Receptor
PDB id Resolution Class Description Source Keywords
2BTM 2.4 Å EC: 5.3.1.1 DOES THE HIS12-LYS13 PAIR PLAY A ROLE IN THE ADAPTATION OF THERMOPHILIC TIMS TO HIGH TEMPERATURES? GEOBACILLUS STEAROTHERMOPHILUS THERMOPHILIC TRIOSE-PHOSPHATE GLYCOLYSIS ISOMERASE
Ref.: LYS13 PLAYS A CRUCIAL ROLE IN THE FUNCTIONAL ADAPTATION OF THE THERMOPHILIC TRIOSE-PHOSPHATE ISOMERASE FROM BACILLUS STEAROTHERMOPHILUS TO HIGH TEMPERATURES. J.BIOL.CHEM. V. 274 19181 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PGA A:301;
B:302;
Valid;
Valid;
none;
none;
submit data
156.031 C2 H5 O6 P C(C(=...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2BTM 2.4 Å EC: 5.3.1.1 DOES THE HIS12-LYS13 PAIR PLAY A ROLE IN THE ADAPTATION OF THERMOPHILIC TIMS TO HIGH TEMPERATURES? GEOBACILLUS STEAROTHERMOPHILUS THERMOPHILIC TRIOSE-PHOSPHATE GLYCOLYSIS ISOMERASE
Ref.: LYS13 PLAYS A CRUCIAL ROLE IN THE FUNCTIONAL ADAPTATION OF THE THERMOPHILIC TRIOSE-PHOSPHATE ISOMERASE FROM BACILLUS STEAROTHERMOPHILUS TO HIGH TEMPERATURES. J.BIOL.CHEM. V. 274 19181 1999
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 2BTM - PGA C2 H5 O6 P C(C(=O)O)O....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 2BTM - PGA C2 H5 O6 P C(C(=O)O)O....
2 3UWV - 2PG C3 H7 O7 P C([C@H](C(....
3 3UWW - 3PG C3 H7 O7 P C([C@H](C(....
4 3UWZ - G2H C3 H9 O6 P C(C(CO)OP(....
5 3M9Y - CIT C6 H8 O7 C(C(=O)O)C....
6 3UWU - G3P C3 H9 O6 P C([C@H](CO....
50% Homology Family (62)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1IIH Ki = 1.3 mM 3PG C3 H7 O7 P C([C@H](C(....
2 2X1T - RES C4 H10 N O8 P C([C@H]([C....
3 5I3K Ki = 12 uM PGA C2 H5 O6 P C(C(=O)O)O....
4 2VEL - PGA C2 H5 O6 P C(C(=O)O)O....
5 5I3I Ki = 2.6 mM PGA C2 H5 O6 P C(C(=O)O)O....
6 2V2C Ki = 0.39 mM PGA C2 H5 O6 P C(C(=O)O)O....
7 2VEN - CIT C6 H8 O7 C(C(=O)O)C....
8 5I3H Ki = 120 uM PGA C2 H5 O6 P C(C(=O)O)O....
9 2X1S - X1S C3 H6 O5 S C(CS(=O)(=....
10 1KV5 Ki = 60 uM PGA C2 H5 O6 P C(C(=O)O)O....
11 4TIM Ki = 6.9 mM 2PG C3 H7 O7 P C([C@H](C(....
12 1TTJ - PGH C2 H6 N O6 P C(C(=O)NO)....
13 6TIM Ki = 0.61 mM G3P C3 H9 O6 P C([C@H](CO....
14 1TRD Ki = 4 uM PGH C2 H6 N O6 P C(C(=O)NO)....
15 2VEK - CIT C6 H8 O7 C(C(=O)O)C....
16 2V2H Ki = 0.17 mM PGA C2 H5 O6 P C(C(=O)O)O....
17 2J27 Ki = 0.3 mM PGA C2 H5 O6 P C(C(=O)O)O....
18 4PC8 - GOA C2 H4 O3 C(C(=O)O)O
19 2X1R - X1R C6 H12 O4 S CCCS(=O)(=....
20 2X2G - 3PG C3 H7 O7 P C([C@H](C(....
21 1TTI - PGA C2 H5 O6 P C(C(=O)O)O....
22 1NF0 - 13P C3 H7 O6 P C(C(=O)COP....
23 7TIM - PGH C2 H6 N O6 P C(C(=O)NO)....
24 2YPI Ki = 15 uM PGA C2 H5 O6 P C(C(=O)O)O....
25 1NEY - 13P C3 H7 O6 P C(C(=O)COP....
26 2BTM - PGA C2 H5 O6 P C(C(=O)O)O....
