Receptor
PDB id Resolution Class Description Source Keywords
4BC5 1.98 Å EC: 2.7.1.17 CRYSTAL STRUCTURE OF HUMAN D-XYLULOKINASE IN COMPLEX WITH INHIBITOR 5-DEOXY-5-FLUORO-D-XYLULOSE HOMO SAPIENS TRANSFERASE GLUCURONATE XYLULOKINASE PATHWAY FGGY CARBOHYDKINASE INHIBITOR
Ref.: STRUCTURE AND FUNCTION OF HUMAN XYLULOKINASE, AN EN WITH IMPORTANT ROLES IN CARBOHYDRATE METABOLISM J.BIOL.CHEM. V. 288 1643 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5FX A:1531;
B:1532;
C:1532;
 Valid;
Valid;
Valid;
 none;
none;
none;
 Ki = 25 uM
152.121 C5 H9 F O4 C([C@...
EDO C:1533;
 Invalid;
 none;
 submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4BC5 1.98 Å EC: 2.7.1.17 CRYSTAL STRUCTURE OF HUMAN D-XYLULOKINASE IN COMPLEX WITH INHIBITOR 5-DEOXY-5-FLUORO-D-XYLULOSE HOMO SAPIENS TRANSFERASE GLUCURONATE XYLULOKINASE PATHWAY FGGY CARBOHYDKINASE INHIBITOR
Ref.: STRUCTURE AND FUNCTION OF HUMAN XYLULOKINASE, AN EN WITH IMPORTANT ROLES IN CARBOHYDRATE METABOLISM J.BIOL.CHEM. V. 288 1643 2013
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4BC2 - XUL C5 H10 O5 C([C@H]([C....
2 4BC4 - XUL C5 H10 O5 C([C@H]([C....
3 4BC5 Ki = 25 uM 5FX C5 H9 F O4 C([C@H]([C....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4BC2 - XUL C5 H10 O5 C([C@H]([C....
2 4BC4 - XUL C5 H10 O5 C([C@H]([C....
3 4BC5 Ki = 25 uM 5FX C5 H9 F O4 C([C@H]([C....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4BC2 - XUL C5 H10 O5 C([C@H]([C....
2 4BC4 - XUL C5 H10 O5 C([C@H]([C....
3 4BC5 Ki = 25 uM 5FX C5 H9 F O4 C([C@H]([C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 5FX; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 5FX 1 1
2 RBL 0.571429 0.92
3 QDK 0.571429 0.92
4 XUL 0.571429 0.92
5 SOL 0.424242 0.88
6 SDD 0.424242 0.88
7 TAG 0.424242 0.88
8 PSJ 0.424242 0.88
9 FUD 0.424242 0.88
10 LPK 0.424242 0.88
11 5RP 0.421053 0.605263
12 HMS 0.421053 0.605263
13 5SP 0.421053 0.605263
Similar Ligands (3D)
Ligand no: 1; Ligand: 5FX; Similar ligands found: 344
No: Ligand Similarity coefficient
1 XLS 0.9888
2 XYL 0.9869
3 EHM 0.9818
4 HYA 0.9813
5 THE 0.9684
6 ROR 0.9640
7 FSG 0.9585
8 VAH 0.9573
9 RB5 0.9562
10 TLA 0.9482
11 HIO 0.9394
12 TAR 0.9375
13 HSE 0.9374
14 4SD 0.9373
15 RNT 0.9372
16 4FA 0.9369
17 SRT 0.9367
18 VAL 0.9359
19 2AS 0.9348
20 HBA 0.9347
21 RNS 0.9346
22 MEQ 0.9337
23 THR 0.9316
24 FP1 0.9306
25 ILE 0.9300
26 13P 0.9294
27 OAA 0.9294
28 AHB 0.9292
29 PHB 0.9287
30 F9P 0.9276
31 PZM 0.9266
32 LMR 0.9265
33 4VP 0.9259
34 LEU 0.9259
35 CXF 0.9257
36 9YL 0.9251
37 MLT 0.9248
38 FOC 0.9248
39 YRL 0.9246
40 CRN 0.9241
41 DMJ 0.9240
42 9X7 0.9231
43 IFL 0.9230
44 FBJ 0.9229
45 ASN 0.9229
46 MAE 0.9224
47 SD4 0.9221
48 HIS 0.9221
49 SIN 0.9214
50 23W 0.9213
51 IOM 0.9211
52 DAS 0.9210
53 KOJ 0.9208
54 YCP 0.9207
55 LFC 0.9207
56 M6W 0.9206
57 PKU 0.9204
58 PCA 0.9201
59 TZL 0.9199
60 LDU 0.9197
61 SOR 0.9196
62 ASP 0.9196
63 4CS 0.9195
64 5XA 0.9194
65 COI 0.9194
66 MUC 0.9193
67 2PC 0.9191
68 UGC 0.9190
69 GLY GLY 0.9189
70 GLL 0.9187
71 BDF 0.9187
72 KIV 0.9185
73 717 0.9184
74 LTL 0.9180
75 GLU 0.9179
76 HZP 0.9178
77 MTL 0.9178
78 LNO 0.9177
79 7BC 0.9175
80 ZBT 0.9174
81 R1X 0.9166
82 AKG 0.9166
83 PAF 0.9165
84 RB0 0.9162
85 NMG 0.9160
86 HMH 0.9157
87 R2B 0.9155
88 NVA 0.9151
89 TEO 0.9145
90 FEH 0.9144
91 C2B 0.9142
92 PAH 0.9142
93 LER 0.9142
94 HY1 0.9137
95 SNE 0.9132
96 KMH 0.9131
97 4JL 0.9127
98 GLN 0.9127
99 PEP 0.9125
100 AEF 0.9125
101 RUU 0.9121
102 IXW 0.9119
103 HL5 0.9119
104 OKG 0.9118
105 AC5 0.9116
106 6LW 0.9113
107 PGA 0.9112
108 HCS 0.9112
109 CMS 0.9112
110 9J3 0.9111
111 HDA 0.9111
112 MNM 0.9108
113 DGL 0.9106
114 AL0 0.9105
115 MRY 0.9100
116 JYD 0.9097
117 PRO 0.9096
118 PPY 0.9092
119 AG2 0.9091
120 QFH 0.9087
121 ICF 0.9083
122 ALO 0.9083
123 URP 0.9078
124 98J 0.9077
125 8OZ 0.9077
126 HY3 0.9075
127 PHU 0.9073
128 URQ 0.9068
129 AMH 0.9068
130 RMN 0.9067
131 SKJ 0.9067
132 DMV 0.9066
133 QY9 0.9065
134 GLO 0.9061
135 4XR 0.9060
136 7N0 0.9058
137 DTL 0.9056
138 SMN 0.9053
139 SHF 0.9051
140 EDG 0.9051
141 6JN 0.9047
142 FUM 0.9046
143 RAT 0.9046
144 MEV 0.9043
145 3BU 0.9043
146 3V4 0.9043
147 IQ0 0.9040
148 HSO 0.9038
149 OTR 0.9033
150 PG0 0.9032
151 NXA 0.9031
152 G3P 0.9027
153 IHG 0.9024
154 MET 0.9020
155 RBJ 0.9017
156 GLY CYS 0.9014
157 GUA 0.9009
158 2FT 0.9002
159 7A8 0.9000
160 9X6 0.8997
161 7WG 0.8996
162 VKC 0.8995
163 SPV 0.8993
164 1AB 0.8991
165 DHS 0.8990
166 DTU 0.8990
167 2RH 0.8989
168 GGL 0.8988
169 3SL 0.8988
170 PPR 0.8984
171 JZ7 0.8983
172 DPF 0.8982
173 GP9 0.8980
174 K6V 0.8978
175 AH8 0.8974
176 NLE 0.8974
177 PGH 0.8973
178 KMT 0.8970
179 273 0.8969
180 GOJ 0.8967
181 TYL 0.8967
182 MD0 0.8967
183 ORN 0.8966
184 ISD 0.8966
185 PAC 0.8965
186 4MV 0.8961
187 3OL 0.8960
188 OGA 0.8960
189 HX2 0.8959
190 5HY 0.8956
191 GLY ALA 0.8955
192 HYP 0.8951
193 IT9 0.8949
194 GRO 0.8948
195 2AL 0.8942
196 7C3 0.8941
197 8EW 0.8938
198 AOS 0.8934
199 BHH 0.8932
200 PMF 0.8932
201 SYM 0.8928
202 DAB 0.8927
203 NCT 0.8925
204 4HP 0.8925
205 ASC 0.8925
206 2HG 0.8925
207 5XB 0.8924
208 2CO 0.8920
209 49F 0.8919
210 SKG 0.8916
211 152 0.8916
212 56D 0.8916
213 69O 0.8914
214 GZ3 0.8910
215 2IT 0.8909
216 SEP 0.8904
217 3HG 0.8904
218 23B 0.8902
219 KDG 0.8901
220 KDF 0.8901
221 DAL DAL 0.8900
222 DYT 0.8899
223 FA1 0.8898
224 41K 0.8898
225 ALA ALA 0.8896
226 1GP 0.8895
227 OEM 0.8895
228 H8N 0.8891
229 PG3 0.8891
230 ITN 0.8889
231 34V 0.8885
232 DHI 0.8884
233 OEG 0.8883
234 A3M 0.8882
235 9ON 0.8881
236 GZL 0.8877
237 1SA 0.8875
238 PEQ 0.8873
239 UY7 0.8873
240 6NA 0.8865
241 3PG 0.8862
242 SPA 0.8861
243 3PP 0.8860
244 MED 0.8856
245 3AL 0.8855
246 CUW 0.8852
247 SC2 0.8850
248 268 0.8850
249 DTT 0.8847
250 DAV 0.8845
251 1CO 0.8838
252 ACH 0.8837
253 2PG 0.8836
254 BHU 0.8833
255 HCI 0.8830
256 N4B 0.8821
257 N6C 0.8820
258 449 0.8817
259 WTZ 0.8814
260 16D 0.8813
261 ONL 0.8808
262 URO 0.8808
263 H95 0.8806
264 OSE 0.8804
265 GCO 0.8803
266 HTX 0.8800
267 DGN 0.8797
268 AEG 0.8797
269 CCB 0.8796
270 RJY 0.8795
271 3YP 0.8794
272 ABU 0.8793
273 B40 0.8791
274 TIH 0.8789
275 DLY 0.8789
276 3OM 0.8786
277 DYA 0.8785
278 I4B 0.8785
279 UYA 0.8782
280 LLQ 0.8782
281 7MU 0.8781
282 Q9Z 0.8781
283 PBA 0.8778
284 1H1 0.8773
285 FW5 0.8766
286 X1S 0.8761
287 FK8 0.8759
288 S2G 0.8754
289 I38 0.8752
290 MAH 0.8751
291 M74 0.8751
292 3MF 0.8750
293 K7M 0.8745
294 DE2 0.8744
295 FIX 0.8742
296 LEA 0.8738
297 SHI 0.8732
298 R9M 0.8731
299 AOT 0.8729
300 6FZ 0.8723
301 B85 0.8722
302 OOG 0.8721
303 SSB 0.8719
304 SME 0.8718
305 SYC 0.8716
306 CXP 0.8710
307 1SH 0.8705
308 2EH 0.8700
309 S2P 0.8695
310 KTA 0.8689
311 XYH 0.8688
312 NLP 0.8684
313 E1P 0.8684
314 5WZ 0.8677
315 7UC 0.8668
316 LYS 0.8664
317 0VT 0.8663
318 L14 0.8661
319 8SZ 0.8652
320 3QM 0.8649
321 HDL 0.8646
322 QMP 0.8646
323 MPJ 0.8645
324 GVM 0.8643
325 ONH 0.8642
326 DZA 0.8636
327 PO6 0.8627
328 NFA 0.8626
329 GPF 0.8623
330 1BN 0.8622
331 XIZ 0.8621
332 4BZ 0.8620
333 B3M 0.8614
334 DPJ 0.8613
335 MZT 0.8611
336 LYN 0.8601
337 8GL 0.8588
338 FOM 0.8583
339 TYE 0.8581
340 SHO 0.8570
341 3LR 0.8567
342 LY0 0.8554
343 REL 0.8544
344 DII 0.8511
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4BC5; Ligand: 5FX; 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: 4bc5.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4BC5; Ligand: 5FX; 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: 4bc5.bio3) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4BC5; Ligand: 5FX; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4bc5.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
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