Receptor
PDB id Resolution Class Description Source Keywords
2X1S 1.93 Å EC: 5.3.1.1 CRYSTALLOGRAPHIC BINDING STUDIES WITH AN ENGINEERED MONOMERI OF TRIOSEPHOSPHATE ISOMERASE TRYPANOSOMA BRUCEI BRUCEI GLUCONEOGENESIS LIPID SYNTHESIS FATTY ACID BIOSYNTHESIS TBARREL PEROXISOME GLYCOLYSIS ISOMERASE GLYCOSOME
Ref.: CRYSTALLOGRAPHIC BINDING STUDIES WITH AN ENGINEERED MONOMERIC VARIANT OF TRIOSEPHOSPHATE ISOMERASE ACTA CRYSTALLOGR.,SECT.D V. 66 934 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:1252;
B:1251;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
X1S A:1251;
B:1252;
Valid;
Valid;
none;
none;
submit data
154.142 C3 H6 O5 S C(CS(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1TRD 2.5 Å EC: 5.3.1.1 THE INFLUENCE OF CRYSTAL PACKING ON CRYSTALLOGRAPHIC BINDING A NEW CRYSTAL FORM OF TRYPANOSOMAL TIM TRYPANOSOMA BRUCEI BRUCEI INTRAMOLECULAR OXIDOREDUCTASE
Ref.: STRUCTURES OF THE "OPEN" AND "CLOSED" STATE OF TRYP TRIOSEPHOSPHATE ISOMERASE, AS OBSERVED IN A NEW CRY FORM: IMPLICATIONS FOR THE REACTION MECHANISM. PROTEINS V. 16 311 1993
Members (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 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....
70% Homology Family (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 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 1SUX - BTS C10 H11 N O3 S3 c1ccc2c(c1....
23 2VXN - PGA C2 H5 O6 P C(C(=O)O)O....
24 2Y62 - G3P C3 H9 O6 P C([C@H](CO....
25 1AMK Ki = 0.05 mM PGA C2 H5 O6 P C(C(=O)O)O....
26 2Y61 - G3P C3 H9 O6 P C([C@H](CO....
27 1QDS Ki = 0.048 mM PGA C2 H5 O6 P C(C(=O)O)O....
28 1N55 - PGA C2 H5 O6 P C(C(=O)O)O....
29 1IF2 - 129 C3 H8 N O5 P C(CP(=O)(O....
50% Homology Family (68)
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 6UP5 - PGA C2 H5 O6 P C(C(=O)O)O....
23 6UPF - PGA C2 H5 O6 P C(C(=O)O)O....
24 1NF0 - 13P C3 H7 O6 P C(C(=O)COP....
25 7TIM - PGH C2 H6 N O6 P C(C(=O)NO)....
26 2YPI Ki = 15 uM PGA C2 H5 O6 P C(C(=O)O)O....
27 1NEY - 13P C3 H7 O6 P C(C(=O)COP....
28 2BTM - PGA C2 H5 O6 P C(C(=O)O)O....
29 5EYW - PGA C2 H5 O6 P C(C(=O)O)O....
30 6NEE - PGH C2 H6 N O6 P C(C(=O)NO)....
31 4YMZ - 13P C3 H7 O6 P C(C(=O)COP....
32 3UWV - 2PG C3 H7 O7 P C([C@H](C(....
33 3UWW - 3PG C3 H7 O7 P C([C@H](C(....
34 3UWZ - G2H C3 H9 O6 P C(C(CO)OP(....
35 3M9Y - CIT C6 H8 O7 C(C(=O)O)C....
36 3UWU - G3P C3 H9 O6 P C([C@H](CO....
37 1LYX Ki = 0.029 mM PGA C2 H5 O6 P C(C(=O)O)O....
38 1O5X - 3PY C3 H4 O4 C(C(=O)C(=....
39 2VFH - 3PG C3 H7 O7 P C([C@H](C(....
40 1M7O - 3PG C3 H7 O7 P C([C@H](C(....
