Receptor
PDB id Resolution Class Description Source Keywords
1QS0 2.4 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF PSEUDOMONAS PUTIDA 2-OXOISOVALERATE DEH (BRANCHED-CHAIN ALPHA-KETO ACID DEHYDROGENASE, E1B) PSEUDOMONAS PUTIDA HETEROTETRAMER THDP COFACTOR OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF 2-OXOISOVALERATE AND DEHYDROGE THE ARCHITECTURE OF 2-OXO ACID DEHYDROGENASE MULTIE COMPLEXES. NAT.STRUCT.BIOL. V. 6 785 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
COI B:502;
Part of Protein;
none;
submit data
130.142 C6 H10 O3 CC(C)...
MG A:501;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
TDP A:500;
Valid;
none;
submit data
424.306 C12 H18 N4 O7 P2 S Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1QS0 2.4 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF PSEUDOMONAS PUTIDA 2-OXOISOVALERATE DEH (BRANCHED-CHAIN ALPHA-KETO ACID DEHYDROGENASE, E1B) PSEUDOMONAS PUTIDA HETEROTETRAMER THDP COFACTOR OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF 2-OXOISOVALERATE AND DEHYDROGE THE ARCHITECTURE OF 2-OXO ACID DEHYDROGENASE MULTIE COMPLEXES. NAT.STRUCT.BIOL. V. 6 785 1999
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 1QS0 - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 1QS0 - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 177 families.
1 1QS0 - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TDP; Similar ligands found: 32
No: Ligand ECFP6 Tc MDL keys Tc
1 TDP 1 1
2 TPP 0.84 0.985714
3 V4E 0.797468 0.985714
4 TPS 0.77027 0.942857
5 TMV 0.75 0.944444
6 VNP 0.703704 0.945205
7 N1T 0.674699 1
8 2TP 0.609195 0.918919
9 VIB 0.605263 0.760563
10 5SR 0.582418 0.958333
11 FTP 0.574713 0.847222
12 O2T 0.546392 0.896104
13 PYI 0.483871 0.873239
14 TDW 0.474227 0.958333
15 HTL 0.474227 0.945205
16 THV 0.46 0.945205
17 TD6 0.457143 0.907895
18 WWF 0.455446 0.92
19 TOG 0.451923 0.907895
20 TPW 0.451613 0.885714
21 THY 0.45098 0.932432
22 TD9 0.448598 0.907895
23 TD8 0.448598 0.907895
24 THW 0.447619 0.945205
25 TDL 0.446602 0.884615
26 TDK 0.442308 0.907895
27 D7K 0.415929 0.896104
28 TPU 0.410526 0.828947
29 R1T 0.405941 0.873239
30 S1T 0.405941 0.873239
31 T6F 0.403509 0.884615
32 T5X 0.403509 0.884615
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1QS0; Ligand: TDP; Similar sites found: 261
This union binding pocket(no: 1) in the query (biounit: 1qs0.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1NU4 MLA 0.004429 0.46942 None
