Receptor
PDB id Resolution Class Description Source Keywords
3UWZ 2.5 Å EC: 5.3.1.1 CRYSTAL STRUCTURE OF STAPHYLOCOCCUS AUREUS TRIOSEPHOSPHATE I COMPLEXED WITH GLYCEROL-2-PHOSPHATE STAPHYLOCOCCUS AUREUS TIM BARREL ISOMERASE CYTOSOL
Ref.: CRYSTAL STRUCTURES OF TRIOSEPHOSPHATE ISOMERASE FRO METHICILLIN RESISTANT STAPHYLOCOCCUS AUREUS MRSA252 STRUCTURAL INSIGHTS INTO NOVEL MODES OF LIGAND BIND UNIQUE CONFORMATIONS OF CATALYTIC LOOP BIOCHIMIE V. 94 2532 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
G2H A:254;
B:254;
Valid;
Valid;
none;
none;
submit data
172.074 C3 H9 O6 P C(C(C...
PO4 B:255;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3UWV 2.07 Å EC: 5.3.1.1 CRYSTAL STRUCTURE OF STAPHYLOCOCCUS AUREUS TRIOSEPHOSPHATE I COMPLEXED WITH 2-PHOSPHOGLYCERIC ACID STAPHYLOCOCCUS AUREUS TIM BARREL ISOMERASE
Ref.: CRYSTAL STRUCTURES OF TRIOSEPHOSPHATE ISOMERASE FRO METHICILLIN RESISTANT STAPHYLOCOCCUS AUREUS MRSA252 STRUCTURAL INSIGHTS INTO NOVEL MODES OF LIGAND BIND UNIQUE CONFORMATIONS OF CATALYTIC LOOP BIOCHIMIE V. 94 2532 2012
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 3UWV - 2PG C3 H7 O7 P C([C@H](C(....
2 3UWW - 3PG C3 H7 O7 P C([C@H](C(....
3 3UWZ - G2H C3 H9 O6 P C(C(CO)OP(....
4 3M9Y - CIT C6 H8 O7 C(C(=O)O)C....
5 3UWU - G3P C3 H9 O6 P C([C@H](CO....
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 (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: G2H; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 G2H 1 1
2 2PG 0.481481 0.882353
3 PEZ 0.4 0.694444
Similar Ligands (3D)
Ligand no: 1; Ligand: G2H; Similar ligands found: 367
No: Ligand Similarity coefficient
1 LLQ 0.9559
2 PPV 0.9450
3 13P 0.9448
4 PEP 0.9440
5 O7U 0.9432
6 XSP 0.9417
7 PGA 0.9411
8 G3H 0.9397
9 0V5 0.9380
10 3SL 0.9358
11 3PG 0.9340
12 SEP 0.9340
13 POP 0.9331
14 GP9 0.9315
15 AUD 0.9315
16 SPV 0.9297
17 1DV 0.9290
18 2PN 0.9277
19 PAH 0.9271
20 PMB 0.9269
21 FB2 0.9253
22 TB6 0.9249
23 GLY CYS 0.9236
24 PIS 0.9235
25 A13 0.9223
26 XCZ 0.9212
27 S0H 0.9202
28 MJ2 0.9195
29 G3P 0.9191
30 ODV 0.9186
31 7VD 0.9179
32 FBW 0.9178
33 1GP 0.9166
34 PPR 0.9162
35 PEQ 0.9161
36 QMP 0.9157
37 DS0 0.9155
38 51R 0.9152
39 PAE 0.9149
40 GZ3 0.9144
41 MDN 0.9144
42 HIO 0.9134
43 1DQ 0.9132
44 HDA 0.9129
45 P22 0.9126
46 R67 0.9124
47 PMF 0.9119
48 2DR 0.9109
49 MPD 0.9107
50 DCL 0.9107
51 ORO 0.9107
52 ASP 0.9101
53 6JN 0.9095
54 BNS 0.9091
55 PZI 0.9088
56 COI 0.9083
57 SAT 0.9079
58 UY7 0.9078
59 PSE 0.9078
60 IHG 0.9076
61 CP 0.9076
