Receptor
PDB id Resolution Class Description Source Keywords
2PTZ 1.65 Å EC: 4.2.1.11 CRYSTAL STRUCTURE OF THE T. BRUCEI ENOLASE COMPLEXED WITH PHOSPHONOACETOHYDROXAMATE (PAH), HIS156-OUT CONFORMATION TRYPANOSOMA BRUCEI LYASE GLYCOLYSISHIS-TAG
Ref.: STRUCTURAL FLEXIBILITY IN TRYPANOSOMA BRUCEI ENOLASE REVEALED BY X-RAY CRYSTALLOGRAPHY AND MOLECULAR DYNAMICS. FEBS J. V. 274 5077 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:700;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
PAH A:600;
Valid;
none;
submit data
155.047 C2 H6 N O5 P C(C(=...
ZN A:500;
A:501;
A:550;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2PTZ 1.65 Å EC: 4.2.1.11 CRYSTAL STRUCTURE OF THE T. BRUCEI ENOLASE COMPLEXED WITH PHOSPHONOACETOHYDROXAMATE (PAH), HIS156-OUT CONFORMATION TRYPANOSOMA BRUCEI LYASE GLYCOLYSISHIS-TAG
Ref.: STRUCTURAL FLEXIBILITY IN TRYPANOSOMA BRUCEI ENOLASE REVEALED BY X-RAY CRYSTALLOGRAPHY AND MOLECULAR DYNAMICS. FEBS J. V. 274 5077 2007
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 2PTZ - PAH C2 H6 N O5 P C(C(=O)NO)....
2 2PU1 - FSG C2 H5 F N O5 P [C@H](C(=O....
3 2PTY - PEP C3 H5 O6 P C=C(C(=O)O....
4 2PU0 - PAH C2 H6 N O5 P C(C(=O)NO)....
70% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3UJF - PEP C3 H5 O6 P C=C(C(=O)O....
2 4ZA0 - PAH C2 H6 N O5 P C(C(=O)NO)....
3 3UCD - PEP C3 H5 O6 P C=C(C(=O)O....
4 3UCC - 2PG C3 H7 O7 P C([C@H](C(....
5 4ZCW ic50 = 42.5 nM 4NG C4 H8 N O6 P C1[C@@H](C....
6 3UJE - PEP C3 H5 O6 P C=C(C(=O)O....
7 3UJS Ki = 0.4 mM 0V5 C3 H7 O6 P C[C@H](C(=....
8 3UJR - PEP C3 H5 O6 P C=C(C(=O)O....
9 6D3Q Ki = 3.4 nM 4NG C4 H8 N O6 P C1[C@@H](C....
10 5ENL - 2PG C3 H7 O7 P C([C@H](C(....
11 2AL1 - PEP C3 H5 O6 P C=C(C(=O)O....
12 1ONE - PEP C3 H5 O6 P C=C(C(=O)O....
13 2XH2 - 2PG C3 H7 O7 P C([C@H](C(....
14 2XH4 - 2PG C3 H7 O7 P C([C@H](C(....
15 1L8P - PAH C2 H6 N O5 P C(C(=O)NO)....
16 1ELS Ki = 15 pM PAH C2 H6 N O5 P C(C(=O)NO)....
17 6ENL - PGA C2 H5 O6 P C(C(=O)O)O....
18 1EBG Ki = 15 pM PAH C2 H6 N O5 P C(C(=O)NO)....
19 1P48 - PEP C3 H5 O6 P C=C(C(=O)O....
20 2ONE - PEP C3 H5 O6 P C=C(C(=O)O....
21 2XH7 - 2PG C3 H7 O7 P C([C@H](C(....
22 2XH0 - PEP C3 H5 O6 P C=C(C(=O)O....
23 2XGZ - PEP C3 H5 O6 P C=C(C(=O)O....
24 7ENL - 2PG C3 H7 O7 P C([C@H](C(....
25 1P43 - 2PG C3 H7 O7 P C([C@H](C(....
26 4A3R Ki = 5 mM CIT C6 H8 O7 C(C(=O)O)C....
27 5BOE - PEP C3 H5 O6 P C=C(C(=O)O....
28 3QTP - 2PG C3 H7 O7 P C([C@H](C(....
29 2PTZ - PAH C2 H6 N O5 P C(C(=O)NO)....
30 2PU1 - FSG C2 H5 F N O5 P [C@H](C(=O....
31 2PTY - PEP C3 H5 O6 P C=C(C(=O)O....
32 2PU0 - PAH C2 H6 N O5 P C(C(=O)NO)....
33 1PDZ Ki = 0.2 mM PGA C2 H5 O6 P C(C(=O)O)O....
50% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3UJF - PEP C3 H5 O6 P C=C(C(=O)O....
2 4ZA0 - PAH C2 H6 N O5 P C(C(=O)NO)....
3 3UCD - PEP C3 H5 O6 P C=C(C(=O)O....
4 3UCC - 2PG C3 H7 O7 P C([C@H](C(....
5 4ZCW ic50 = 42.5 nM 4NG C4 H8 N O6 P C1[C@@H](C....
6 3UJE - PEP C3 H5 O6 P C=C(C(=O)O....
7 3UJS Ki = 0.4 mM 0V5 C3 H7 O6 P C[C@H](C(=....
8 3UJR - PEP C3 H5 O6 P C=C(C(=O)O....
9 6D3Q Ki = 3.4 nM 4NG C4 H8 N O6 P C1[C@@H](C....
10 5ENL - 2PG C3 H7 O7 P C([C@H](C(....
11 2AL1 - PEP C3 H5 O6 P C=C(C(=O)O....
12 1ONE - PEP C3 H5 O6 P C=C(C(=O)O....
13 2XH2 - 2PG C3 H7 O7 P C([C@H](C(....
14 2XH4 - 2PG C3 H7 O7 P C([C@H](C(....
15 1L8P - PAH C2 H6 N O5 P C(C(=O)NO)....
16 1ELS Ki = 15 pM PAH C2 H6 N O5 P C(C(=O)NO)....
17 6ENL - PGA C2 H5 O6 P C(C(=O)O)O....
18 1EBG Ki = 15 pM PAH C2 H6 N O5 P C(C(=O)NO)....
19 1P48 - PEP C3 H5 O6 P C=C(C(=O)O....
20 2ONE - PEP C3 H5 O6 P C=C(C(=O)O....
21 2XH7 - 2PG C3 H7 O7 P C([C@H](C(....
22 2XH0 - PEP C3 H5 O6 P C=C(C(=O)O....
23 2XGZ - PEP C3 H5 O6 P C=C(C(=O)O....
24 7ENL - 2PG C3 H7 O7 P C([C@H](C(....
25 1P43 - 2PG C3 H7 O7 P C([C@H](C(....
26 4A3R Ki = 5 mM CIT C6 H8 O7 C(C(=O)O)C....
27 5BOE - PEP C3 H5 O6 P C=C(C(=O)O....
28 3QTP - 2PG C3 H7 O7 P C([C@H](C(....
29 2PTZ - PAH C2 H6 N O5 P C(C(=O)NO)....
30 2PU1 - FSG C2 H5 F N O5 P [C@H](C(=O....
31 2PTY - PEP C3 H5 O6 P C=C(C(=O)O....
32 2PU0 - PAH C2 H6 N O5 P C(C(=O)NO)....
33 1PDZ Ki = 0.2 mM PGA C2 H5 O6 P C(C(=O)O)O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PAH; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 PAH 1 1
2 EOP 0.518519 0.7
3 PCT 0.478261 0.833333
4 PGH 0.433333 0.844444
Similar Ligands (3D)
Ligand no: 1; Ligand: PAH; Similar ligands found: 392
No: Ligand Similarity coefficient
1 PEP 0.9685
2 13P 0.9674
3 FSG 0.9602
4 PGA 0.9592
5 LLQ 0.9578
6 PAE 0.9565
7 FCN 0.9540
8 S0H 0.9536
9 SPV 0.9532
10 1SH 0.9521
11 X1S 0.9510
12 HDA 0.9484
13 1SA 0.9469
14 CP 0.9463
15 0V5 0.9454
16 G3P 0.9433
17 G3H 0.9433
18 OPE 0.9432
19 3PP 0.9425
20 TB6 0.9422
21 GP9 0.9416
22 RBL 0.9393
23 MPD 0.9386
24 GZ3 0.9386
25 AL0 0.9384
26 SIN 0.9377
27 3SL 0.9373
28 PSE 0.9369
29 PPR 0.9331
30 XUL 0.9330
31 7VD 0.9326
32 A20 0.9303
33 1GP 0.9301
34 SAT 0.9286
35 G2H 0.9271
36 R67 0.9268
37 PMB 0.9266
38 129 0.9265
39 HYA 0.9260
40 PIS 0.9235
41 SEP 0.9234
42 PMF 0.9233
43 GLY ALA 0.9233
44 HPS 0.9232
45 IHG 0.9222
46 GG6 0.9212
47 PPV 0.9202
48 NMG 0.9197
49 OAA 0.9193
50 EHM 0.9192
51 IXW 0.9190
52 SD4 0.9189
53 OEG 0.9189
54 1DQ 0.9189
55 IVA 0.9188
56 XLS 0.9183
57 SHF 0.9183
58 SYC 0.9182
59 PCA 0.9181
60 LNO 0.9175
61 MAE 0.9168
62 IP8 0.9167
63 ACH 0.9165