41 2VFE - 3PG C3 H7 O7 P C([C@H](C(....
42 2VFI Ki = 1.9 mM 3PG C3 H7 O7 P C([C@H](C(....
43 1M7P - G3H C3 H7 O6 P C([C@H](C=....
44 3PVF - PGA C2 H5 O6 P C(C(=O)O)O....
45 2VFG - 3PG C3 H7 O7 P C([C@H](C(....
46 3TAO Kd = 7.28 uM PGH C2 H6 N O6 P C(C(=O)NO)....
47 1SUX - BTS C10 H11 N O3 S3 c1ccc2c(c1....
48 1TPW Ki = 0.5 mM PGH C2 H6 N O6 P C(C(=O)NO)....
49 1SW3 - PGA C2 H5 O6 P C(C(=O)O)O....
50 1TPB - PGH C2 H6 N O6 P C(C(=O)NO)....
51 1SW0 - PGA C2 H5 O6 P C(C(=O)O)O....
52 1TPH - PGH C2 H6 N O6 P C(C(=O)NO)....
53 1TPU - PGH C2 H6 N O6 P C(C(=O)NO)....
54 1TPV - PGH C2 H6 N O6 P C(C(=O)NO)....
55 1SW7 - PGA C2 H5 O6 P C(C(=O)O)O....
56 1TPC - PGH C2 H6 N O6 P C(C(=O)NO)....
57 2VXN - PGA C2 H5 O6 P C(C(=O)O)O....
58 2Y62 - G3P C3 H9 O6 P C([C@H](CO....
59 1AMK Ki = 0.05 mM PGA C2 H5 O6 P C(C(=O)O)O....
60 2Y61 - G3P C3 H9 O6 P C([C@H](CO....
61 1QDS Ki = 0.048 mM PGA C2 H5 O6 P C(C(=O)O)O....
62 1N55 - PGA C2 H5 O6 P C(C(=O)O)O....
63 1IF2 - 129 C3 H8 N O5 P C(CP(=O)(O....
64 6OOI - PGA C2 H5 O6 P C(C(=O)O)O....
65 6BVE - PGA C2 H5 O6 P C(C(=O)O)O....
66 4BI6 Kd = 113.3 uM PGA C2 H5 O6 P C(C(=O)O)O....
67 4BI7 Kd = 26.4 uM PGA C2 H5 O6 P C(C(=O)O)O....
68 6OOG - PGA C2 H5 O6 P C(C(=O)O)O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: X1S; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 X1S 1 1
2 SAT 0.5 0.864865
3 COM 0.454545 0.810811
4 X1R 0.433333 0.651163
5 8X3 0.409091 0.820513
6 3SL 0.407407 0.846154
Similar Ligands (3D)
Ligand no: 1; Ligand: X1S; Similar ligands found: 327
No: Ligand Similarity coefficient
1 PGA 0.9990
2 1GP 0.9987
3 3PP 0.9904
4 G3P 0.9830
5 PAE 0.9671
6 G3H 0.9663
7 A20 0.9655
8 SPV 0.9640
9 13P 0.9632
10 PPR 0.9624
11 R67 0.9623
12 PGH 0.9620
13 HX2 0.9604
14 LTL 0.9600
15 PEP 0.9600
16 PSE 0.9582
17 GZ3 0.9576
18 FUM 0.9570
19 DQY 0.9559
20 OPE 0.9556
21 4MV 0.9546
22 CYX 0.9530
23 SIN 0.9525
24 1SH 0.9513
25 PAH 0.9510
26 GP9 0.9496
27 SHF 0.9477
28 KVV 0.9452
29 MAE 0.9450
30 S0H 0.9426
31 PLU 0.9406
32 CP 0.9400
33 NMG 0.9395
34 0V5 0.9385
35 H95 0.9381
36 CCE 0.9371
37 LMR 0.9368
38 129 0.9366
39 ASN 0.9357
40 TAR 0.9353
41 ACH 0.9353
42 1SA 0.9340
43 LEU 0.9330
44 OKG 0.9310
45 OAA 0.9306
46 COI 0.9291
47 PEQ 0.9288
48 8K2 0.9273
49 MLT 0.9261
50 ASP 0.9260
51 4LR 0.9254
52 9X6 0.9252
53 S2G 0.9239