62 PCT 0.9069
63 TLA 0.9069
64 ITN 0.9067
65 GAB 0.9067
66 AGK 0.9063
67 D1X 0.9058
68 CRN 0.9054
69 3HB 0.9051
70 GLU 0.9051
71 4HM 0.9049
72 II6 0.9048
73 DCO 0.9047
74 6PC 0.9046
75 3NT 0.9040
76 2RH 0.9039
77 FB1 0.9038
78 MLE 0.9037
79 I2M 0.9036
80 CIZ 0.9033
81 SC2 0.9028
82 OVV 0.9025
83 SAL 0.9023
84 BE2 0.9022
85 HX2 0.9021
86 DBX 0.9020
87 LEU 0.9019
88 GG6 0.9016
89 DAS 0.9016
90 PGH 0.9015
91 NMJ 0.9014
92 OXC 0.9014
93 TAR 0.9011
94 A09 0.9010
95 AHR 0.9010
96 FPK 0.9009
97 PAC 0.9002
98 ASN 0.9001
99 RB5 0.8999
100 3AB 0.8995
101 GLN 0.8995
102 OSE 0.8995
103 IP0 0.8994
104 3MV 0.8987
105 IPZ 0.8984
106 OPE 0.8982
107 OEM 0.8982
108 FBU 0.8980
109 1P3 0.8980
110 XYL 0.8979
111 RB0 0.8979
112 BHO 0.8978
113 MWP 0.8977
114 LMR 0.8975
115 HY3 0.8972
116 SF9 0.8971
117 FCN 0.8970
118 AL0 0.8970
119 XLS 0.8969
120 EDR 0.8967
121 QY9 0.8966
122 TZL 0.8965
123 NXA 0.8964
124 OAA 0.8964
125 7WG 0.8963
126 6M4 0.8963
127 HPA 0.8959
128 BEZ 0.8959
129 DOR 0.8959
130 8K2 0.8955
131 PCA 0.8955
132 GAG 0.8953
133 53C 0.8953
134 NIZ 0.8949
135 BEN 0.8948
136 9J3 0.8947
137 NIO 0.8947
138 KOJ 0.8946
139 ADE 0.8946
140 CFI 0.8946
141 3OC 0.8946
142 RSO 0.8945
143 GUN 0.8944
144 IFM 0.8942
145 NCA 0.8941
146 34D 0.8941
147 60P 0.8941
148 SS2 0.8939
149 MLT 0.8939
150 98J 0.8938
151 BAM 0.8937
152 JYD 0.8937
153 URQ 0.8937
154 7N0 0.8935
155 2EH 0.8934
156 PBC 0.8934
157 PZA 0.8932
158 ES6 0.8931
159 2AL 0.8929
160 1SA 0.8927
161 FBV 0.8924
162 5AC 0.8921
163 3U4 0.8920
164 HL5 0.8918
165 40E 0.8917
166 6OT 0.8916
167 AN0 0.8915
168 GJZ 0.8915
169 BTE 0.8912
170 NBZ 0.8912
171 OK7 0.8911
172 MEV 0.8910
173 DTL 0.8907
174 ICF 0.8906
175 CMS 0.8906
176 NFQ 0.8905
177 IOM 0.8905
178 6LW 0.8904
179 261 0.8902
180 7HP 0.8902
181 8OZ 0.8899
182 UNU 0.8899
183 AKG 0.8898
184 EKZ 0.8897
185 4CS 0.8897
186 JKE 0.8892
187 N8P 0.8892
188 GLY ALA 0.8891
189 VNJ 0.8891
190 ZBT 0.8888
191 2A7 0.8887
192 IFP 0.8881
193 ISZ 0.8879
194 SIN 0.8878
195 ROR 0.8875
196 DMV 0.8874
197 RMN 0.8872
198 UGC 0.8868
199 AW5 0.8866
200 K5W 0.8861
201 OXQ 0.8859
202 SYM 0.8859
203 RBL 0.8857
204 3SK 0.8856
205 LTL 0.8854
206 KYD 0.8854
207 FP1 0.8851
208 PRO 0.8850
209 HIS 0.8849
210 ACH 0.8848
211 ZZ3 0.8848
212 8EW 0.8847
213 12M 0.8846
214 3BZ 0.8846
215 CDV 0.8846
216 KDF 0.8845
217 HYP 0.8841
218 YCP 0.8840
219 GBD 0.8840
220 THE 0.8837
221 XUL 0.8837
222 XBT 0.8836
223 ILE 0.8836
224 RHU 0.8834
225 TEO 0.8834
226 FOC 0.8834
227 SMV 0.8832
228 MXN 0.8829