2 1UO5 PIH 0.007725 0.45609 None
3 2VK4 TPP 0.0007025 0.40932 1.7199
4 3SBZ MLI 0.04157 0.40151 1.98413
5 3AHC TPP 0.00000004561 0.64206 2.07101
6 2YIV YIV 0.007724 0.43119 2.07101
7 2YIV NBN 0.007183 0.426 2.07101
8 1A5Z OXM 0.02819 0.40393 2.19436
9 2YVF FAD 0.01848 0.40076 2.2113
10 2YVF NAD 0.01918 0.40076 2.2113
11 3H22 B53 0.003547 0.4116 2.3569
12 1SQ5 ADP 0.002845 0.4106 2.36686
13 3TFC PEP 0.007083 0.40927 2.36686
14 3I7S PYR 0.01836 0.41298 2.39726
15 1ZGA SAH 0.002897 0.40584 2.66272
16 1ZGA HMK 0.005214 0.40063 2.66272
17 3IB9 BTN 0.004308 0.43978 2.7027
18 2C42 PYR 0.009204 0.4072 2.7027
19 2HVW DCP 0.001905 0.41254 2.71739
20 3NFZ 3NF 0.004064 0.40473 2.75229
21 1R6W 164 0.00171 0.4098 2.79503
22 1LYX PGA 0.003682 0.40201 2.82258
23 1ZUW DGL 0.001268 0.43454 2.94118
24 2Q8H TF4 0.003657 0.45488 2.95858
25 1PEA ACM 0.008343 0.42958 2.95858
26 1KYZ SAH 0.000576 0.41751 2.95858
27 3CEV ARG 0.0023 0.42412 3.01003
28 4NPT 017 0.005217 0.40505 3.0303
29 1YHM AHD 0.004152 0.42451 3.03867
30 1SOW OXL 0.02481 0.41294 3.04878
31 1YBH P22 0.0005773 0.47379 3.05085
32 1T3D CYS 0.01523 0.41082 3.11419
33 4N69 SER 0.00455 0.42874 3.14685
34 3WCS MAN NAG 0.003995 0.41965 3.14961
35 1A5V Y3 0.005228 0.42019 3.16456
36 1KC7 PPR 0.01243 0.41492 3.1941
37 3LTW HLZ 0.0029 0.43748 3.21429
38 2ZWS PLM 0.0003969 0.52711 3.25444
39 2F2U M77 0.001899 0.42221 3.25444
40 2EB5 OXL 0.002917 0.43736 3.37079
41 1M1B SPV 0.003068 0.43018 3.38983
42 2QCX PF1 0.005275 0.42003 3.42205
43 1V5F FAD 0.001743 0.46946 3.4398
44 4O8A 2OP 0.01748 0.42066 3.4398
45 1RYD GLC 0.002246 0.44243 3.5503
46 4WVH ASP HIS ASP ALA HIS ALA 0.003184 0.41842 3.5503
47 1UUY PPI 0.02746 0.4107 3.59281
48 1DXY COI 0.02819 0.41012 3.6036
49 2DWU DGL 0.002249 0.42451 3.62319
50 2Y7P SAL 0.004341 0.41814 3.66972
51 1NML CIT 0.009863 0.40326 3.68098
52 3E9K 3XH 0.001679 0.42962 3.6855
53 3GJB AKG 0.002011 0.42647 3.76176
54 3RKR NAP 0.004946 0.40596 3.81679
55 1Y1A GSH 0.006972 0.45594 3.82514
56 4ME6 ADP 0.001471 0.44394 3.84615
57 2C31 TZD 0.01073 0.43546 3.84615
58 2C31 ADP 0.0107 0.43494 3.84615
59 3U1T MLI 0.00133 0.45995 3.8835
60 3VPD BUA 0.0004857 0.52655 3.91459
61 3VPD CIT 0.002918 0.46899 3.91459
62 2YLD CMO 0.006725 0.42115 3.93701
63 2VDJ HSE 0.025 0.40647 3.98671
64 4B9E FAH 0.0236 0.40193 3.98671
65 2WOR 2AN 0.01922 0.4007 4
66 3SHR CMP 0.0006427 0.44058 4.01338
67 4B16 NAG 0.002842 0.46959 4.13534
68 3TKA CTN 0.0001837 0.55907 4.14201
69 2W8Q SIN 0.0106 0.41815 4.14201
