Receptor
PDB id Resolution Class Description Source Keywords
4KXV 0.97 Å EC: 2.2.1.1 HUMAN TRANSKETOLASE IN COVALENT COMPLEX WITH DONOR KETOSE D- 5-PHOSPHATE, CRYSTAL 1 HOMO SAPIENS THIAMIN DIPHOSPHATE ENZYME CATALYSIS PENTOSE PHOSPHATE PATTRANSFERASE
Ref.: SUB-ANGSTROM-RESOLUTION CRYSTALLOGRAPHY REVEALS PHY DISTORTIONS THAT ENHANCE REACTIVITY OF A COVALENT E INTERMEDIATE. NAT CHEM V. 5 762 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:1006;
A:1003;
A:1002;
A:1010;
A:1007;
A:1008;
A:1009;
A:1005;
A:1004;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
TDP DX5 A:1011;
Valid;
none;
submit data
650.388 n/a s1c([...
CA A:1001;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4KXV 0.97 Å EC: 2.2.1.1 HUMAN TRANSKETOLASE IN COVALENT COMPLEX WITH DONOR KETOSE D- 5-PHOSPHATE, CRYSTAL 1 HOMO SAPIENS THIAMIN DIPHOSPHATE ENZYME CATALYSIS PENTOSE PHOSPHATE PATTRANSFERASE
Ref.: SUB-ANGSTROM-RESOLUTION CRYSTALLOGRAPHY REVEALS PHY DISTORTIONS THAT ENHANCE REACTIVITY OF A COVALENT E INTERMEDIATE. NAT CHEM V. 5 762 2013
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4KXW - TDP DX5 n/a n/a
2 4KXV - TDP DX5 n/a n/a
3 3MOS - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
4 4KXY - 1U0 C15 H23 N3 O9 P2 S Cc1c(sc(c1....
5 4KXU - S6P TDP n/a n/a
6 4KXX - 1Y7 TDP n/a n/a
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4KXW - TDP DX5 n/a n/a
2 4KXV - TDP DX5 n/a n/a
3 3MOS - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
4 4KXY - 1U0 C15 H23 N3 O9 P2 S Cc1c(sc(c1....
5 4KXU - S6P TDP n/a n/a
6 4KXX - 1Y7 TDP n/a n/a
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4KXW - TDP DX5 n/a n/a
2 4KXV - TDP DX5 n/a n/a
3 3MOS - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
4 4KXY - 1U0 C15 H23 N3 O9 P2 S Cc1c(sc(c1....
5 4KXU - S6P TDP n/a n/a
6 4KXX - 1Y7 TDP n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TDP DX5; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 TDP DX5 1 1
2 S6P TDP 0.867347 1
3 1Y7 TDP 0.52459 0.890244
4 T5X 0.425197 0.869048
5 TOI 0.422535 0.873563
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4KXV; Ligand: TDP DX5; Similar sites found: 280
This union binding pocket(no: 1) in the query (biounit: 4kxv.bio1) has 69 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.007172 0.48079 None
2 1UO4 PIH 0.04758 0.42509 None
3 1H16 PYR 0.01637 0.43713 0.784929
4 4EPL JAI 0.007023 0.41081 1.0327
5 2Q8H TF4 0.01558 0.44498 1.2285
6 2QF7 COA 0.01276 0.40419 1.25589
7 1T10 F6P 0.00865 0.4334 1.32231
8 1Q11 TYE 0.009703 0.42605 1.34409
9 4M51 BEZ 0.007285 0.45532 1.40515
