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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 14 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 10 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 (63)
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 6BVE - PGA C2 H5 O6 P C(C(=O)O)O....
62 4BI6 Kd = 113.3 uM PGA C2 H5 O6 P C(C(=O)O)O....
63 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 PAE 0.416667 0.806452
8 EFS 0.416667 0.741935
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 with APoc: 278
This union binding pocket(no: 1) in the query (biounit: 2btm.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 3AJ4 SEP None
2 1FL2 FAD 1.19048
3 2O07 SPD 1.19048
4 2O07 MTA 1.19048
5 2P2V CSF 1.19048
6 1F5V FMN 1.25
7 3G6N MET ALA SER 1.57068
8 2ZRU FMN 1.5873
9 2QCD U5P 1.5873
10 4HKP TKW 1.5873
11 4YKG FAD 1.5873
12 3MI2 PFU 1.5873
13 4HKP 16B 1.5873
14 5VJE GOS 1.5873
15 1RP0 AHZ 1.5873
16 1TDF FAD 1.5873
17 3PP0 03Q 1.5873
18 1X1Z BMP 1.98413
19 3B0P FMN 1.98413
20 2OO0 PLP 1.98413
21 1GPE FAD 1.98413
22 1GET FAD 1.98413
23 1GET NAP 1.98413
24 5FBN 5WF 1.98413
25 5HDJ FMN 1.98413
26 5U3B 7TD 1.98413
27 2UUU FAD 1.98413
28 2IHU TP9 1.98413
29 1JCM 137 1.98413
30 2IHT TPP 1.98413
31 1LOR BMP 2.19298
32 1U7Z PMT 2.21239
33 3MJY IJZ 2.38095
34 3KRU FMN 2.38095
35 3MJY FMN 2.38095
36 2HSA FMN 2.38095
37 3C3N FMN 2.38095
38 4WZH FMN 2.38095
39 2VDF OCT 2.38095
40 1AL8 FMN 2.38095
41 1AL8 DHP 2.38095
42 4QNW FMN 2.38095
43 2WTX VDO 2.38095
44 2WTX UDP 2.38095
45 1TB3 FMN 2.38095
46 2WW4 ADP 2.38095
47 1QMG DMV 2.38095
48 1UJP CIT 2.58303
49 1QAW TRP 2.7027
50 4EWN 0VR 2.77778
51 1DQX BMP 2.77778
52 4I9A NCN 2.77778
53 2Q3R FMN 2.77778
54 2Q8Z NUP 2.77778
55 2R14 TXD 2.77778
56 2R14 FMN 2.77778
57 1VYP FMN 2.77778
58 1VYP TNF 2.77778
59 2CNE DFJ 2.77778
60 1ZK7 FAD 2.77778
61 4A3U FMN 2.77778
62 2VHW NAI 2.77778
63 4PJT 2YQ 2.77778
64 1GZ4 ATP 2.77778
65 2HMT NAI 2.77778
66 6BHV DQV 2.95203
67 2GJN NIS 3.1746
68 2GJN FMN 3.1746
69 2RDT FMN 3.1746
70 2RDT 2RD 3.1746
71 5OCS FMN 3.1746
72 3ATY FMN 3.1746
73 3ITJ FAD 3.1746
74 1ZFJ IMP 3.1746
75 1V8B NAD 3.1746
76 2FLI DX5 3.18182
77 1M5W DXP 3.29218
78 1BKJ FMN 3.33333
79 5O3Q CMP 3.33333
80 4YC0 5OF 3.34728
81 5ZFJ 9BF 3.52423
82 1OX5 1PR 3.57143
83 3HF3 FMN 3.57143
84 3GAY P6T 3.57143
85 1Z41 FMN 3.57143
86 5GJO PLP 3.57143
87 6ER9 FAD 3.57143
88 6ER9 NAP 3.57143
89 1P4C FMN 3.57143
90 1F76 FMN 3.57143
91 1Z44 FMN 3.57143
92 6BFG FMN 3.57143
93 1LQA NDP 3.57143