229 LNO 0.8827
230 TZC 0.8826
231 QSC 0.8823
232 TP5 0.8823
233 PAF 0.8820
234 VGL 0.8817
235 F9P 0.8817
236 SS1 0.8816
237 2AS 0.8816
238 6CS 0.8815
239 1WD 0.8813
240 FBJ 0.8813
241 51F 0.8812
242 1LN 0.8808
243 FUM 0.8807
244 GLC 0.8807
245 AHB 0.8800
246 EYK 0.8795
247 8GC 0.8794
248 TZE 0.8789
249 0OC 0.8788
250 GLY GLY 0.8786
251 ORN 0.8786
252 2TQ 0.8785
253 HSO 0.8783
254 X0V 0.8783
255 MRY 0.8781
256 JZ4 0.8774
257 KPL 0.8774
258 EV0 0.8769
259 ONL 0.8769
260 ZGL 0.8769
261 WCE 0.8766
262 DGL 0.8765
263 SRT 0.8764
264 BGC 0.8764
265 1SH 0.8761
266 PRZ 0.8759
267 PYC 0.8759
268 KBB 0.8757
269 GYE 0.8756
270 IVA 0.8754
271 1DJ 0.8753
272 GLY PRO 0.8753
273 3FH 0.8752
274 3DO 0.8752
275 HZP 0.8750
276 MNN 0.8749
277 T9G 0.8744
278 HPV 0.8742
279 4SV 0.8742
280 QDK 0.8740
281 5HN 0.8739
282 0FA 0.8736
283 CYX 0.8734
284 4MV 0.8732
285 54D 0.8730
286 FEH 0.8729
287 IPM 0.8729
288 I1E 0.8727
289 TRA 0.8726
290 SPA 0.8723
291 J9T 0.8723
292 RNS 0.8721
293 4NG 0.8719
294 SKJ 0.8719
295 FQI 0.8718
296 SD4 0.8717
297 XRG 0.8717
298 MUC 0.8711
299 GIO 0.8710
300 S76 0.8708
301 M6W 0.8708
302 ABE 0.8708
303 XM0 0.8708
304 3HL 0.8704
305 RNT 0.8698
306 SVD 0.8693
307 DHS 0.8691
308 3AL 0.8690
309 069 0.8690
310 3HG 0.8687
311 MRZ 0.8681
312 PRS 0.8681
313 N7P 0.8681
314 BSX 0.8679
315 BRT 0.8678
316 NMG 0.8675
317 GRO 0.8675
318 X1S 0.8675
319 H95 0.8671
320 BAE 0.8662
321 PRY 0.8656
322 VAH 0.8656
323 TPO 0.8648
324 AS3 0.8645
325 K6H 0.8643
326 9RW 0.8639
327 MET 0.8638
328 ALA ALA 0.8637
329 DA4 0.8630
330 PBE 0.8628
331 6KX 0.8627
332 C21 0.8627
333 8EZ 0.8625
334 2HG 0.8621
335 6MP 0.8621
336 NVA 0.8621
337 5HY 0.8620
338 BP1 0.8620
339 DAL DAL 0.8615
340 7WA 0.8613
341 FLC 0.8613
342 LY0 0.8612
343 DCD 0.8612
344 10L 0.8611
345 GAF 0.8606
346 M58 0.8605
347 329 0.8602
348 7WV 0.8601
349 GGL 0.8596
350 2IT 0.8595
351 IT2 0.8594
352 1U1 0.8594
353 1AL 0.8590
354 ICT 0.8588
355 ASC 0.8588
356 A20 0.8584
357 ENL 0.8579
358 9HX 0.8578
359 PM6 0.8578
360 SJ5 0.8578
361 9DA 0.8570
362 S2G 0.8561
363 JZ7 0.8560
364 AC0 0.8548
365 2CO 0.8544
366 ES4 0.8544
367 HYA 0.8531
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3UWV; Ligand: 2PG; 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: 3uwv.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3UWV; Ligand: 2PG; 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: 3uwv.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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