10 1I0Z OXM 0.03087 0.42893 1.5015
11 3L24 GOA 0.003587 0.47922 1.54739
12 2GWD GLU 0.00157 0.45591 1.55902
13 2YIV NBN 0.02232 0.42435 1.56986
14 2YIV YIV 0.03676 0.41884 1.56986
15 1A59 CIT 0.00636 0.45155 1.5873
16 4Q0A GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 0.002938 0.4178 1.65563
17 2IZ1 ATR 0.004001 0.45499 1.68776
18 3MTW M3R 0.002816 0.42633 1.73697
19 2F2U M77 0.008298 0.41987 1.74129
20 3NNF AKG 0.003133 0.46009 1.74419
21 1OYB FMN 0.001585 0.41325 1.75
22 1EYE PMM 0.01869 0.40106 1.78571
23 1CKM GTP 0.02639 0.40227 1.81818
24 4IHQ ADP 0.01423 0.41408 1.94932
25 3BRE C2E 0.02269 0.41871 1.95531
26 4B7E OGA 0.001504 0.46868 2.00573
27 3P3N AKG 0.006715 0.4442 2.00573
28 2WA4 069 0.01222 0.40873 2.00573
29 3L6R MLI 0.006566 0.45086 2.02312
30 1WDA BAG 0.002003 0.45129 2.04082
31 1Z42 HBA 0.007765 0.47949 2.07101
32 3DX5 DHB 0.01622 0.40748 2.0979
33 3I8P 840 0.01243 0.40109 2.10773
34 3O2K QRP 0.01061 0.41534 2.1097
35 3LTW HLZ 0.005035 0.4502 2.14286
36 1QH9 LAC 0.03903 0.40725 2.15517
37 3ZUY TCH 0.01905 0.40449 2.16718
38 2DWU DGL 0.00477 0.43484 2.17391
39 2HFK E4H 0.009244 0.427 2.19436
40 1GJW GLC 0.002914 0.46839 2.1978
41 2ZWS PLM 0.02705 0.44693 2.1978
42 1GJW MAL 0.005922 0.42609 2.1978
43 3EW2 BTN 0.01109 0.41882 2.22222
44 1GPJ CIT 0.009355 0.43728 2.22772
45 3GTD MLI 0.006666 0.43866 2.28216
46 1UF5 CDT 0.0227 0.40124 2.31023
47 3B9Z CO2 0.004369 0.45316 2.31959
48 2WGC SIA GAL BGC 0.01192 0.46786 2.33918
49 1WGC SIA GAL BGC 0.02164 0.44449 2.33918
50 1RYI GOA 0.01049 0.46657 2.35602
51 1AUA BOG 0.02502 0.40742 2.36486
52 1RZM E4P 0.02084 0.42584 2.36686
53 1RZM PEP 0.01002 0.42542 2.36686
54 4KCT PYR 0.004202 0.43725 2.40481
55 3W54 RNB 0.001916 0.43726 2.43161
56 3SCH TB6 0.009616 0.4367 2.52525
57 1V5F TPP 0.008747 0.40336 2.54669
58 2F59 INI 0.002738 0.41894 2.54777
59 3I51 45C 0.0112 0.41029 2.59259
60 1T0I FMN 0.001623 0.42736 2.6178
61 3K3G MMU 0.02645 0.40849 2.64706
62 4B9E FAH 0.007268 0.44867 2.65781
63 2QV7 ADP 0.005416 0.41522 2.67062
64 1EB9 HBA 0.006181 0.42096 2.67176
65 1XX4 BAM 0.03004 0.40593 2.68199
66 4C2G ALA ALA ALA ALA 0.005954 0.43064 2.69058
67 1TV5 ORO 0.009897 0.40322 2.7088
68 1KTC NGA 0.02546 0.40708 2.71605
69 3F81 STT 0.01032 0.45461 2.73224
70 3ZPG 5GP 0.01891 0.44045 2.87958
71 1NF8 BOG 0.02142 0.42525 2.89855
72 2BES RES 0.01139 0.40999 2.90698
73 1E4E PHY 0.00414 0.41979 2.91545
74 2Z1U ATP 0.005327 0.41551 2.91545
75 3E5P PPI 0.003811 0.49902 2.96496
76 2ZJ5 ADP 0.03483 0.4051 2.98273
77 2Q3M MLA 0.001421 0.50073 3.06748
