Receptor
PDB id Resolution Class Description Source Keywords
1IF2 2 Å EC: 5.3.1.1 X-RAY STRUCTURE OF LEISHMANIA MEXICANA TRIOSEPHOSPHATE ISOME COMPLEXED WITH IPP LEISHMANIA MEXICANA TIM BARREL TRANSITION STATE ANALOGUE ISOMERASE
Ref.: STRUCTURAL DETERMINANTS FOR LIGAND BINDING AND CATA TRIOSEPHOSPHATE ISOMERASE. EUR.J.BIOCHEM. V. 268 5189 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
129 A:600;
 Valid;
 none;
 submit data
169.073 C3 H8 N O5 P C(CP(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1QDS 2 Å EC: 5.3.1.1 SUPERSTABLE E65Q MUTANT OF LEISHMANIA MEXICANA TRIOSEPHOSPHA ISOMERASE (TIM) LEISHMANIA MEXICANA TIM LEISHMANIA STABILITY MUTAGENESIS PKA ISOMERASE
Ref.: THE IONIZATION OF A BURIED GLUTAMIC ACID IS THERMODYNAMICALLY LINKED TO THE STABILITY OF LEISHM MEXICANA TRIOSE PHOSPHATE ISOMERASE. EUR.J.BIOCHEM. V. 267 2516 2000
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 2VXN - PGA C2 H5 O6 P C(C(=O)O)O....
2 2Y62 - G3P C3 H9 O6 P C([C@H](CO....
3 1AMK Ki = 0.05 mM PGA C2 H5 O6 P C(C(=O)O)O....
4 2Y61 - G3P C3 H9 O6 P C([C@H](CO....
5 1QDS Ki = 0.048 mM PGA C2 H5 O6 P C(C(=O)O)O....
6 1N55 - PGA C2 H5 O6 P C(C(=O)O)O....
7 1IF2 - 129 C3 H8 N O5 P C(CP(=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: 129; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 129 1 1
2 FOM 0.566667 0.904762
Similar Ligands (3D)
Ligand no: 1; Ligand: 129; Similar ligands found: 259
No: Ligand Similarity coefficient
1 PGH 0.9925
2 13P 0.9898
3 G3P 0.9848
4 GP9 0.9790
5 G3H 0.9790
6 CYX 0.9762
7 LTL 0.9754
8 1GP 0.9655
9 SEP 0.9575
10 PSE 0.9562
11 3PG 0.9541
12 PGA 0.9532
13 HPV 0.9522
14 4LR 0.9449
15 GLU 0.9438
16 9GB 0.9429
17 SPV 0.9410
18 AT3 0.9403
19 X1S 0.9366
20 CCD 0.9328
21 IP8 0.9308
22 GPJ 0.9303
23 1SH 0.9296
24 PPR 0.9272
25 HG3 0.9271
26 CCE 0.9267
27 AKG 0.9267
28 PAH 0.9265
29 GLY GLY 0.9251
30 OKG 0.9243
31 GPF 0.9240
32 3PP 0.9238
33 1SA 0.9219
34 E4P 0.9213
35 PEP 0.9211
36 KMH 0.9206
37 OGA 0.9204
38 7BC 0.9203
39 SIN 0.9203
40 ONL 0.9202
41 MUC 0.9200
42 NM3 0.9199
43 RTK 0.9192
44 GLN 0.9167
45 LMR 0.9167
46 KVV 0.9165
47 4MV 0.9164
48 ACH 0.9162
49 MEQ 0.9154
50 FUM 0.9149
51 GVM 0.9143
52 DGL 0.9126
53 LLQ 0.9121
54 DS0 0.9108
55 GZ3 0.9107
56 2HG 0.9106
57 CHH 0.9100
58 PC 0.9099
59 DIR 0.9099
60 ZGL 0.9092
61 2IT 0.9092
62 ROR 0.9089
63 3S5 0.9084
64 URQ 0.9076
65 MLT 0.9074
66 7OD 0.9065
67 K6V 0.9060
68 HX2 0.9060
69 P22 0.9057
70 OSE 0.9056
71 ASN 0.9047
72 9J3 0.9046
73 HIS 0.9044
74 HBU 0.9043
75 LUQ 0.9039
76 ASP 0.9033
77 SD4 0.9020
78 98J 0.9017
79 QMP 0.9015
80 BHH 0.9011
81 TLA 0.9006
82 9ON 0.9003
83 PLU 0.8999
84 URO 0.8998
85 S2G 0.8998
86 LNO 0.8994
87 GUA 0.8992
88 3YP 0.8984
89 3LR 0.8981
90 AL0 0.8972
91 K6H 0.8971
92 9X6 0.8968
93 DQY 0.8966
94 MZT 0.8961
95 0V5 0.8960
96 OEG 0.8957
97 8K2 0.8956