94 3EWR APR 3.57143
95 1Z48 FMN 3.57143
96 1Q0S SAH 3.861
97 3ESS 18N 3.91304
98 2BLE 5GP 3.96825
99 1PVN MZP 3.96825
100 2NVA PL2 3.96825
101 2Q3O FMN 3.96825
102 6BKA FMN 3.96825
103 4ORM FMN 3.96825
104 4ORM 2V6 3.96825
105 4ORM ORO 3.96825
106 1TV5 FMN 3.96825
107 1N62 FAD 3.96825
108 4XP7 FNR 3.96825
109 2WET FAD 3.96825
110 2GOU FMN 3.96825
111 1FFU FAD 3.96825
112 1C3X 8IG 3.96825
113 1DBT U5P 4.1841
114 1D1Q 4NP 4.34783
115 4Z87 5GP 4.36508
116 2C6Q NDP 4.36508
117 2C6Q IMP 4.36508
118 1ME8 RVP 4.36508
119 1TUF AZ1 4.36508
120 1GVE NAP 4.36508
121 1DJN FMN 4.36508
122 4QYS PLR 4.36508
123 2C91 NAP 4.36508
124 4JEJ 1GP 4.5082
125 2PLK P3D 4.7619
126 3CTL S6P 4.7619
127 3UOY FAD 4.7619
128 3UOY NAP 4.7619
129 1HFE CYS 4.7619
130 5X8G S0N 4.7619
131 1T3Q FAD 4.7619
132 3W9Z FMN 4.7619
133 3CW9 01A 4.7619
134 2A92 NAI 4.7619
135 5B3A 0JO 4.7619
136 3EXS 5RP 4.97738
137 4BUY F37 5
138 4Z0G 5GP 5.15873
139 1OVD ORO 5.15873
140 1OVD FMN 5.15873
141 2AQJ TRP 5.15873
142 2OEM 1AE 5.15873
143 5OYA CAP 5.15873
144 4YRY FAD 5.15873
145 4JTA NAP 5.15873
146 1XHL NDP 5.15873
147 3N2S FMN 5.22088
148 3VKC FPQ 5.24476
149 4NAE 1GP 5.33333
150 3QMN COA 5.42636
151 1OFD FMN 5.55556
152 1OFD AKG 5.55556
153 1ICP FMN 5.55556
154 1QO8 FAD 5.55556
155 4TWP AXI 5.55556
156 4EO3 FMN 5.55556
157 5MZY 8EZ 5.55556
158 5GSN FAD 5.55556
159 2GKS ADP 5.55556
160 3H4L ANP 5.55556
161 5C5H 4YB 5.55556
162 4NZ6 DGL 5.55556
163 4J3L AJ5 5.71429
164 4Q4K FMN 5.95238
165 1IR1 CAP 5.95238
166 4AF0 IMP 5.95238
167 1IR2 CAP 5.95238
168 2VDH CAP 5.95238
169 2V63 CAP 5.95238
170 2V6A CAP 5.95238
171 2V68 CAP 5.95238
172 2V67 CAP 5.95238
173 3AXK NDP 5.95238
174 1WDD CAP 5.95238
175 4C3Y ANB 5.95238
176 4JIQ 1L5 5.95238
177 4JIQ FMN 5.95238
178 1GK8 CAP 5.95238
179 1QKQ MAN 6.33803
180 1RBL CAP 6.34921
181 6GVZ CHO 6.34921
182 1BWV CAP 6.34921
183 2NV2 GLN 6.37255
184 4MSG 2C6 6.45161
185 5MTE BB2 6.56934
186 5AHN IMP 6.74603
187 4IGH 1EA 6.74603
188 4IGH FMN 6.74603
189 4IGH ORO 6.74603
190 5U61 7WG 6.74603
191 3GGO NAI 6.74603
192 4N02 FNR 6.74603
193 2Y88 2ER 6.96721
194 5A5W GUO 7.11462
195 3BW2 FMN 7.14286
196 1GVF PGH 7.14286
197 1EP2 ORO 7.14286
198 1EP2 FMN 7.14286
199 1UUO FMN 7.14286
200 1UUO BRF 7.14286
201 1UUO ORO 7.14286
202 1DL2 NAG NAG BMA 7.14286
203 3KDN CAP 7.14286
204 3WQD PLP 999 7.14286
205 2FJK 13P 7.14286
206 5N9Z CAP 7.19424
207 5VM6 9EG 7.29927
208 1UZD CAP 7.46269
209 1GTE IUR 7.53968
210 1GTE FMN 7.53968
211 5T79 NDP 7.53968
