Receptor
PDB id Resolution Class Description Source Keywords
1RQH 2 Å EC: 2.1.3.1 PROPIONIBACTERIUM SHERMANII TRANSCARBOXYLASE 5S SUBUNIT BOUN PYRUVIC ACID PROPIONIBACTERIUM FREUDENREICHII SUBSPSHERMANII TIM-BARREL CARBAMYLATED LYSINE TRANSCARBOXYLASE COBALT PACID TRANSFERASE
Ref.: TRANSCARBOXYLASE 5S STRUCTURES: ASSEMBLY AND CATALY MECHANISM OF A MULTIENZYME COMPLEX SUBUNIT. EMBO J. V. 23 3621 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CO A:601;
Part of Protein;
none;
submit data
58.933 Co [Co+2...
PYR A:602;
Valid;
none;
submit data
88.062 C3 H4 O3 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1RQH 2 Å EC: 2.1.3.1 PROPIONIBACTERIUM SHERMANII TRANSCARBOXYLASE 5S SUBUNIT BOUN PYRUVIC ACID PROPIONIBACTERIUM FREUDENREICHII SUBSPSHERMANII TIM-BARREL CARBAMYLATED LYSINE TRANSCARBOXYLASE COBALT PACID TRANSFERASE
Ref.: TRANSCARBOXYLASE 5S STRUCTURES: ASSEMBLY AND CATALY MECHANISM OF A MULTIENZYME COMPLEX SUBUNIT. EMBO J. V. 23 3621 2004
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1RR2 - 2KT C4 H6 O3 CCC(=O)C(=....
2 1RQE - OAA C4 H3 O5 C(C(=O)C(=....
3 1RQH - PYR C3 H4 O3 CC(=O)C(=O....
70% 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 1RR2 - 2KT C4 H6 O3 CCC(=O)C(=....
2 1RQE - OAA C4 H3 O5 C(C(=O)C(=....
3 1RQH - PYR C3 H4 O3 CC(=O)C(=O....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1RR2 - 2KT C4 H6 O3 CCC(=O)C(=....
2 1RQE - OAA C4 H3 O5 C(C(=O)C(=....
3 1RQH - PYR C3 H4 O3 CC(=O)C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PYR; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 PYR 1 1
2 ACY 0.636364 0.636364
3 OXD 0.545455 0.642857
4 KIV 0.411765 0.785714
5 AAE 0.411765 0.625
6 2KT 0.411765 0.733333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1RQH; Ligand: PYR; Similar sites found: 185
This union binding pocket(no: 1) in the query (biounit: 1rqh.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO4 PIH 0.003233 0.43752 None
2 1UO5 PIH 0.02686 0.40064 None
3 1O9U ADZ 0.00799 0.41025 1.42857
4 3FWN 6PG 0.005327 0.44345 1.45833
5 3FWN ATR 0.01121 0.44345 1.45833
6 3Q9T FAY 0.004499 0.45902 1.48423
7 4O8A 2OP 0.003538 0.42662 1.48423
8 1GJW GLC 0.005148 0.40439 1.48423
9 2ZJ3 G6P 0.02217 0.4032 1.6
10 1IYE PGU 0.01116 0.4317 1.61812
11 3MAG 3MA 0.002662 0.44162 1.62866
12 3P3N AKG 0.001378 0.41649 1.7192
13 1H2K OGA 0.001421 0.41597 1.7192
14 2XUM OGA 0.002165 0.40878 1.7192
15 2IZ1 ATR 0.0001897 0.45031 1.89873
16 5YAS FAC 0.003046 0.42985 1.94553
17 2YVF NAD 0.01182 0.45486 1.96078
18 2YVF FAD 0.01148 0.45486 1.96078
19 3ZLM ANP 0.0005895 0.47416 2.12766
20 1NOW IFG 0.002209 0.43032 2.16963
21 4GYW UDP 0.004503 0.45212 2.22635
22 2ZWS PLM 0.01562 0.41278 2.22635
23 1VBH PEP 0.001503 0.40638 2.22635
24 2J0W ADP 0.007328 0.42179 2.22717
25 2BO4 FLC 0.004389 0.40733 2.267
26 2QCX PF1 0.0003321 0.428 2.28137
27 3IO3 ADP 0.01004 0.41742 2.29885
28 2EFJ SAH 0.000161 0.49768 2.34375
29 2G36 TRP 0.0008817 0.4444 2.35294