78 1NNS ASP 0.008014 0.42051 3.06748
79 4UAL 3FV 0.005761 0.41047 3.10263
80 3QV9 QV7 0.009881 0.43071 3.20641
81 2Y7P SAL 0.00286 0.44994 3.21101
82 2P4Q FLC 0.003942 0.4553 3.21932
83 2BO4 FLC 0.02583 0.42116 3.27456
84 3ZGE ASP 0.006876 0.45661 3.2967
85 4B16 NAG 0.01473 0.45388 3.38346
86 4E28 9MZ 0.002584 0.4641 3.38462
87 4E28 0MZ 0.004506 0.44656 3.38462
88 4EXO PYR 0.03075 0.4229 3.42466
89 1XE7 GUN 0.02711 0.43199 3.44828
90 1U5R ATP 0.006249 0.41279 3.44828
91 3GJB AKG 0.0259 0.40263 3.44828
92 1QDS PGA 0.001659 0.44951 3.58566
93 1EYQ NAR 0.005968 0.43059 3.6036
94 2Q09 DI6 0.003377 0.44139 3.60577
95 1O68 KIV 0.0008882 0.47276 3.63636
96 1PEA ACM 0.02442 0.42812 3.63636
97 1QO0 BMD 0.02972 0.41302 3.63636
98 1Y9Q MED 0.01512 0.42724 3.64583
99 3MD0 GDP 0.003817 0.43907 3.66197
100 1ZJ6 G3D 0.01607 0.40379 3.74332
101 2EB5 OXL 0.004451 0.45277 3.74532
102 3RK0 AMP 0.004932 0.425 3.79747
103 4LHM AZZ 0.006905 0.43795 3.86364
104 2NVK NAP 0.005802 0.43611 3.89344
105 3B96 MYA 0.002823 0.4148 3.91823
106 4M5P 23W 0.005538 0.46146 3.9312
107 4M5P MLA 0.01577 0.45221 3.9312
108 3SIX GDP 0.002372 0.43811 3.93939
109 4PPU TYR 0.02019 0.41165 3.95683
110 1QY1 PRZ 0.003154 0.40962 4.02299
111 3TKA CTN 0.008323 0.4878 4.03458
112 1Y7P RIP 0.01122 0.44564 4.03587
113 1R6W 164 0.009349 0.40594 4.03727
114 4COQ SAN 0.01281 0.43071 4.04858
115 2YIC TPP 0.0001054 0.41071 4.08163
116 2C5S AMP 0.004845 0.43455 4.11622
117 1VQ2 DDN 0.01014 0.4011 4.14508
118 1WNG SAH 0.002001 0.42021 4.15094
119 3QDT A2G GAL 0.006066 0.45942 4.1958
120 3QDY A2G GAL 0.007555 0.4545 4.1958
121 3QDY CBS 0.01159 0.43857 4.1958
122 4RJK PYR 0.008941 0.45073 4.20315
123 1H8G CHT 0.01714 0.4586 4.21053
124 3BY8 MLT 0.01476 0.43334 4.22535
125 2P69 PLP 0.02282 0.41373 4.24837
126 3SQG COM 0.02468 0.44127 4.30108
127 3CQ5 PMP 0.002346 0.4483 4.33604
128 1C1L GAL BGC 0.008423 0.44548 4.37956
129 4O8A 2OP 0.03828 0.42384 4.3956
130 4L7I SAM 0.008645 0.40374 4.4226
131 4DN8 BMA 0.01871 0.42276 4.48718
132 1V6A TRE 0.00821 0.43446 4.51807
133 4N7C AEF 0.01349 0.43529 4.54545
134 3UWB BB2 0.01586 0.42623 4.54545
135 1FBL HTA 0.006573 0.42417 4.59459
136 3JQ3 ADP 0.004156 0.43262 4.64481
137 4BG1 IVL 0.002783 0.41154 4.65116
138 4BG1 OGA 0.002783 0.41154 4.65116
139 3P7I P7I 0.0003132 0.49309 4.6729
140 1MZV AMP 0.001588 0.45033 4.68085
141 3SHR CMP 0.002753 0.4402 4.68227
142 1ZCH FMN 0.005593 0.40082 4.70588
143 2YFT DQR 0.01255 0.40092 4.72855
144 1G8S MET 0.01249 0.43123 4.78261
145 4JCA CIT 0.004715 0.48157 4.79042
146 2VAR AMP 0.0002136 0.4872 4.79233
