
261 3HR 0.8832
262 SMV 0.8825
263 DCE 0.8818
264 H3M 0.8814
265 BTL 0.8814
266 8FH 0.8811
267 PYM 0.8809
268 CSS 0.8805
269 HDA 0.8803
270 B24 0.8801
271 1MR 0.8800
272 JBN 0.8791
273 TMT 0.8789
274 POA 0.8779
275 PYF 0.8777
276 1DU 0.8771
277 DTI 0.8768
278 PRS 0.8762
279 FJO 0.8760
280 278 0.8759
281 XPO 0.8755
282 NBE 0.8753
283 DZZ 0.8748
284 MMQ 0.8747
285 JZ5 0.8736
286 ETM 0.8734
287 NVA 0.8734
288 BRJ 0.8734
289 RCO 0.8733
290 ICN 0.8726
291 ODV 0.8726
292 VX 0.8723
293 9CL 0.8722
294 TAU 0.8716
295 DAB 0.8714
296 IQ0 0.8707
297 DPR 0.8705
298 4MV 0.8705
299 8X3 0.8701
300 DTT 0.8693
301 AXO 0.8678
302 HX2 0.8661
303 EDO 0.8650
304 NOE 0.8641
305 P7I 0.8609
306 UY7 0.8550
307 3BR 0.8504
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3PNQ; Ligand: 2HA; 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: 3pnq.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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