30 2WPX ACO 0.002217 0.45519 2.35988
31 3KJI ADP 0.01405 0.40683 2.3622
32 2R00 OEG 0.005068 0.40468 2.38095
33 4I42 1HA 0.03176 0.40477 2.45614
34 1FDJ 2FP 0.01166 0.40621 2.47934
35 4N02 FNR 0.03294 0.42626 2.52101
36 2IUW AKG 0.000311 0.40988 2.52101
37 2WQP WQP 0.003075 0.45326 2.5788
38 2YCJ C2F 0.01332 0.40582 2.58303
39 1PEA ACM 0.00349 0.41884 2.5974
40 1OIK AKG 0.003488 0.40073 2.65781
41 1Z42 HBA 0.0001298 0.53328 2.66272
42 1Z44 NPO 0.001269 0.46857 2.66272
43 1MG1 MAL 0.007281 0.42921 2.66667
44 1FP1 SAH 0.004915 0.42764 2.68817
45 1FP1 HCC 0.01149 0.41471 2.68817
46 4DXJ 0M9 0.0002262 0.48006 2.76243
47 4DXJ IPE 0.01233 0.40029 2.76243
48 1Q3Q ANP 0.00955 0.45699 2.78293
49 3FED BIX 0.0109 0.41388 2.78293
50 4RJK PYR 0.006229 0.40771 2.78293
51 2Z9V PXM 0.0005487 0.41095 2.80612
52 2Q8H TF4 0.001478 0.44414 2.9484
53 4BAS GNP 0.01546 0.41221 3.01508
54 4USQ FAD 0.02905 0.41465 3.04709
55 1SOW OXL 0.004755 0.42069 3.04878
56 2J8Z NAP 0.0008798 0.48231 3.10734
57 1E7S NAP 0.004003 0.45461 3.11526
58 3R51 MMA 0.006403 0.4147 3.125
59 2C31 TZD 0.01229 0.45937 3.15399
60 2C31 ADP 0.019 0.44874 3.15399
61 1H8G CHT 0.008986 0.42511 3.15789
62 1TDF NAP 0.002735 0.49335 3.16456
63 1TDF FAD 0.00966 0.44985 3.16456
64 3E4O SIN 0.0006319 0.45066 3.27869
65 3F81 STT 0.01117 0.40349 3.27869
66 4HGP KDO 0.04024 0.40861 3.33333
67 1FIQ FAD 0.002367 0.46824 3.33952
68 1FIQ MTE 0.008095 0.43722 3.33952
69 1FIQ SAL 0.009101 0.43722 3.33952
70 2V7T SAH 0.01297 0.46478 3.34448
71 3DX5 DHB 0.0003062 0.40043 3.4965
72 1WDA BAG 0.0001412 0.41998 3.52505
73 3CL7 HYN 0.0004488 0.48964 3.57143
74 4R33 TRP 0.002714 0.46409 3.57143
75 4R33 SAH 0.002714 0.46409 3.57143
76 4DQ2 BTX 0.0008561 0.48288 3.65854
77 3ZPG 5GP 0.01186 0.40229 3.66492
78 2C4I BTN 0.009548 0.41449 3.69004
79 2XDQ MGX 0.005639 0.41726 3.7182
80 2AEB ABH 0.02527 0.40809 3.72671
81 4TMK T5A 0.02297 0.41753 3.75587
82 3VKX T3 0.02261 0.40363 3.83142
83 2PTZ PAH 0.01464 0.40601 3.93519
84 2V5E SCR 0.01412 0.40639 3.9604
85 1R37 NAD 0.009957 0.43762 4.03458
86 1R37 ETX 0.001177 0.4354 4.03458
87 2DKH 3HB 0.002761 0.47063 4.08163
88 2DKH FAD 0.005555 0.44889 4.08163
89 3NNF AKG 0.001285 0.41719 4.08163
90 3BS8 PMP 0.01427 0.40225 4.10959
91 1Y0G 8PP 0.03267 0.41219 4.18848
92 2FUE M1P 0.00103 0.43789 4.19847
93 1Q11 TYE 0.0005642 0.40152 4.30108
94 3UH0 TSB 0.01061 0.42313 4.34783
95 3OZG SSI 0.006095 0.42338 4.4
96 1SS4 GSH 0.0005018 0.50102 4.57516
97 1SS4 CIT 0.01391 0.44789 4.57516
98 4NAO AKG 0.002558 0.41725 4.60123
99 1KBJ FMN 0.00687 0.43512 4.61165
100 1HEX NAD 0.01386 0.42333 4.63768
101 2PWY SAH 0.007493 0.43026 4.65116
102 3C1O NAP 0.003575 0.44704 4.6729
103 1ZFJ IMP 0.01815 0.45952 4.68432
104 2ZE3 AKG 0.0005688 0.4195 4.72727
105 1J3R 6PG 0.004316 0.42517 4.73684
106 3SUC ATP 0.007448 0.42045 4.82375
107 2ZPA ACO 0.01806 0.41011 4.82375
108 4JLV ADP 0.02007 0.40291 4.83271
109 1T57 FMN 0.001806 0.45758 4.85437
110 4W6Z ETF 0.005684 0.4171 4.89914
111 1SR9 KIV 0.002753 0.43257 5.00928
112 1GAD NAD 0.005589 0.44087 5.15152
113 2YD6 FLC 0.0004053 0.50088 5.18868
114 3FPZ AHZ 0.01491 0.45757 5.21472
115 3HZL 6PC 0.006611 0.41406 5.28967
116 2VDJ HSE 0.003819 0.41711 5.31561
117 2Q97 ATP 0.003165 0.44617 5.42636
118 2P1M IHP 0.01987 0.4131 5.625
119 1BTN I3P 0.001876 0.46227 5.66038
120 4CCN OGA 0.001961 0.40994 5.71429
121 1PR9 NAP 0.006884 0.44433 5.7377
122 3UBW 6SP 0.00234 0.46327 5.74713
123 3TKA CTN 0.007559 0.4158 5.76369
124 4N7U 2JA 0.01091 0.40397 5.78947
125 1KTC NGA 0.0005934 0.40706 5.92593
126 2H6B 3C4 0.02712 0.43204 6.12245
127 1H9G COA MYR 0.001259 0.47177 6.17284
128 1NU4 MLA 0.0002628 0.50347 6.18557
129 3DDN HPV 0.0006805 0.44926 6.25
130 3QDW NDG 0.003506 0.41146 6.29371
131 3QDX CBS 0.004126 0.40846 6.29371
132 3QDY CBS 0.00595 0.40172 6.29371
133 3QDV A2G 0.013 0.40044 6.29371
134 4B16 NAG 0.002933 0.43957 6.39098
135 4QVH FLC 0.03021 0.40078 6.49351
136 1WHT BZS 0.00356 0.40206 6.53595
137 3GJB AKG 0.0003196 0.41359 6.58307
138 4UOH ADP 0.003299 0.4256 6.62252
139 4M5P MLA 0.01104 0.4116 6.63391
140 2BLE 5GP 0.04767 0.42172 6.81199
141 4LSJ LSJ 0.02224 0.40189 6.97674
142 1TUV VK3 0.004981 0.41975 7.01754
143 2FWP ICR 0.01038 0.43783 7.10383
144 2FWP CIT 0.03194 0.40936 7.10383
145 3CBG FER 0.003967 0.42433 7.75862
146 4G1V FAD 0.003371 0.45283 7.76942
147 4HVK PMP 0.009519 0.40526 7.8534
148 4LNL 2BO 0.0001851 0.49238 8.10811
149 4LNL 2BK 0.0001851 0.49238 8.10811
150 4LNL PLG 0.0001994 0.48827 8.10811
151 4EXO PYR 0.00009934 0.48707 8.21918
152 3AMN CBK 0.008077 0.42925 8.30189
153 3S9K CIT 0.001362 0.48827 8.47458
154 3MI3 LYS 0.007974 0.40372 8.51064
155 3PNL ADP 0.001204 0.46583 8.53081
156 1ULE GLA GAL NAG 0.003798 0.41721 8.66667
157 1P9P SAH 0.009913 0.42291 8.81226
158 1QS0 TDP 0.01127 0.41691 8.87574
159 2Q3M MLA 0.00241 0.43433 8.89571
160 3VPD BUA 0.006277 0.43794 8.8968
161 2ZYF AKG 0.001044 0.41058 9.1623
162 3WUD GLC GAL 0.00675 0.40616 9.55882
163 2BGM NAJ 0.008467 0.4597 9.71223
164 4OYA 1VE 0.01872 0.45964 10.3896
165 3ACC 5GP 0.0112 0.40213 10.4972
166 1XHL NDP 0.01404 0.42801 11.1111
167 2F01 BTN 0.008614 0.46397 11.811
168 2F01 BTQ 0.008614 0.46397 11.811
169 3GM5 CIT 0.002456 0.40619 11.9497
170 2XRH NIO 0.0003244 0.4552 12
171 1YAG ATP 0.005755 0.43566 12
172 3U6W KIV 0.003055 0.40729 12.6464
173 1NVM OXL 0.002187 0.42847 14.4928
174 3BLI ACO 0.002881 0.44965 14.5401
175 3BLI PYR 0.002635 0.42465 14.5401
176 1UZN NAP 0.000446 0.47503 14.9798
177 1UQX MMA 0.0127 0.42094 15.0442
178 2D37 FMN 0.02365 0.41082 15.9091
179 2D37 NAD 0.02516 0.41082 15.9091
180 3NMV PYV 0.02006 0.40475 18.2099
181 1MJJ HAL 0.01506 0.42206 19.8238
182 1JAC AMG 0.01124 0.41122 25
183 1H2M OGA 0.001259 0.41813 30.7692
184 4JN6 OXL 0.0006574 0.46001 31.7919
185 4LOC OXM 0.000000002391 0.75859 47.1243
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