147 2VAR KDF 0.003659 0.43035 4.79233
148 2VAR ANP 0.001782 0.41838 4.79233
149 2VAR KDG 0.007544 0.41738 4.79233
150 1DXY COI 0.02132 0.43764 4.8048
151 4U9W COA 0.007482 0.40614 4.83092
152 3W8S GSH 0.0134 0.42455 4.85437
153 3HF3 FMN 0.005757 0.40037 4.87106
154 1NXJ TLA 0.002761 0.42462 4.91803
155 2QCX PF1 0.04323 0.40067 4.94297
156 1YRX FMN 0.009702 0.40531 4.95868
157 3D2Y AH0 ALA FGA LYS 0.006742 0.4044 4.98084
158 2JFV FLC 0.03069 0.41234 5.15464
159 3A1I UNU 0.00359 0.43531 5.18234
160 2WCI GSH 0.01199 0.4268 5.18518
161 1B5E DCM 0.006927 0.42776 5.28455
162 3P47 CYS 0.01893 0.40863 5.39683
163 2OWZ CIT 0.01443 0.42821 5.42169
164 2Q8M AMP 0.00432 0.42737 5.42169
165 1B74 DGN 0.02433 0.4282 5.51181
166 3MAG 3MA 0.0118 0.45928 5.53746
167 1Y2W NAG 0.04117 0.40612 5.6338
168 2ZSC BTN 0.0121 0.40512 5.67376
169 1SC3 MLI 0.003149 0.47409 5.68182
170 1JH7 UVC 0.03374 0.40575 5.82011
171 1SS4 GSH 0.01267 0.47417 5.88235
172 3R6K FUC GAL GLA 0.03158 0.41678 5.90164
173 1ZS6 ADP 0.02192 0.40583 5.91716
174 3AHC TPP 0.00000000001449 0.63322 5.96546
175 1TH8 ADP 0.001598 0.45021 6.03448
176 4P4T GDP 0.005152 0.40874 6.11111
177 3E6J DR2 0.0317 0.43161 6.11354
178 2Z9V PXM 0.01487 0.41767 6.12245
179 1WRA PC 0.01414 0.43426 6.16883
180 1LNX URI 0.009959 0.42554 6.17284
181 1EJE FMN 0.006397 0.40525 6.25
182 1MOQ GLP 0.006729 0.40443 6.25
183 4IXW IXW 0.01608 0.41175 6.29921
184 2OFE NAG 0.02398 0.41755 6.33803
185 2OFD NGA 0.035 0.40956 6.33803
186 3CR4 PNT 0.01388 0.41037 6.52174
187 3PMD 11A 0.004106 0.43284 6.53595
188 1ZZ7 S0H 0.003574 0.44558 6.56566
189 2R5T ANP 0.002658 0.40889 6.70241
190 3KJQ B94 0.005856 0.42192 6.70732
191 3NOJ PYR 0.01062 0.42672 6.72269
192 1UOU CMU 0.003262 0.428 6.75039
193 1S8F GDP 0.01587 0.40037 6.77966
194 1YOA FMN 0.04398 0.43439 6.91824
195 3GM5 CIT 0.0388 0.40738 6.91824
196 1TUV VK3 0.01884 0.44054 7.01754
197 2BOI MFU 0.03226 0.4024 7.07965
198 4HZO COA 0.01088 0.4238 7.2327
199 4LO6 SIA GAL 0.02713 0.42285 7.36842
200 2VQ5 HBA 0.01993 0.42681 7.46269
201 3AI7 TPP 0.0000004319 0.46968 7.53532
202 4F8L GAL 0.007625 0.47924 7.58621
203 1Y75 NAG 0.007406 0.4265 7.62712
204 2BZ1 TAU 0.007619 0.47926 7.65306
205 4E1M TQ2 0.008916 0.41854 7.83133
206 3U1T MLI 0.03436 0.41493 7.84929
207 4F4S EFO 0.01139 0.4229 7.89474
208 1JGS SAL 0.0082 0.47739 7.97101
209 2UZ1 TPP 0.002332 0.42713 7.9929
210 2E1A MSE 0.0009901 0.46463 8
211 4LIT AKG 0.03217 0.40673 8.10811
212 4JWX 1N4 0.01252 0.42105 8.21429
213 3GF2 SAL 0.01488 0.43929 8.21918
214 2RCN GDP 0.01272 0.41197 8.37989
