Receptor
PDB id Resolution Class Description Source Keywords
3QDK 2.31 Å EC: 2.7.1.16 STRUCTURAL INSIGHT ON MECHANISM AND DIVERSE SUBSTRATE SELECT STRATEGY OF RIBULOKINASE BACILLUS HALODURANS STRUCTURAL GENOMICS PSI-2 PROTEIN STRUCTURE INITIATIVE NESGX RESEARCH CENTER FOR STRUCTURAL GENOMICS NYSGXRC PSI-IARABINOSE CATABOLISM ATP BINDING TRANSFERASE
Ref.: STRUCTURAL INSIGHT INTO MECHANISM AND DIVERSE SUBST SELECTION STRATEGY OF L-RIBULOKINASE. PROTEINS V. 80 261 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
QDK A:573;
 Valid;
 none;
 submit data
150.13 C5 H10 O5 C([C@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3QDK 2.31 Å EC: 2.7.1.16 STRUCTURAL INSIGHT ON MECHANISM AND DIVERSE SUBSTRATE SELECT STRATEGY OF RIBULOKINASE BACILLUS HALODURANS STRUCTURAL GENOMICS PSI-2 PROTEIN STRUCTURE INITIATIVE NESGX RESEARCH CENTER FOR STRUCTURAL GENOMICS NYSGXRC PSI-IARABINOSE CATABOLISM ATP BINDING TRANSFERASE
Ref.: STRUCTURAL INSIGHT INTO MECHANISM AND DIVERSE SUBST SELECTION STRATEGY OF L-RIBULOKINASE. PROTEINS V. 80 261 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3QDK - QDK C5 H10 O5 C([C@@H]([....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3QDK - QDK C5 H10 O5 C([C@@H]([....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3QDK - QDK C5 H10 O5 C([C@@H]([....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: QDK; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 QDK 1 1
2 XUL 1 1
3 RBL 1 1
4 5FX 0.571429 0.92
5 SOL 0.551724 0.956522
6 SDD 0.551724 0.956522
7 TAG 0.551724 0.956522
8 FUD 0.551724 0.956522
9 LPK 0.551724 0.956522
10 PSJ 0.551724 0.956522
11 THE 0.481481 0.8
12 LER 0.461538 0.916667
13 5RP 0.444444 0.638889
14 HMS 0.444444 0.638889
15 5SP 0.444444 0.638889
16 RSH 0.40625 0.84
17 CS2 0.40625 0.875
18 GCO 0.40625 0.875
Similar Ligands (3D)
Ligand no: 1; Ligand: QDK; Similar ligands found: 460
No: Ligand Similarity coefficient
1 RB0 0.9888
2 XYL 0.9875
3 RB5 0.9875
4 ROR 0.9810
5 ILE 0.9640
6 HYA 0.9534
7 RNS 0.9530
8 RNT 0.9529
9 EHM 0.9524
10 MXN 0.9485
11 AHR 0.9444
12 BHO 0.9435
13 F9P 0.9434
14 XLS 0.9391
15 ISZ 0.9387
16 FBM 0.9373
17 BEN 0.9364
18 IFM 0.9356
19 BHH 0.9354
20 BEZ 0.9347
21 CFI 0.9336
22 3XX 0.9335
23 NOJ 0.9329
24 OAA 0.9326
25 6M4 0.9326
26 SRT 0.9323
27 IFL 0.9320
28 TLA 0.9319
29 FEH 0.9318
30 RUU 0.9310
31 HIO 0.9305
32 GLC 0.9305
33 UGC 0.9305
34 XBT 0.9298
35 MAE 0.9298
36 TAR 0.9286
37 HDA 0.9284
38 MUC 0.9282
39 BAM 0.9279
40 ZBT 0.9278
41 9X7 0.9270
42 SMN 0.9266
43 HY1 0.9266
44 1DJ 0.9266
45 SKG 0.9264
46 FOC 0.9263
47 GLO 0.9261
48 KOJ 0.9259
49 CRN 0.9252
50 VAL 0.9249
51 SMV 0.9248
52 FBJ 0.9247
53 MLT 0.9243
54 HCS 0.9239
55 SAL 0.9238
56 DAS 0.9236
57 PCA 0.9235
58 4SD 0.9234
59 VAH 0.9233
60 6PC 0.9228
61 LNO 0.9225
62 MNN 0.9218
63 54D 0.9218
64 AKG 0.9215
65 MRY 0.9214
66 SIN 0.9212
67 KIV 0.9212
68 SHA 0.9211
69 HSE 0.9210
70 3NT 0.9208
71 3BU 0.9206
72 CSS 0.9201
73 DGL 0.9201
74 LMR 0.9201
75 FP1 0.9199
76 I2M 0.9197
77 HIS 0.9197
78 DMJ 0.9192