54 152 0.9234
55 GUA 0.9230
56 TLA 0.9225
57 2RH 0.9218
58 GLU 0.9218
59 PMB 0.9211
60 PCT 0.9210
61 9ON 0.9210
62 ICF 0.9208
63 SRT 0.9208
64 TB6 0.9208
65 NM3 0.9207
66 GPF 0.9206
67 OEG 0.9204
68 7VD 0.9202
69 PPV 0.9196
70 URQ 0.9194
71 HPS 0.9188
72 KVP 0.9187
73 HYP 0.9185
74 IP8 0.9181
75 DGN 0.9181
76 2HG 0.9181
77 QMP 0.9171
78 LLQ 0.9170
79 HDA 0.9170
80 GLY GLY 0.9168
81 GLN 0.9168
82 PIS 0.9164
83 FB2 0.9163
84 1DQ 0.9162
85 3LR 0.9158
86 CCD 0.9148
87 TEO 0.9145
88 IOM 0.9143
89 CHH 0.9137
90 AL0 0.9134
91 40E 0.9133
92 UY7 0.9132
93 ONL 0.9130
94 0VT 0.9128
95 6NA 0.9128
96 7A8 0.9127
97 3PG 0.9126
98 DAS 0.9122
99 SHO 0.9120
100 KMH 0.9120
101 3S5 0.9112
102 AKG 0.9111
103 GPJ 0.9107
104 EHM 0.9104
105 OK7 0.9100
106 SEP 0.9099
107 HPV 0.9097
108 VKC 0.9096
109 PRO 0.9095
110 DAV 0.9095
111 CMS 0.9090
112 2FT 0.9084
113 NM2 0.9082
114 2IT 0.9082
115 GGL 0.9082
116 CHT 0.9079
117 URP 0.9078
118 98J 0.9077
119 ZGL 0.9075
120 2PN 0.9069
121 2AS 0.9066
122 MEQ 0.9065
123 IZC 0.9064
124 DYA 0.9062
125 ODV 0.9058
126 SPA 0.9055
127 PG3 0.9046
128 POA 0.9039
129 SSN 0.9038
130 HCS 0.9031
131 ABU 0.9030
132 DIR 0.9028
133 HSO 0.9024
134 THE 0.9023
135 CRN 0.9020
136 UYA 0.9020
137 6PC 0.9013
138 2HE 0.9012
139 AHB 0.9008
140 LEA 0.9006
141 HG3 0.9006
142 UGC 0.9002
143 NXA 0.8990
144 HGA 0.8989
145 7N0 0.8986
146 TSU 0.8983
147 JYD 0.8979
148 1DV 0.8979
149 SAN 0.8978
150 HTX 0.8976
151 B85 0.8976
152 MPD 0.8972
153 AT3 0.8970
154 DS0 0.8967
155 DGL 0.8964
156 ITN 0.8963
157 FSG 0.8955
158 HL5 0.8953
159 FBS 0.8952
160 K34 0.8948
161 2CO 0.8946
162 SS2 0.8941
163 OGA 0.8937
164 BEZ 0.8936
165 BEN 0.8935
166 TAU 0.8933
167 NCA 0.8933
168 69O 0.8933
169 FBW 0.8929
170 NIO 0.8926
171 PRS 0.8920
172 EOU 0.8919
173 SD4 0.8916
174 DE5 0.8913
175 7WG 0.8911
176 PC 0.8911
177 HZP 0.8911
178 4J8 0.8909
179 9J3 0.8909
180 P7I 0.8907
181 49F 0.8905
182 TIU 0.8904
183 IHG 0.8902
184 BAM 0.8901
185 PHU 0.8898
186 XRG 0.8898
187 DAL DAL 0.8891
188 7BC 0.8888
189 MSL 0.8886
190 1DU 0.8885
191 HSE 0.8881
192 NPO 0.8880
193 9X7 0.8880
194 MZT 0.8877
195 A8C 0.8877
196 FEH 0.8871
197 NLP 0.8871
198 XCZ 0.8870
199 273 0.8869
200 PHB 0.8868
201 XLS 0.8866
202 MDN 0.8865
203 16D 0.8865
204 AAS 0.8865
205 AMS 0.8865
206 XUL 0.8861
207 YCP 0.8858
208 PAC 0.8857