27 5EYW - PGA C2 H5 O6 P C(C(=O)O)O....
28 4YMZ - 13P C3 H7 O6 P C(C(=O)COP....
29 3UWV - 2PG C3 H7 O7 P C([C@H](C(....
30 3UWW - 3PG C3 H7 O7 P C([C@H](C(....
31 3UWZ - G2H C3 H9 O6 P C(C(CO)OP(....
32 3M9Y - CIT C6 H8 O7 C(C(=O)O)C....
33 3UWU - G3P C3 H9 O6 P C([C@H](CO....
34 1LYX Ki = 0.029 mM PGA C2 H5 O6 P C(C(=O)O)O....
35 1O5X - 3PY C3 H4 O4 C(C(=O)C(=....
36 2VFH - 3PG C3 H7 O7 P C([C@H](C(....
37 1M7O - 3PG C3 H7 O7 P C([C@H](C(....
38 2VFE - 3PG C3 H7 O7 P C([C@H](C(....
39 2VFI Ki = 1.9 mM 3PG C3 H7 O7 P C([C@H](C(....
40 1M7P - G3H C3 H7 O6 P C([C@H](C=....
41 3PVF - PGA C2 H5 O6 P C(C(=O)O)O....
42 2VFG - 3PG C3 H7 O7 P C([C@H](C(....
43 3TAO Kd = 7.28 uM PGH C2 H6 N O6 P C(C(=O)NO)....
44 1SUX - BTS C10 H11 N O3 S3 c1ccc2c(c1....
45 1TPW Ki = 0.5 mM PGH C2 H6 N O6 P C(C(=O)NO)....
46 1SW3 - PGA C2 H5 O6 P C(C(=O)O)O....
47 1TPB - PGH C2 H6 N O6 P C(C(=O)NO)....
48 1SW0 - PGA C2 H5 O6 P C(C(=O)O)O....
49 1TPH - PGH C2 H6 N O6 P C(C(=O)NO)....
50 1TPU - PGH C2 H6 N O6 P C(C(=O)NO)....
51 1TPV - PGH C2 H6 N O6 P C(C(=O)NO)....
52 1SW7 - PGA C2 H5 O6 P C(C(=O)O)O....
53 1TPC - PGH C2 H6 N O6 P C(C(=O)NO)....
54 2VXN - PGA C2 H5 O6 P C(C(=O)O)O....
55 2Y62 - G3P C3 H9 O6 P C([C@H](CO....
56 1AMK Ki = 0.05 mM PGA C2 H5 O6 P C(C(=O)O)O....
57 2Y61 - G3P C3 H9 O6 P C([C@H](CO....
58 1QDS Ki = 0.048 mM PGA C2 H5 O6 P C(C(=O)O)O....
59 1N55 - PGA C2 H5 O6 P C(C(=O)O)O....
60 1IF2 - 129 C3 H8 N O5 P C(CP(=O)(O....
61 4BI6 Kd = 113.3 uM PGA C2 H5 O6 P C(C(=O)O)O....
62 4BI7 Kd = 26.4 uM PGA C2 H5 O6 P C(C(=O)O)O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PGA; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 PGA 1 1
2 HPV 0.555556 0.903226
3 13P 0.5 0.818182
4 PGH 0.482759 0.651163
5 3PG 0.433333 0.90625
6 3PP 0.423077 0.866667
7 EFS 0.416667 0.741935
8 PAE 0.416667 0.806452
9 SEP 0.40625 0.710526
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2BTM; Ligand: PGA; Similar sites found: 158
This union binding pocket(no: 1) in the query (biounit: 2btm.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1FL2 FAD 0.009176 0.44349 1.19048
2 2P2V CSF 0.01985 0.40795 1.19048
3 3G6N MET ALA SER 0.007993 0.40198 1.57068
4 2QCD U5P 0.001728 0.45604 1.5873
5 4HKP TKW 0.003019 0.44765 1.5873
6 3MI2 PFU 0.01238 0.44359 1.5873
7 4HKP 16B 0.003098 0.44146 1.5873
8 1B57 PGH 0.002261 0.43656 1.5873
9 1RP0 AHZ 0.02437 0.41367 1.5873
10 1TDF FAD 0.04523 0.41196 1.5873
11 1X1Z BMP 0.007169 0.45651 1.98413
12 3B0P FMN 0.0001015 0.45288 1.98413
13 1JCM 137 0.001707 0.45215 1.98413
14 2OO0 PLP 0.002037 0.44615 1.98413
15 1GPE FAD 0.02892 0.42187 1.98413
16 5FBN 5WF 0.02959 0.41031 1.98413
17 5U3B 7TD 0.03 0.40543 1.98413
18 3MJY FMN 0.0003602 0.50916 2.38095