79 M58 0.9189
80 IOM 0.9189
81 LEU 0.9185
82 QSC 0.9185
83 2XX 0.9184
84 PPR 0.9183
85 173 0.9183
86 FBV 0.9182
87 PAF 0.9182
88 2CO 0.9181
89 ASP 0.9180
90 6JN 0.9177
91 THR 0.9174
92 HZP 0.9174
93 1AB 0.9172
94 GLN 0.9170
95 BE2 0.9170
96 RIB 0.9168
97 DTL 0.9167
98 URP 0.9166
99 AZF 0.9166
100 IP0 0.9166
101 GLU 0.9164
102 23W 0.9164
103 FSG 0.9163
104 CMS 0.9162
105 3OC 0.9158
106 VNJ 0.9158
107 PZI 0.9157
108 MD0 0.9156
109 PEP 0.9155
110 261 0.9152
111 ALO 0.9151
112 53C 0.9150
113 3HB 0.9148
114 CXF 0.9148
115 EDG 0.9147
116 FQI 0.9146
117 4XR 0.9145
118 3SK 0.9145
119 UY7 0.9143
120 RMN 0.9143
121 PAH 0.9141
122 G3P 0.9140
123 G3H 0.9140
124 ASN 0.9140
125 98J 0.9139
126 HX2 0.9138
127 PEA 0.9138
128 TZE 0.9136
129 BDP 0.9134
130 R2B 0.9131
131 271 0.9128
132 CP 0.9128
133 I1E 0.9127
134 RM1 0.9125
135 5RG 0.9123
136 54G 0.9123
137 ES6 0.9120
138 IXW 0.9120
139 MEV 0.9120
140 13P 0.9119
141 COI 0.9117
142 AKB 0.9111
143 JZ5 0.9111
144 NVA 0.9109
145 GTQ 0.9109
146 2LP 0.9108
147 PG0 0.9104
148 4HM 0.9104
149 7N0 0.9104
150 8OZ 0.9103
151 7BC 0.9102
152 9TZ 0.9099
153 9J3 0.9098
154 TEO 0.9097
155 JKE 0.9097
156 DXX 0.9095
157 GLL 0.9094
158 5M0 0.9091
159 TMH 0.9090
160 40E 0.9090
161 8EW 0.9089
162 PEL 0.9086
163 TZL 0.9085
164 2AS 0.9083
165 JYD 0.9081
166 60P 0.9081
167 9X6 0.9081
168 DTU 0.9081
169 DPF 0.9080
170 1P3 0.9080
171 2TQ 0.9078
172 K6H 0.9076
173 3U4 0.9076
174 4CS 0.9070
175 SNE 0.9067
176 2FY 0.9067
177 ORN 0.9066
178 7WG 0.9065
179 FB1 0.9064
180 SS1 0.9064
181 AHB 0.9061
182 GUA 0.9060
183 2RH 0.9059
184 V55 0.9059
185 RJY 0.9058
186 9YL 0.9058
187 GGL 0.9057
188 ICF 0.9057
189 8EZ 0.9057
190 OKG 0.9056
191 URQ 0.9054
192 A3M 0.9053
193 TFB 0.9052
194 C2A 0.9051
195 WCE 0.9049
196 ASC 0.9043
197 KPL 0.9039
198 IT2 0.9039
199 SD4 0.9038
200 OHG 0.9035
201 T9G 0.9034
202 32O 0.9033
203 BNS 0.9030
204 GRO 0.9028
205 DIG 0.9024
206 J9T 0.9024
207 GOO 0.9024
208 GLY GLY 0.9022
209 LLQ 0.9022
210 MEQ 0.9021
211 23J 0.9020
212 UYA 0.9018
213 OEM 0.9017
214 4VY 0.9017
215 3Z7 0.9017
216 AC5 0.9010
217 GLY PRO 0.9008
218 SF6 0.9005
219 5HY 0.9004
220 A09 0.9004
221 MET 0.9002
222 GLY ALA 0.9001
223 CEE 0.9000
224 69O 0.8998
225 KMH 0.8997
226 45L 0.8997
227 GOJ 0.8996
228 JZ4 0.8996
229 KMT 0.8995
230 GYE 0.8990
231 5MK 0.8988
232 IHG 0.8987
233 3YP 0.8985
234 DGN 0.8985
235 R1X 0.8985
236 MWP 0.8984
237 149 0.8982
238 7A8 0.8982
239 HTX 0.8982
240 069 0.8981
241 2DR 0.8980
242 KDG 0.8979
243 6CS 0.8979
244 JFJ 0.8977
245 AOS 0.8977
246 NLE 0.8969
247 DMV 0.8969
248 3LR 0.8968
249 FBW 0.8968
250 MAH 0.8967
251 XCZ 0.8966
252 QY9 0.8964
253 FA1 0.8963
254 ITN 0.8958
255 34V 0.8954
256 GG6 0.8953
257 92K 0.8951
258 LDP 0.8948
259 6LW 0.8947
260 9TY 0.8946
261 EYK 0.8946
262 3PG 0.8945
263 FX1 0.8944
264 AL0 0.8942
265 9RW 0.8942
266 7WV 0.8941
267 1WD 0.8939
268 PGH 0.8938
269 GLY CYS 0.8937
270 BSX 0.8936
271 E1P 0.8935
272 LKA 0.8933
273 152 0.8931
274 7MU 0.8931
275 0OC 0.8931
276 M6W 0.8931
277 5XA 0.8930