209 UNU 0.8856
210 A09 0.8854
211 RSO 0.8854
212 FCR 0.8852
213 CFI 0.8852
214 51R 0.8848
215 M4T 0.8847
216 XYL 0.8845
217 ETM 0.8844
218 JZ5 0.8843
219 QY9 0.8835
220 BHO 0.8835
221 HIS 0.8832
222 URS 0.8832
223 PAB 0.8828
224 HIO 0.8828
225 FQI 0.8828
226 BHH 0.8827
227 NLE 0.8826
228 QSC 0.8826
229 RTK 0.8824
230 RB5 0.8823
231 MET 0.8818
232 HHI 0.8817
233 RUJ 0.8817
234 M6W 0.8815
235 FOC 0.8814
236 URO 0.8809
237 ISZ 0.8805
238 PBC 0.8805
239 ORN 0.8804
240 MUC 0.8803
241 M3H 0.8799
242 SS1 0.8798
243 GJZ 0.8796
244 M58 0.8796
245 GLY ALA 0.8795
246 DHI 0.8793
247 9SB 0.8792
248 I1E 0.8786
249 2PG 0.8781
250 RHU 0.8776
251 TPA 0.8775
252 TIH 0.8774
253 NTN 0.8771
254 ZBT 0.8769
255 HSM 0.8766
256 LYN 0.8763
257 NIZ 0.8762
258 5FX 0.8761
259 BNS 0.8758
260 3HG 0.8758
261 1KA 0.8757
262 SMN 0.8754
263 2EH 0.8750
264 BUB 0.8750
265 FBJ 0.8745
266 9YL 0.8743
267 AG2 0.8742
268 FBM 0.8741
269 PZI 0.8740
270 SMV 0.8739
271 NF3 0.8738
272 HE2 0.8738
273 PIY 0.8735
274 0OC 0.8733
275 DHM 0.8733
276 C21 0.8733
277 EFS 0.8730
278 9RW 0.8727
279 3YP 0.8724
280 TZL 0.8722
281 LYS 0.8718
282 MED 0.8717
283 FK8 0.8711
284 PIM 0.8710
285 MPH 0.8706
286 XBT 0.8700
287 1Y6 0.8698
288 K6H 0.8695
289 J9N 0.8691
290 GRO 0.8691
291 NVA 0.8689
292 14J 0.8686
293 LNO 0.8684
294 BTL 0.8683
295 G2H 0.8675
296 1CO 0.8675
297 NCT 0.8674
298 FAN 0.8668
299 4FH 0.8665
300 HBD 0.8664
301 173 0.8653
302 MSE 0.8652
303 F9P 0.8649
304 Q02 0.8641
305 VX 0.8641
306 X0V 0.8630
307 EKZ 0.8630
308 4P5 0.8628
309 RMN 0.8627
310 CXF 0.8623
311 4SX 0.8614
312 3OC 0.8614
313 MEV 0.8611
314 SGL 0.8608
315 AC0 0.8607
316 PMF 0.8606
317 1P3 0.8603
318 XPO 0.8595
319 HYA 0.8581
320 41K 0.8580
321 MXN 0.8580
322 3AB 0.8579
323 HDH 0.8567
324 4ZA 0.8552
325 RBL 0.8543
326 DHS 0.8537
327 K5W 0.8521
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1TRD; Ligand: PGH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1trd.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1TRD; Ligand: PGH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1trd.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1TRD; Ligand: PGH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1trd.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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