70 2VAR AMP 0.0007624 0.43768 4.15335
71 2VAR KDG 0.001932 0.41697 4.15335
72 4QVH FLC 0.004027 0.47622 4.1769
73 2C5S AMP 0.0005638 0.44872 4.1769
74 3NOJ PYR 0.005569 0.41627 4.20168
75 4AF5 CIT 0.004151 0.43052 4.21053
76 3CBG 4FE 0.00003296 0.57111 4.31034
77 3CBG FER 0.01039 0.43206 4.31034
78 3KYF 5GP 5GP 0.006107 0.40237 4.329
79 1WTC ACP 0.003815 0.40144 4.33437
80 3L6R MLI 0.00286 0.44455 4.33526
81 1O68 KIV 0.002517 0.42801 4.36364
82 1NXJ TLA 0.001769 0.40714 4.37158
83 2XDQ MGX 0.002756 0.46105 4.43787
84 1Q11 TYE 0.01149 0.40049 4.43787
85 4LNL PLG 0.001426 0.41716 4.5045
86 2J0W ASP 0.002044 0.45132 4.6683
87 1T10 F6P 0.00636 0.41652 4.6683
88 4CCO OGA 0.0106 0.40195 4.6683
89 2HW1 FRU 0.004466 0.42315 4.69799
90 1GPJ CIT 0.007584 0.41882 4.70297
91 2YKX AKG 0.01013 0.41907 4.73373
92 4EXO PYR 0.01793 0.41348 4.79452
93 4COQ SAN 0.002883 0.43759 4.8583
94 4W6Z ETF 0.005042 0.44787 4.89914
95 2PFC PLM 0.00398 0.40508 4.91803
96 2Q37 3AL 0.004848 0.42161 4.97238
97 1X92 M7P 0.003252 0.4084 5.02513
98 2G50 PYR 0.019 0.41339 5.02959
99 2ZJ5 ADP 0.01009 0.40785 5.02959
100 1ZED PNP 0.02577 0.40014 5.02959
101 1YOA FMN 0.04371 0.41424 5.03145
102 3SCH TB6 0.003444 0.43415 5.05051
103 1WHT BZS 0.01567 0.40469 5.07812
104 3S9K CIT 0.007409 0.43682 5.08475
105 4P9Z NMI PTR 02K ASN NH2 0.009656 0.40365 5.12821
106 1CKM GTP 0.007171 0.40419 5.15152
107 3EW2 BTN 0.003622 0.41617 5.18518
108 5RHN 8BR 0.0007197 0.42323 5.21739
109 1JAC AMG 0.0004211 0.5131 5.26316
110 3P7I P7I 0.007355 0.40859 5.29595
111 1E2S CSN 0.004143 0.40012 5.32544
112 2E1A MSE 0.002763 0.42091 5.33333
113 4C1K PEP 0.005809 0.41287 5.34351
114 4JCA CIT 0.004379 0.45974 5.38922
115 1VBH PEP 0.00688 0.41504 5.40541
116 9LDT OXM 0.01307 0.43474 5.42169
117 9LDB OXM 0.01392 0.4333 5.42169
118 2ZE3 AKG 0.009363 0.40926 5.45455
119 1H8P PC 0.003098 0.4585 5.50459
120 4JLV ADP 0.03931 0.41297 5.57621
121 1GJW MAL 0.00103 0.43258 5.6213
122 1WDA BAG 0.004611 0.41193 5.6213
123 1GJW GLC 0.01688 0.40874 5.6213
124 3BY8 MLT 0.0033 0.44167 5.6338
125 1P72 THM 0.009928 0.40314 5.68862
126 2WCV FUC 0.0035 0.41677 5.71429
127 2DVZ GLU 0.005435 0.40435 5.73248
128 1XX4 BAM 0.01101 0.4037 5.74713
129 1NF8 BOG 0.008259 0.42319 5.7971
130 4BT5 23B 0.001365 0.43325 5.83658
131 4E28 0MZ 0.01116 0.40597 5.84615
132 4E28 9MZ 0.01836 0.40159 5.84615
133 2B7N NTM 0.009725 0.40855 5.86081
134 2X2T GAL NGA 0.005161 0.44736 5.88235