278 BNF 0.8930
279 LYS 0.8929
280 3SL 0.8929
281 ISD 0.8926
282 51R 0.8922
283 DTT 0.8921
284 TIU 0.8920
285 ZXD 0.8913
286 Z6J 0.8912
287 1DW 0.8912
288 5XB 0.8912
289 R9M 0.8911
290 KBB 0.8910
291 FUM 0.8910
292 6NA 0.8908
293 0V5 0.8907
294 PG3 0.8907
295 MSE 0.8905
296 SOR 0.8904
297 SEP 0.8902
298 2AL 0.8902
299 B3U 0.8899
300 DYA 0.8899
301 C5A 0.8899
302 MTL 0.8898
303 4SV 0.8892
304 AG2 0.8891
305 S0H 0.8888
306 BMA 0.8886
307 3HG 0.8885
308 K6V 0.8883
309 HYP 0.8883
310 8S0 0.8883
311 DHS 0.8882
312 SC2 0.8881
313 HL5 0.8879
314 2FT 0.8878
315 FRU 0.8874
316 PRY 0.8873
317 49F 0.8866
318 56D 0.8862
319 KDF 0.8858
320 MPD 0.8858
321 JZ7 0.8856
322 FUB 0.8855
323 2PG 0.8853
324 MED 0.8853
325 HIC 0.8853
326 3QM 0.8850
327 3OM 0.8847
328 G4D 0.8847
329 CYS 0.8847
330 SR1 0.8845
331 NXA 0.8845
332 AE3 0.8845
333 1CO 0.8843
334 PLU 0.8843
335 268 0.8840
336 DPJ 0.8840
337 PPY 0.8838
338 2EH 0.8836
339 42J 0.8832
340 SVD 0.8832
341 DAB 0.8831
342 CUW 0.8829
343 LFC 0.8821
344 HCI 0.8816
345 IMR 0.8816
346 7UC 0.8815
347 R8S 0.8814
348 QFH 0.8813
349 23B 0.8813
350 BCU 0.8808
351 PEQ 0.8807
352 SYG 0.8804
353 CCB 0.8803
354 0LH 0.8801
355 OOG 0.8801
356 FOM 0.8797
357 SAF 0.8797
358 IPM 0.8794
359 RAT 0.8794
360 DII 0.8793
361 DHI 0.8791
362 K7M 0.8790
363 FK8 0.8790
364 FPK 0.8789
365 A3B 0.8787
366 EDR 0.8785
367 DBX 0.8785
368 PBA 0.8784
369 AH8 0.8776
370 2HG 0.8775
371 DYT 0.8774
372 SX1 0.8773
373 PRA 0.8773
374 263 0.8772
375 OEG 0.8772
376 NYL 0.8772
377 SKJ 0.8770
378 G8M 0.8764
379 3AL 0.8758
380 SF9 0.8756
381 4NG 0.8754
382 A29 0.8753
383 TB6 0.8752
384 ACH 0.8752
385 HA5 0.8752
386 269 0.8751
387 2IT 0.8751
388 WTZ 0.8751
389 ONL 0.8745
390 3S5 0.8745
391 SYM 0.8745
392 LLH 0.8745
393 TSS 0.8744
394 OMD 0.8741
395 G2H 0.8740
396 PSV 0.8740
397 N4B 0.8739
398 GP9 0.8739
399 258 0.8738
400 S2G 0.8736
401 1SP 0.8736
402 OSE 0.8735
403 CIT 0.8734
404 FW5 0.8729
405 LNR 0.8729
406 O7U 0.8729
407 ACA 0.8726
408 Q07 0.8725
409 AHN 0.8718
410 MLE 0.8717
411 DCL 0.8714
412 AJ3 0.8712
413 PBE 0.8708
414 PJL 0.8704
415 TIH 0.8704
416 P22 0.8703
417 GBN 0.8696
418 DAL DAL 0.8696
419 8SZ 0.8694
420 CYX 0.8692
421 1GP 0.8691
422 3HP 0.8689
423 H7Y 0.8688
424 TPO 0.8685
425 N8P 0.8683
426 FIX 0.8682
427 RD4 0.8681
428 DLY 0.8676
429 OW7 0.8675
430 GZ3 0.8671
431 O8Y 0.8669
432 PO6 0.8667
433 3OL 0.8666
434 I38 0.8666
435 XSP 0.8665
436 MPJ 0.8664
437 ZWZ 0.8657
438 N6C 0.8656
439 CXP 0.8654
440 REL 0.8654
441 NFM 0.8653
442 HDL 0.8649
443 R2P 0.8644
444 E4P 0.8640
445 FLC 0.8638
446 VKC 0.8632
447 HBU 0.8625
448 2C2 0.8621
449 HQ9 0.8612
450 AEH 0.8611
451 SSB 0.8605
452 NFQ 0.8599
453 293 0.8583
454 XIZ 0.8580
455 DPN 0.8576
456 2LY 0.8574
457 BHU 0.8564
458 BDR 0.8554
459 S8V 0.8510
460 3CU 0.8509
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3QDK; Ligand: QDK; 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: 3qdk.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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