212 4OSP NAP 7.53968
213 1FDJ 13P 7.53968
214 6BYF CIT 7.64706
215 4MRT COA 7.75862
216 1Q6O LG6 7.87037
217 5J5R 6G1 7.93651
218 5J5R IMP 7.93651
219 1PS9 FMN 7.93651
220 5ZYN FAD 7.93651
221 1UZH CAP 8.19672
222 4UTU LRY 8.29694
223 4UTW RFW 8.29694
224 3OIX FMN 8.33333
225 4A22 TD4 8.33333
226 6AM8 PLT 8.33333
227 2A2C NG1 8.33333
228 2A2C ADP 8.33333
229 1JQI FAD 8.33333
230 1CX9 NHP 8.58209
231 3QH2 3NM 8.59729
232 2Z6J FMN 8.73016
233 5TCI MLI 8.73016
234 2Z6I FMN 8.73016
235 5UAO FAD 8.73016
236 5J60 FAD 8.73016
237 5AHM IMP 8.73016
238 4TMC FMN 9.12698
239 4TMC HBA 9.12698
240 3Q9O NAD 9.12698
241 3OVR 5SP 9.21053
242 5GVH FMN 9.52381
243 6GAS FAD 9.52381
244 3NRZ FAD 9.52381
245 3UEC ALA ARG TPO LYS 9.58904
246 4CW5 FMN 9.92064
247 2DVZ GLU 10.3175
248 1OZH HE3 10.3175
249 1NJJ ORX 10.7143
250 4JB1 NAP 10.7143
251 4JB1 FAD 10.7143
252 5SVV FMN 10.9489
253 1SFF IK2 11.1111
254 1KY8 NAP 11.1111
255 4IXH IMP 11.5079
256 3PXP MYR 11.5079
257 3NOJ PYR 11.7647
258 2O4N TPV 12.1212
259 5NWD 9C8 12.2449
260 1OYB HBA 12.3016
261 1OYB FMN 12.3016
262 6DVH FMN 12.3016
263 1EIX BMQ 12.6531
264 2BP1 NDP 13.0952
265 2F6U CIT 13.2479
266 5XFV FMN 14.6825
267 4Z3X MTE 15.4762
268 4Z3X 4KX 15.4762
269 4L2I FAD 15.873
270 1LBF 137 18.6235
271 3C56 PH4 20.6349
272 3N9R TD3 20.6349
273 5X2N ALA 20.6349
274 5ODQ FAD 22.2222
275 5ODQ 9SB 22.2222
276 1KBJ FMN 23.4127
277 1KBI FMN 23.4127
278 1KBI PYR 23.4127
Pocket No.: 2; Query (leader) PDB : 2BTM; Ligand: PGA; Similar sites found with APoc: 41
This union binding pocket(no: 2) in the query (biounit: 2btm.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 2UUU PL3 1.98413
2 1F8G NAD 1.98413
3 1UPA TPP 1.98413
4 6ARJ BW4 2.38095
5 6ARJ SAH 2.38095
6 3T7V SAM 2.38095
7 1JG3 ADN 2.97872
8 3E5P PPI 3.57143
9 1T9D FAD 3.57143
10 5WKC FAD 3.57143
11 3WOL VAL TYR 3.57143
12 2WOX NDP 3.96825
13 1FIW PBZ 3.96825
14 6GIU L69 3.96825
15 4AP3 FAD 4.36508
16 4AP3 NAP 4.36508
17 6G28 AR6 4.7619
18 2HQM FAD 4.7619
19 4MIB 28M 5.15873
20 2AQJ FAD 5.15873
21 2DPM SAM 5.15873
22 4P5E N6P 5.26316
23 6CI9 NAP 5.55556
24 1GY8 NAD 5.95238
25 2Q1W NAD 5.95238
26 4N8I COA 6.74603
27 3T6E MQ9 7.53968
28 6CUZ FEV 7.93651
29 5K0A FAD 7.93651
30 6AMI TRP 8.33333
31 3CIP ATP 8.59375
32 5OOH 9ZZ 10.1942
33 5OOH NAP 10.1942
34 3A5Y KAA 10.7143
35 2J9D ADP 10.9244
36 4ZSY RW2 11.5079
37 1J0D 5PA 11.5079
38 2F5Z FAD 15.4762
39 4C5N ACP 17.0635
40 1WAP TRP 18.6667
41 3TTC ADP 19.4444
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