135 1YOE RIB 0.006318 0.40641 5.90062
136 1RP7 TZD 0.0000141 0.46277 5.91716
137 2BO4 FLC 0.005749 0.43049 5.91716
138 2IZ1 ATR 0.006167 0.42284 5.91716
139 1KTC NGA 0.008972 0.40498 5.91716
140 1C3V PDC 0.003788 0.42623 6.12245
141 1TUV VK3 0.0079 0.43806 6.14035
142 4F8L GAL 0.00628 0.46106 6.2069
143 3ZGE ASP 0.002309 0.45648 6.21302
144 1I1Q TRP 0.0006019 0.44758 6.25
145 1Y7P RIP 0.001959 0.44508 6.27803
146 4PTZ FMN 0.00199 0.40328 6.28272
147 3QDW A2G 0.001466 0.47481 6.29371
148 3QDV NDG 0.01566 0.41025 6.29371
149 3QDY CBS 0.01793 0.40751 6.29371
150 3QDT A2G GAL 0.02796 0.40409 6.29371
151 3QDW NDG 0.02444 0.40122 6.29371
152 1F5F DHT 0.001676 0.40587 6.34146
153 1ITZ TPP 0.00009907 0.45455 6.38821
154 4KCT PYR 0.006024 0.40724 6.38821
155 3L24 GOA 0.007195 0.4401 6.50888
156 2ALG DAO 0.01165 0.40515 6.52174
157 3R6K FUC GAL GLA 0.01369 0.41297 6.55738
158 1C1L GAL BGC 0.01079 0.41778 6.56934
159 1I0Z OXM 0.009537 0.43394 6.60661
160 1ULE GLA GAL NAG 0.002839 0.45216 6.66667
161 2GCG DGY 0.03687 0.40086 6.66667
162 1Y75 NAG 0.006022 0.40725 6.77966
163 1RZM E4P 0.006221 0.4289 6.80473
164 2I4O ATP 0.002302 0.41894 6.80473
165 1RZM PEP 0.007269 0.4088 6.80473
166 3GTD MLI 0.01458 0.40093 6.80473
167 4N7U 2JA 0.008276 0.43704 6.84211
168 3GM5 CIT 0.005162 0.42629 6.91824
169 2W3L DRO 0.01722 0.42098 6.94444
170 1B74 DGN 0.01797 0.41343 7.08661
171 1AX2 NDG GAL 0.008711 0.40552 7.11297
172 1SS4 GSH 0.007982 0.45134 7.18954
173 2P4Q FLC 0.002311 0.44189 7.24346
174 1Q3P GLU ALA GLN THR ARG LEU 0.008391 0.40143 7.33945
175 1R9J TPP 0.0001124 0.45288 7.37101
176 4JEJ 1GP 0.003037 0.40953 7.37705
177 2Q28 TPP 0.0004299 0.41908 7.39645
178 4LIT AKG 0.01323 0.40276 7.39645
179 2VQ5 LDP 0.03616 0.40461 7.46269
180 3UEC ALA ARG TPO LYS 0.006699 0.42741 7.53425
181 1BTN I3P 0.009272 0.45693 7.54717
182 3O03 GCO 0.006075 0.4438 7.56014
183 2OHV NHL 0.002044 0.42618 7.57576
184 2CE7 ADP 0.001007 0.42272 7.69231
185 3BY9 SIN 0.02301 0.40365 7.69231
186 4K7O EKZ 0.01058 0.41818 7.7381
187 2PYU IMP 0.006634 0.41573 7.76256
188 3I51 45C 0.004537 0.40292 7.77778
189 1HQL GLA MBG 0.009879 0.41957 7.7821
190 3PNA CMP 0.006233 0.40665 7.79221
191 1YFZ IMP 0.01359 0.40225 7.80488
192 2Q09 DI6 0.0007127 0.44462 8.28402
193 4LWM MHO 0.01333 0.46348 8.29493
194 4RJK PYR 0.007088 0.45816 8.35381
195 3B8I OXL 0.00263 0.47136 8.36237
196 3BRE C2E 0.01004 0.41336 8.37989
197 4E1M TQ2 0.0001515 0.46508 8.43373
198 4E1N TQX 0.0005953 0.40152 8.43373