19 3MJY IJZ 0.0003602 0.50916 2.38095
20 4WZH FMN 0.0002854 0.50477 2.38095
21 3KRU FMN 0.0009437 0.48739 2.38095
22 2VDF OCT 0.003708 0.45751 2.38095
23 1TB3 FMN 0.005677 0.44426 2.38095
24 2WTX VDO 0.03292 0.41091 2.38095
25 2WTX UDP 0.03764 0.4068 2.38095
26 2WW4 ADP 0.00478 0.40306 2.38095
27 1QMG DMV 0.01658 0.40004 2.38095
28 4EWN 0VR 0.00003768 0.47479 2.77778
29 1DQX BMP 0.002672 0.44851 2.77778
30 2Q3R FMN 0.006522 0.42732 2.77778
31 2Q8Z NUP 0.01092 0.42113 2.77778
32 1VYP FMN 0.01585 0.41585 2.77778
33 1VYP TNF 0.01485 0.41585 2.77778
34 2CNE DFJ 0.0297 0.41331 2.77778
35 4A3U FMN 0.02038 0.40424 2.77778
36 2VHW NAI 0.046 0.4031 2.77778
37 2HMT NAI 0.02517 0.40118 2.77778
38 2RDT FMN 0.003495 0.44939 3.1746
39 2RDT 2RD 0.004789 0.44939 3.1746
40 3ATY FMN 0.01108 0.42235 3.1746
41 1ZFJ IMP 0.01444 0.41008 3.1746
42 2GJN FMN 0.00008996 0.40614 3.1746
43 2FLI DX5 0.0006425 0.47945 3.18182
44 1M5W DXP 0.001635 0.4462 3.29218
45 4YC0 5OF 0.01981 0.40646 3.34728
46 5GJO PLP 0.0005576 0.47114 3.57143
47 3HF3 FMN 0.002041 0.4562 3.57143
48 1Z48 FMN 0.002173 0.44478 3.57143
49 1P4C FMN 0.01824 0.41912 3.57143
50 1F76 FMN 0.01519 0.41679 3.57143
51 1LQA NDP 0.04122 0.40369 3.57143
52 1Z44 FMN 0.002978 0.40234 3.57143
53 3B82 NAD 0.02604 0.40043 3.57143
54 1Q0S SAH 0.02565 0.40371 3.861
55 3ESS 18N 0.002835 0.43547 3.91304
56 2BLE 5GP 0.0002988 0.50718 3.96825
57 4ORM ORO 0.01565 0.44716 3.96825
58 4ORM 2V6 0.01565 0.44716 3.96825
59 4ORM FMN 0.01565 0.44716 3.96825
60 1N62 FAD 0.01812 0.42673 3.96825
61 4XP7 FNR 0.00665 0.42503 3.96825
62 2WET FAD 0.02573 0.42216 3.96825
63 2GOU FMN 0.023 0.4161 3.96825
64 3TAY MN0 0.02022 0.40901 4.29448
65 1D1Q 4NP 0.01286 0.40655 4.34783
66 1ME8 RVP 0.001731 0.47866 4.36508
67 4QYS PLR 0.002749 0.43507 4.36508
68 1GVE NAP 0.02388 0.41523 4.36508
69 1DJN FMN 0.01477 0.41447 4.36508
70 2C91 NAP 0.04339 0.4025 4.36508
71 4JEJ 1GP 0.00007983 0.50918 4.5082
72 3W9Z FMN 0.0006093 0.47639 4.7619
73 2PLK P3D 0.001124 0.4673 4.7619
74 3CTL S6P 0.001627 0.45733 4.7619
75 3UOY FAD 0.04114 0.42579 4.7619
76 3UOY NAP 0.04114 0.42579 4.7619
77 5X8G S0N 0.02757 0.42532 4.7619
78 2A92 NAI 0.03956 0.40254 4.7619
79 5B3A 0JO 0.02654 0.40001 4.7619
80 3EXS 5RP 0.0000935 0.48639 4.97738
81 1OVD FMN 0.0003727 0.51381 5.15873
82 2OEM 1AE 0.00129 0.45091 5.15873
83 2AQJ TRP 0.03109 0.42794 5.15873
84 4YRY FAD 0.04771 0.40754 5.15873
85 1XHL NDP 0.04141 0.40149 5.15873
86 3VKC FPQ 0.0004207 0.40189 5.24476
87 4NAE 1GP 0.00002204 0.54538 5.33333
88 3QMN COA 0.005374 0.43151 5.42636
89 1OFD FMN 0.001559 0.47986 5.55556
90 1OFD AKG 0.002926 0.46306 5.55556
91 1ICP FMN 0.004657 0.44736 5.55556
92 1QO8 FAD 0.01341 0.43747 5.55556