98 LEU 0.8954
99 DGN 0.8950
100 CCU 0.8947
101 RNS 0.8947
102 3SL 0.8946
103 6JN 0.8945
104 TIH 0.8944
105 DZA 0.8939
106 2PG 0.8938
107 HSO 0.8938
108 OAA 0.8937
109 OPE 0.8931
110 PO6 0.8928
111 GWM 0.8927
112 LYS 0.8927
113 HL5 0.8912
114 1X4 0.8910
115 SHV 0.8909
116 FB2 0.8908
117 GGL 0.8907
118 LYN 0.8907
119 DLY 0.8905
120 49F 0.8904
121 HGA 0.8903
122 7C3 0.8897
123 ALA ALA 0.8895
124 UN1 0.8894
125 B85 0.8890
126 H95 0.8889
127 PEQ 0.8882
128 IXW 0.8878
129 3OL 0.8875
130 SHF 0.8874
131 AOS 0.8874
132 N6C 0.8865
133 ORN 0.8848
134 HPS 0.8847
135 KVP 0.8847
136 DHM 0.8846
137 ACA 0.8845
138 OOG 0.8843
139 PG0 0.8840
140 TSU 0.8839
141 R9M 0.8839
142 RUJ 0.8838
143 16D 0.8836
144 VKC 0.8835
145 URP 0.8833
146 FOC 0.8832
147 DAL DAL 0.8831
148 DER 0.8830
149 4HP 0.8828
150 O8Y 0.8827
151 SHO 0.8821
152 6NA 0.8821
153 2RH 0.8817
154 MHO 0.8816
155 DAS 0.8813
156 DAV 0.8813
157 HTX 0.8803
158 KDG 0.8800
159 0VT 0.8798
160 PMF 0.8796
161 MET 0.8796
162 DAR 0.8795
163 SYM 0.8789
164 152 0.8788
165 DE5 0.8787
166 HCI 0.8785
167 NLE 0.8783
168 TZL 0.8782
169 S8V 0.8774
170 PRA 0.8773
171 AMS 0.8771
172 DHI 0.8768
173 HHI 0.8768
174 NSB 0.8768
175 0L1 0.8767
176 B3U 0.8767
177 PSJ 0.8766
178 GLY ALA 0.8762
179 8EW 0.8761
180 GLO 0.8759
181 AG2 0.8757
182 3HG 0.8751
183 RNT 0.8750
184 A20 0.8750
185 ITN 0.8750
186 TEO 0.8749
187 8GL 0.8748
188 SAN 0.8747
189 AEG 0.8746
190 1DV 0.8744
191 J0Z 0.8742
192 2JJ 0.8738
193 CFI 0.8727
194 2CO 0.8727
195 SYC 0.8721
196 FBS 0.8720
197 2FT 0.8720
198 PHU 0.8717
199 EOU 0.8716
200 F9P 0.8715
201 MAH 0.8713
202 PAC 0.8711
203 4SX 0.8710
204 3QM 0.8709
205 TIU 0.8707
206 FBJ 0.8707
207 AAS 0.8704
208 KMT 0.8703
209 OCT 0.8697
210 FBM 0.8694
211 LLH 0.8694
212 7WG 0.8694
213 TAG 0.8694
214 5OY 0.8693
215 ISZ 0.8689
216 4J8 0.8687
217 UGC 0.8680
218 ENV 0.8675
219 5WZ 0.8673
220 ARG 0.8666
221 LFC 0.8663
222 BHO 0.8663
223 KPC 0.8658
224 7UC 0.8654
225 3BU 0.8653
226 URS 0.8649
227 QY9 0.8648
228 NFA 0.8648
229 SOR 0.8646
230 AHN 0.8644
231 TYL 0.8639
232 NF3 0.8638
233 54D 0.8638
234 FEH 0.8637
235 LPK 0.8622
236 TPA 0.8615
237 PPY 0.8611
238 XIZ 0.8607
239 HFA 0.8606
240 RBJ 0.8605
241 258 0.8601
242 I1E 0.8596
243 M4S 0.8593
244 J9N 0.8592
245 M45 0.8588
246 DPN 0.8588
247 B40 0.8581
248 RAT 0.8580
249 K34 0.8575
250 9YT 0.8575
251 Q07 0.8573
252 TCA 0.8570
253 MEV 0.8568
254 Z13 0.8565
255 650 0.8554
256 BNF 0.8552
257 NM2 0.8545
258 ZBT 0.8540
259 HF2 0.8513
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1QDS; Ligand: PGA; 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: 1qds.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1QDS; Ligand: PGA; 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: 1qds.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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