64 TAR 0.9161
65 FB2 0.9161
66 OKG 0.9160
67 VKC 0.9160
68 DS0 0.9160
69 XRG 0.9152
70 H95 0.9149
71 MLA 0.9147
72 2PN 0.9146
73 FUM 0.9145
74 PEQ 0.9143
75 IOM 0.9143
76 1DV 0.9143
77 DMV 0.9143
78 5FX 0.9142
79 4MV 0.9142
80 COM 0.9142
81 SAN 0.9141
82 QDK 0.9141
83 B85 0.9130
84 PAF 0.9130
85 ASP 0.9129
86 ORN 0.9125
87 PRO 0.9122
88 TAU 0.9122
89 HX2 0.9118
90 CRN 0.9115
91 FBJ 0.9113
92 8X3 0.9110
93 MLI 0.9106
94 ODV 0.9102
95 98J 0.9099
96 M6W 0.9097
97 ROR 0.9093
98 TSU 0.9092
99 UY7 0.9092
100 ASN 0.9091
101 POP 0.9090
102 GLN 0.9088
103 MLT 0.9087
104 P22 0.9087
105 DAS 0.9086
106 LMR 0.9084
107 ITN 0.9083
108 RB5 0.9079
109 XYL 0.9079
110 LEU 0.9079
111 UYA 0.9077
112 6NA 0.9077
113 GLU 0.9074
114 GGL 0.9074
115 2IT 0.9074
116 COI 0.9074
117 P7I 0.9070
118 9SB 0.9066
119 THE 0.9063
120 HTX 0.9059
121 P2D 0.9058
122 2PC 0.9056
123 SRT 0.9054
124 9J3 0.9054
125 GPJ 0.9051
126 GPF 0.9051
127 4J8 0.9051
128 IZC 0.9050
129 2CO 0.9046
130 IPU 0.9044
131 1CO 0.9044
132 54D 0.9044
133 KMH 0.9043
134 3PG 0.9042
135 2HG 0.9039
136 HYP 0.9038
137 2PG 0.9035
138 FBS 0.9032
139 TLA 0.9031
140 MDN 0.9031
141 SPA 0.9028
142 CHT 0.9027
143 CYX 0.9026
144 TZC 0.9026
145 VX 0.9025
146 AAE 0.9021
147 9YL 0.9019
148 ETM 0.9015
149 SSN 0.9013
150 DGL 0.9012
151 AHB 0.9011
152 PYC 0.9010
153 MLM 0.9009
154 ONL 0.9007
155 DYA 0.9004
156 ILE 0.9004
157 7WG 0.9001
158 S2G 0.9000
159 LEA 0.8997
160 DGN 0.8996
161 8K2 0.8993
162 NLE 0.8993
163 HL5 0.8991
164 JBN 0.8990
165 MD0 0.8989
166 7N0 0.8983
167 DMG 0.8982
168 UGC 0.8980
169 I2M 0.8973
170 QMP 0.8972
171 AKG 0.8971
172 URP 0.8971
173 PLU 0.8969
174 GVM 0.8963
175 MEQ 0.8963
176 9X6 0.8961
177 PZA 0.8961
178 CCE 0.8960
179 VAH 0.8959
180 I4B 0.8955
181 AAS 0.8955
182 ABU 0.8954
183 3HL 0.8953
184 HZP 0.8953
185 TFB 0.8951
186 FCR 0.8947
187 NIO 0.8944
188 69O 0.8942
189 BEZ 0.8942
190 2AS 0.8937
191 8EW 0.8937
192 NCA 0.8935
193 BAM 0.8935
194 TEO 0.8934
195 OGA 0.8933
196 BEN 0.8923
197 HIS 0.8920
198 FOA 0.8919
199 NBZ 0.8919
200 XBT 0.8918
201 C5J 0.8918
202 6PC 0.8917
203 3V4 0.8916
204 HSE 0.8916
205 OSE 0.8912
206 VAL 0.8912
207 SMV 0.8911
208 TZL 0.8910
209 OK7 0.8910
210 ICF 0.8906
211 NPO 0.8902
212 PZI 0.8901
213 DTL 0.8901
214 CMS 0.8898
215 GLY GLY 0.8898
216 BAE 0.8894
217 NXA 0.8894
218 2FT 0.8892
219 GAB 0.8892
220 THR 0.8891
221 2HE 0.8889
222 49F 0.8886
223 PBC 0.8884
224 POA 0.8884
225 4LR 0.8878
226 PG0 0.8876
227 T2C 0.8875
228 EFS 0.8873
229 449 0.8873
230 HSO 0.8871
231 GUA 0.8870
232 3HB 0.8870
233 BHH 0.8869
234 KVV 0.8866
235 273 0.8865
236 RNS 0.8862
237 DAL DAL 0.8862
238 AG2 0.8861
239 3NT 0.8861