215 3LST SAH 0.005611 0.41854 8.62069
216 1FP2 SAH 0.005584 0.41863 8.80682
217 2Q37 3AL 0.01413 0.42347 8.83978
218 1LYX PGA 0.003627 0.42615 8.87097
219 2VKL MLT 0.02687 0.43918 8.88889
220 4KGM ATP 0.01132 0.4101 8.97959
221 1SQ5 ADP 0.007207 0.4182 9.09091
222 1SQ5 PAU 0.01767 0.41428 9.09091
223 1Q6O LG6 0.005032 0.41647 9.25926
224 3I0O SMI 0.02546 0.4115 9.43953
225 3I0O ADP 0.01975 0.40382 9.43953
226 2O66 FLC 0.001132 0.4744 9.62963
227 1B4P GPS 0.008354 0.40094 9.67742
228 2CE7 ADP 0.0148 0.4016 9.87395
229 2Y7G AAE 0.002604 0.42765 9.92908
230 3PXP MYR 0.008387 0.40425 9.93151
231 4AF5 CIT 0.007896 0.44082 10
232 1QD0 RR6 0.01244 0.4084 10.1562
233 1BTN I3P 0.01965 0.44682 10.3774
234 4W6Z ETF 0.01231 0.45048 10.6628
235 2NCD ADP 0.005433 0.44279 10.7143
236 2Z9C FMN 0.002938 0.41418 11
237 2JBH 5GP 0.0218 0.40593 11.1111
238 3SJ0 DXC 0.001957 0.47697 11.2676
239 1H2M OGA 0.00728 0.44251 11.5385
240 3CH5 GDP 0.01257 0.40821 11.5385
241 3CEV ARG 0.02404 0.40406 11.7057
242 4JP3 CIT 0.006174 0.42098 11.7155
243 3R51 MMA 0.00103 0.5082 11.875
244 4PTZ FMN 0.006523 0.40841 12.0419
245 1NU4 MLA 0.01373 0.46427 12.3711
246 2V5E SCR 0.03143 0.43533 12.5
247 4G28 0W8 0.01232 0.41681 12.7451
248 1T0S BML 0.01473 0.43951 12.7907
249 1QS0 TDP 0.0000001551 0.46363 13.0178
250 4OHB 5HM 0.005998 0.41349 13.1579
251 1F5F DHT 0.005665 0.41075 13.1707
252 1Y1A GSH 0.0361 0.44632 13.6612
253 1RP7 TZD 0.0000001021 0.49433 13.9717
254 4G4S LDZ 0.0089 0.40326 14.1732
255 1QS8 IVA VAL VAL STA ALA STA 0.006796 0.40427 14.5897
256 4GO7 THR 0.008601 0.41921 15
257 1X92 M7P 0.001837 0.44268 15.0754
258 4K30 NLG 0.01801 0.41391 15.625
259 3DVA TPW 0.00006369 0.4094 16
260 1W85 TDP 0.00002523 0.40433 16.0494
261 5RHN 8BR 0.006096 0.41321 16.5217
262 2Q1A 2KT 0.0209 0.42043 16.7235
263 4JEJ 1GP 0.003431 0.4315 17.2131
264 2IYG FMN 0.01609 0.40377 18.5484
265 3S9K CIT 0.03579 0.43492 18.6441
266 1ULE GLA GAL NAG 0.01112 0.44583 19.3333
267 2FYU FDN 0.007224 0.40329 19.3548
268 4CCO OGA 0.005849 0.43596 20
269 4R3L COA 0.008558 0.40566 20.2312
270 2FR6 CTN 0.002545 0.42012 21.2329
271 1N9L FMN 0.006865 0.40411 22.0183
272 2PR5 FMN 0.003549 0.41476 22.7273
273 2DTJ THR 0.01236 0.4125 24.1573
274 1OLS TDP 0.0000004557 0.53493 24.8538
275 1W7J ADP BEF 0.001822 0.4295 26.4901
276 1UMD TDP COI 0.000151 0.40208 27.7778
277 2YLD CMO 0.01507 0.42731 29.1339
278 2OZL TPP 0.00001631 0.40992 32.2581
279 1ECM TSA 0.008308 0.42431 33.945
280 3EXH TPP 0.00002134 0.40899 37.9939
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