93 4TWP AXI 0.03047 0.41818 5.55556
94 4EO3 FMN 0.01088 0.41796 5.55556
95 5MZY 8EZ 0.01856 0.41502 5.55556
96 3H4L ANP 0.01822 0.4067 5.55556
97 5C5H 4YB 0.0265 0.40438 5.55556
98 4NZ6 DGL 0.01339 0.40208 5.55556
99 4J3L AJ5 0.009517 0.41539 5.71429
100 4Q4K FMN 0.00001474 0.57023 5.95238
101 4AF0 IMP 0.00008518 0.52546 5.95238
102 2VDH CAP 0.009336 0.4213 5.95238
103 2V63 CAP 0.00937 0.42122 5.95238
104 2V6A CAP 0.01031 0.4174 5.95238
105 3AXK NDP 0.009092 0.41434 5.95238
106 1WDD CAP 0.01292 0.4125 5.95238
107 4JIQ FMN 0.02068 0.40992 5.95238
108 1RBL CAP 0.00882 0.42422 6.34921
109 1BWV CAP 0.01256 0.41131 6.34921
110 4MSG 2C6 0.008363 0.44034 6.45161
111 2B4G FMN 0.00259 0.45756 6.74603
112 4IGH ORO 0.01407 0.45038 6.74603
113 4IGH FMN 0.01407 0.45038 6.74603
114 4IGH 1EA 0.01407 0.45038 6.74603
115 5U61 7WG 0.01443 0.42895 6.74603
116 4N02 FNR 0.02866 0.40124 6.74603
117 2Y88 2ER 0.00007089 0.55038 6.96721
118 5A5W GUO 0.00002003 0.58497 7.11462
119 3KDN CAP 0.001568 0.49141 7.14286
120 1GVF PGH 0.0002601 0.47183 7.14286
121 1DL2 NAG NAG BMA 0.001303 0.44696 7.14286
122 2FJK 13P 0.003861 0.41684 7.14286
123 3BW2 FMN 0.000006713 0.41633 7.14286
124 1UZD CAP 0.007922 0.42488 7.46269
125 4OSP NAP 0.03574 0.40145 7.53968
126 4MRT COA 0.02592 0.40348 7.75862
127 1Q6O LG6 0.0003157 0.48572 7.87037
128 5IXJ THR 0.006055 0.45209 7.93651
129 1PS9 FMN 0.004464 0.43911 7.93651
130 1UZH CAP 0.0111 0.41753 8.19672
131 4UTW RFW 0.00001041 0.5581 8.29694
132 4UTU LRY 0.00001061 0.50322 8.29694
133 3OIX FMN 0.001242 0.46884 8.33333
134 1JQI FAD 0.04928 0.40148 8.33333
135 3QH2 3NM 0.005133 0.41118 8.59729
136 2Z6J FMN 0.00007272 0.5404 8.73016
137 2Z6I FMN 0.00001334 0.44498 8.73016
138 5UAO FAD 0.03132 0.4158 8.73016
139 3Q9O NAD 0.02237 0.4022 9.12698
140 3OVR 5SP 0.0004812 0.48771 9.21053
141 3UEC ALA ARG TPO LYS 0.01419 0.40709 9.58904
142 4CW5 FMN 0.003826 0.43692 9.92064
143 4JB1 FAD 0.02733 0.42553 10.7143
144 4JB1 NAP 0.02648 0.42553 10.7143
145 5SVV FMN 0.02025 0.40272 10.9489
146 3PXP MYR 0.01168 0.41099 11.5079
147 3NOJ PYR 0.01895 0.40868 11.7647
148 2O4N TPV 0.01835 0.41258 12.1212
149 1EIX BMQ 0.006976 0.42204 12.6531
150 2BP1 NDP 0.02367 0.41651 13.0952
151 2F6U CIT 0.00006364 0.51504 13.2479
152 3N9R TD3 0.001703 0.44246 20.6349
153 3C56 PH4 0.004423 0.43573 20.6349
154 5ODQ FAD 0.02668 0.42131 22.2222
155 5ODQ 9SB 0.01281 0.41912 22.2222
156 1KBJ FMN 0.003798 0.44754 23.4127
157 1KBI PYR 0.005333 0.44151 23.4127
158 1KBI FMN 0.03885 0.42188 23.4127
Pocket No.: 2; Query (leader) PDB : 2BTM; Ligand: PGA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2btm.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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