Receptor
PDB id Resolution Class Description Source Keywords
2X1R 1.98 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:1251;
B:1251;
B:1252;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
X1R A:1252;
B:1253;
Valid;
Valid;
none;
none;
submit data
180.222 C6 H12 O4 S CCCS(...
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: X1R; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 X1R 1 1
2 ASF 0.65625 0.947368
3 X1S 0.433333 0.651163
Similar Ligands (3D)
Ligand no: 1; Ligand: X1R; Similar ligands found: 296
No: Ligand Similarity coefficient
1 NF3 0.9513
2 9J3 0.9365
3 GLU 0.9321
4 MEV 0.9310
5 2D8 0.9239
6 7UC 0.9185
7 BHU 0.9165
8 1CO 0.9164
9 AKG 0.9157
10 DLT 0.9153
11 ONL 0.9152
12 GLN 0.9140
13 CUW 0.9135
14 1H1 0.9109
15 2FT 0.9099
16 SSB 0.9074
17 8GL 0.9073
18 2HG 0.9071
19 C5A 0.9060
20 N6C 0.9059
21 DGL 0.9059
22 DGN 0.9059
23 NIG 0.9058
24 Q9Z 0.9058
25 1N5 0.9052
26 AE3 0.9050
27 XUL 0.9034
28 SHV 0.9030
29 DZA 0.9017
30 S2G 0.9015
31 MHN 0.9013
32 ACA 0.9013
33 SOR 0.9006
34 PJL 0.9002
35 KQY 0.8999
36 64Z 0.8998
37 OGA 0.8994
38 MAH 0.8989
39 GPE 0.8988
40 AG2 0.8985
41 HC4 0.8979
42 OCA 0.8977
43 GLY GLY GLY 0.8973
44 SPD 0.8971
45 HPN 0.8969
46 LY0 0.8964
47 ENW 0.8963
48 I38 0.8961
49 MTL 0.8954
50 011 0.8948
51 NLG 0.8941
52 NWH 0.8941
53 650 0.8934
54 OHJ 0.8933
55 7OD 0.8931
56 LYS 0.8930
57 G3P 0.8929
58 2IT 0.8929
59 GLY GLY 0.8926
60 RES 0.8923
61 GRQ 0.8921
62 OC9 0.8920
63 HQJ 0.8920
64 HIS 0.8919
65 2EH 0.8914
66 DPJ 0.8907
67 HIC 0.8900
68 16D 0.8899
69 XYH 0.8897
70 DER 0.8896
71 KDG 0.8892
72 OKG 0.8891
73 OCT 0.8890
74 DIA 0.8890
75 1GP 0.8889
76 DPF 0.8878
77 C26 0.8878
78 IXW 0.8878
79 GLO 0.8878
80 SSC 0.8875
81 TEG 0.8870
82 9ON 0.8870
83 DE5 0.8868
84 GOJ 0.8867
85 NSD 0.8867
86 DI6 0.8866
87 NMH 0.8865
88 ICT 0.8865
89 492 0.8862
90 DHI 0.8862
91 PGA 0.8861
92 7BC 0.8855
93 L5V 0.8855
94 R20 0.8854
95 DLY 0.8853
96 PEP 0.8853
97 4TB 0.8850
98 3HG 0.8847
99 EKN 0.8845
100 LUQ 0.8841
101 3PG 0.8841
102 M44 0.8840
103 M75 0.8837
104 LTL 0.8837
105 9SE 0.8833
106 CXP 0.8833
107 463 0.8831
108 HCA 0.8824
109 6XA 0.8823
110 TYL 0.8823
111 FLC 0.8818
112 E79 0.8818
113 P4B 0.8813
114 6TZ 0.8812
115 HMS 0.8812
116 AQK 0.8811
117 P81 0.8811
118 2BX 0.8811
119 AL0 0.8810
120 PO6 0.8809
121 AHN 0.8808
122 HGA 0.8808
123 2J3 0.8807
124 VPR 0.8803
125 C82 0.8802
126 ANN 0.8802
127 AVI 0.8800
128 MEQ 0.8798
129 DXP 0.8797
130 MSR 0.8797
131 152 0.8795
132 3MB 0.8794
133 CS2 0.8793
134 GVA 0.8790
135 P23 0.8785
136 MUC 0.8785
137 CIT 0.8782
138 P80 0.8780
139 AMH 0.8780
140 HL4 0.8778
141 ARG 0.8777
142 FOM 0.8776
143 RA7 0.8776
144 TYE 0.8776
145 XLS 0.8775
146 5RP 0.8770
147 NLQ 0.8770
148 NFQ 0.8769
149 13P 0.8768
150 8SZ 0.8768
151 0CG 0.8765
152 41K 0.8764
153 HSO 0.8764
154 TAG 0.8763
155 BHL 0.8762
156 EOU 0.8761
157 5XB 0.8761
158 FUD 0.8760
159 GLY LEU 0.8760
160 5XA 0.8759
161 GCO 0.8758
162 S0W 0.8756
163 KNA 0.8756
164 3LR 0.8754
165 HJ7 0.8753
166 MHO 0.8753
167 7O4 0.8751
168 3PP 0.8749
169 069 0.8748
170 SME 0.8746
171 AH8 0.8744
172 GGG 0.8740
173 HCI 0.8739
174 UN1 0.8738
175 0L1 0.8738
176 RNO 0.8737
177 E4P 0.8733
178 A5P 0.8732
179 HL5 0.8728
180 HOC 0.8727
181 3YP 0.8727
182 M5B 0.8727
183 PG0 0.8726
184 B09 0.8725
185 0NX 0.8723
186 R1P 0.8720
187 DIR 0.8719
188 GP9 0.8719
189 PCS 0.8719
190 TRC 0.8717
191 GGL 0.8716
192 TYR 0.8713
193 SOL 0.8713
194 2AL 0.8712
195 DII 0.8711
196 4TP 0.8711
197 HPL 0.8710
198 HDL 0.8710
199 2F6 0.8708
200 TX4 0.8707
201 LX1 0.8707
202 7QD 0.8706
203 NNH 0.8705
204 PPR 0.8700
205 P22 0.8700
206 G3H 0.8699
207 9YT 0.8698
208 GLR 0.8696
209 TIH 0.8694
210 5LA 0.8693
211 7C3 0.8692
212 MLZ 0.8692
213 CPZ 0.8691
214 A5E 0.8689
215 LYN 0.8688
216 BPW 0.8688
217 0F9 0.8686
218 ONR 0.8685
219 OW4 0.8685
220 DX5 0.8685
221 HPP 0.8685
222 LLH 0.8683
223 CLT 0.8682
224 LXP 0.8681
225 AHC 0.8680
226 5SP 0.8677
227 DEZ 0.8676
228 IVL 0.8674
229 SNO 0.8671
230 A09 0.8670
231 AEG 0.8668
232 OOG 0.8668
233 36Y 0.8666
234 PH3 0.8665
235 AES 0.8661
236 PSJ 0.8661
237 DXG 0.8660
238 PPT 0.8659
239 3H2 0.8657
240 PGH 0.8657
241 YIE 0.8655
242 A7N 0.8649
243 YPN 0.8648
244 DHM 0.8645
245 OVM 0.8645
246 58X 0.8644
247 DKA 0.8642
248 SDD 0.8634
249 N9J 0.8633
250 11C 0.8632
251 PFF 0.8630
252 FM4 0.8627
253 D3G 0.8626
254 DTY 0.8626
255 2QC 0.8625
256 YZM 0.8622
257 DVQ 0.8620
258 7MW 0.8619
259 E1P 0.8619
260 3HB 0.8618
261 SPV 0.8618
262 3AL 0.8616
263 ALE 0.8613
264 RD4 0.8610
265 IWT 0.8610
266 KPC 0.8609
267 OVP 0.8608
268 6SD 0.8605
269 MZT 0.8603
270 F4K 0.8602
271 6KT 0.8600
272 CCE 0.8596
273 PD2 0.8596
274 VNL 0.8595
275 DA4 0.8594
276 RUJ 0.8592
277 R5P 0.8587
278 SKM 0.8585
279 G14 0.8585
280 D10 0.8585
281 1X4 0.8583
282 IP8 0.8578
283 I3E 0.8577
284 4BY 0.8577
285 PMV 0.8576
286 XRG 0.8573
287 9GB 0.8572
288 ODK 0.8565
289 LPK 0.8563
290 OMD 0.8562
291 HX4 0.8561
292 B40 0.8557
293 PML 0.8552
294 GGB 0.8548
295 3ZB 0.8548
296 3BZ 0.8539
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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