199 3ZPG 5GP 0.007924 0.43799 8.57988
200 2F01 BTN 0.008292 0.41686 8.66142
201 2F01 BTQ 0.008292 0.41686 8.66142
202 3QP6 HL6 0.001366 0.41785 8.67924
203 1GVF PGH 0.00393 0.41994 8.74126
204 3F81 STT 0.02859 0.40981 8.74317
205 3IHB TRS 0.0002639 0.54388 8.87574
206 1H16 DTL 0.001194 0.47929 8.87574
207 3IHB GLU 0.007824 0.42428 8.87574
208 1H16 PYR 0.01233 0.42137 8.87574
209 1RQH PYR 0.01127 0.41691 8.87574
210 2JBH 5GP 0.008879 0.40044 8.88889
211 3SQG COM 0.01276 0.43529 8.96057
212 3MAG 3MA 0.018 0.42739 9.12052
213 3U7Y FLC 0.04843 0.4111 9.1716
214 2XI7 XI7 0.02063 0.43246 9.23913
215 2WGC SIA GAL BGC 0.007118 0.45806 9.35672
216 1WGC SIA GAL BGC 0.03996 0.40897 9.35672
217 3I6B KDO 0.0007582 0.44971 9.44444
218 3O2K QRP 0.001002 0.43304 9.46746
219 3WUD GLC GAL 0.03101 0.4019 9.55882
220 2O66 FLC 0.00145 0.4442 9.62963
221 2OWZ CIT 0.01267 0.40883 9.63855
222 2Q8M AMP 0.004913 0.4016 9.63855
223 2UZ1 TPP 0.0003856 0.42069 9.82801
224 4IXW IXW 0.009087 0.40003 9.84252
225 1XE7 GUN 0.03624 0.40456 9.85222
226 3SJ0 DXC 0.01026 0.41881 9.85915
227 2V5E SCR 0.006609 0.45034 9.90099
228 1UF5 CDT 0.003904 0.40997 9.90099
229 1UW1 ADP 0.008338 0.41144 10
230 4PPU TYR 0.009332 0.40427 10.0719
231 1JGS SAL 0.002438 0.48371 10.1449
232 2QLX RM4 0.005523 0.4313 10.1852
233 2Y6P CTP 0.002359 0.41853 10.2564
234 4M51 BEZ 0.01151 0.42281 10.3194
235 1UJ5 5RP 0.0004541 0.44079 10.5727
236 1EPZ TYD 0.00068 0.45836 10.8108
237 1Y7I SAL 0.00469 0.41674 10.8209
238 2YD6 FLC 0.0001649 0.54914 10.8491
239 3WUC GLC GAL 0.01642 0.40929 10.9489
240 3CQ5 PMP 0.007497 0.40341 11.3821
241 4A6F SEP 0.006479 0.45079 12.5
242 1JHG TRP 0.00698 0.41477 12.8713
243 4KXV TDP DX5 0.0000001551 0.46363 13.0178
244 3FSJ D7K 0.0002002 0.40292 13.2678
245 1SC3 MLI 0.002285 0.4567 13.6364
246 1ECM TSA 0.0004047 0.45453 13.7615
247 3AI7 TPP 0.000002746 0.49561 14.4963
248 2BZ1 TAU 0.00207 0.48763 14.7959
249 3EYA TDP 0.001396 0.43742 15.2334
250 2OFE NAG 0.007305 0.41955 16.9014
251 3R51 MMA 0.005551 0.44577 17.5
252 1OGD RIP 0.002359 0.42918 17.5573
253 4G28 0W8 0.004251 0.41336 17.6471
254 3RF4 FUN 0.011 0.40128 18.1034
255 3T2W BTN 0.006581 0.4011 22.1311
256 1NME 159 0.002958 0.4595 22.6027
257 1U3I GSH 0.01522 0.40013 23.2227
258 1DL7 NCH 0.01578 0.43893 25.8929
259 2YIC TPP 0.0000002596 0.51123 26.3314
260 2O1S TDP 0.0001025 0.49193 27.5148
261 4CCN OGA 0.006251 0.42257 37.1429
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