240 2RH 0.8858
241 UNU 0.8857
242 TP5 0.8856
243 KIV 0.8855
244 MUC 0.8853
245 9X7 0.8850
246 NVA 0.8845
247 7A8 0.8842
248 ZBT 0.8842
249 ISZ 0.8841
250 BTL 0.8840
251 LER 0.8839
252 GOJ 0.8838
253 JZ7 0.8836
254 TPA 0.8835
255 JZ5 0.8834
256 MRY 0.8832
257 23W 0.8826
258 Q07 0.8825
259 SS2 0.8823
260 QY9 0.8823
261 3HR 0.8823
262 CIZ 0.8820
263 DCL 0.8820
264 BHO 0.8819
265 A09 0.8814
266 DLY 0.8814
267 GLL 0.8811
268 ALA ALA 0.8811
269 IQ0 0.8811
270 FQI 0.8811
271 HSM 0.8808
272 3S5 0.8808
273 HCS 0.8808
274 BUB 0.8807
275 CHH 0.8805
276 FB1 0.8803
277 PEZ 0.8803
278 MEV 0.8803
279 4SD 0.8801
280 SS1 0.8801
281 ALO 0.8800
282 YCP 0.8800
283 HBD 0.8799
284 14J 0.8797
285 NIZ 0.8795
286 QSC 0.8795
287 XPO 0.8794
288 MET 0.8793
289 SMN 0.8789
290 1DU 0.8785
291 1P3 0.8784
292 SNE 0.8781
293 PAC 0.8781
294 BNS 0.8780
295 4CS 0.8780
296 DYT 0.8780
297 R9M 0.8779
298 CFI 0.8779
299 XCZ 0.8778
300 RSO 0.8777
301 NTN 0.8776
302 GLY CYS 0.8776
303 AC5 0.8775
304 C21 0.8775
305 PRS 0.8769
306 40E 0.8767
307 DPR 0.8766
308 DHS 0.8766
309 SGL 0.8766
310 53C 0.8764
311 KMT 0.8763
312 RSF 0.8762
313 1SP 0.8761
314 1DJ 0.8761
315 51R 0.8755
316 JYD 0.8753
317 XSP 0.8752
318 SKJ 0.8744
319 AT3 0.8743
320 GRO 0.8741
321 FBM 0.8741
322 CCD 0.8738
323 2KT 0.8737
324 AC0 0.8733
325 VGL 0.8729
326 0OC 0.8726
327 S8V 0.8717
328 TIH 0.8716
329 3PY 0.8715
330 RMN 0.8714
331 ACA 0.8713
332 PC 0.8713
333 FBW 0.8708
334 FPI 0.8705
335 NMJ 0.8704
336 K7M 0.8701
337 FEH 0.8696
338 PKU 0.8694
339 PEL 0.8693
340 CSS 0.8693
341 SKG 0.8692
342 K34 0.8691
343 1KA 0.8673
344 DTU 0.8672
345 4XR 0.8671
346 NLP 0.8670
347 CXF 0.8669
348 OHG 0.8669
349 AMC 0.8668
350 MRZ 0.8664
351 F9P 0.8663
352 152 0.8662
353 MZW 0.8662
354 K6H 0.8659
355 PEA 0.8658
356 HIO 0.8655
357 BP9 0.8651
358 2AL 0.8651
359 FJO 0.8644
360 HY1 0.8643
361 MNN 0.8638
362 PHU 0.8636
363 A8C 0.8631
364 271 0.8631
365 9RW 0.8630
366 HY3 0.8628
367 ABN 0.8628
368 DE5 0.8627
369 I1E 0.8623
370 8OZ 0.8622
371 51F 0.8620
372 TZE 0.8619
373 IT2 0.8608
374 Q03 0.8605
375 4FA 0.8603
376 KOJ 0.8603
377 KPL 0.8599
378 R2B 0.8599
379 AEF 0.8596
380 HV2 0.8594
381 3OC 0.8591
382 R1X 0.8588
383 FBA 0.8582
384 PUT 0.8578
385 AMH 0.8572
386 CEE 0.8563
387 DSN 0.8552
388 SYN 0.8545
389 XM0 0.8541
390 PHE 0.8520
391 APY 0.8520
392 M58 0.8510
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2PTZ; Ligand: PAH; 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: 2ptz.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2PTZ; Ligand: PAH; 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: 2ptz.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback