Receptor
PDB id Resolution Class Description Source Keywords
2PU1 1.8 Å EC: 4.2.1.11 CRYSTAL STRUCTURE OF THE T. BRUCEI ENOLASE COMPLEXED WITH FLUORO-PHOSPHONOACETOHYDROXAMATE (FPAH) 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)...
FSG A:600;
 Valid;
 none;
 submit data
173.037 C2 H5 F N O5 P [C@H]...
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: FSG; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 FSG 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: FSG; Similar ligands found: 290
No: Ligand Similarity coefficient
1 HYA 0.9616
2 PAH 0.9602
3 5FX 0.9585
4 XUL 0.9417
5 SPV 0.9303
6 PLU 0.9295
7 TB6 0.9293
8 PGA 0.9290
9 GG6 0.9284
10 XLS 0.9278
11 ICF 0.9224
12 G3P 0.9218
13 RBL 0.9212
14 ROR 0.9198
15 G3H 0.9186
16 13P 0.9181
17 NCA 0.9178
18 TLA 0.9175
19 PCA 0.9174
20 XYL 0.9169
21 RB0 0.9169
22 RB5 0.9169
23 1SA 0.9166
24 PGH 0.9164
25 AFS 0.9164
26 QDK 0.9163
27 MAE 0.9163
28 SRT 0.9161
29 OAA 0.9155
30 HSE 0.9149
31 FOC 0.9148
32 TAR 0.9143
33 MLT 0.9139
34 SIN 0.9137
35 PEP 0.9128
36 HDA 0.9116
37 LMR 0.9110
38 HIO 0.9106
39 VAH 0.9103
40 UGC 0.9103
41 KOJ 0.9096
42 ILE 0.9095
43 PZA 0.9089
44 DAS 0.9087
45 COI 0.9073
46 LNO 0.9071
47 UY7 0.9069
48 IXW 0.9069
49 ASP 0.9064
50 THE 0.9063
51 9X7 0.9060
52 RNS 0.9057
53 NLP 0.9045
54 BHO 0.9041
55 51R 0.9037
56 4VP 0.9036
57 6JN 0.9035
58 Q07 0.9031
59 2PG 0.9026
60 JYD 0.9013
61 RAT 0.9010
62 MEV 0.9009
63 HTX 0.9007
64 NMJ 0.9006
65 ITN 0.9001
66 THR 0.9000
67 OPE 0.8994
68 R67 0.8993
69 SOR 0.8987
70 AKG 0.8985
71 FUM 0.8982
72 EHM 0.8981
73 TEO 0.8980
74 CP 0.8979
75 23W 0.8973
76 3V4 0.8972
77 FUL 0.8972
78 AC5 0.8969
79 R1X 0.8968
80 HBA 0.8968
81 1DQ 0.8965
82 4NG 0.8963
83 ASN 0.8961
84 JBN 0.8959
85 KPL 0.8957
86 X1S 0.8955
87 ACH 0.8955
88 LEU 0.8952
89 98J 0.8949
90 HIS 0.8949
91 CRN 0.8949
92 AHB 0.8947
93 RIP 0.8945
94 URQ 0.8937
95 DMJ 0.8936
96 4MV 0.8934
97 9X6 0.8930
98 ODV 0.8927
99 ISZ 0.8926
100 GLU 0.8925
101 PBC 0.8923
102 NMG 0.8923
103 GP9 0.8921
104 1DV 0.8910
105 M6W 0.8909
106 BEN 0.8909
107 2AS 0.8906
108 KIV 0.8904
109 FCN 0.8904
110 69O 0.8902
111 LLQ 0.8901
112 PEQ 0.8900
113 0V5 0.8900
114 RUU 0.8900
115 NXA 0.8898
116 CFI 0.8897
117 R9M 0.8895
118 PCT 0.8890
119 MD0 0.8890
120 PPR 0.8888
121 2TQ 0.8887
122 S0H 0.8887
123 6CS 0.8885
124 AHR 0.8885
125 GLL 0.8884
126 FUC 0.8884
127 IOM 0.8880
128 AMC 0.8879
129 DFU 0.8876
130 SNE 0.8875
131 NVA 0.8874
132 ZBT 0.8874
133 NIZ 0.8867
134 URP 0.8866
135 GLY GLY 0.8866
136 PMF 0.8862
137 MRY 0.8859
138 BAM 0.8857
139 1P3 0.8856
140 H95 0.8852
141 2CO 0.8851
142 VAL 0.8850
143 DXX 0.8850
144 DAB 0.8849
145 IZC 0.8844
146 SPA 0.8843
147 911 0.8841
148 PAE 0.8834
149 SC2 0.8831
150 DGL 0.8831
151 SKG 0.8825
152 FBA 0.8823
153 0OC 0.8821
154 ABE 0.8820
155 SYC 0.8818
156 MPD 0.8815
157 3S5 0.8814
158 HX2 0.8814
159 TMH 0.8812
160 R2B 0.8809
161 I2M 0.8807
162 DYT 0.8803
163 CIZ 0.8801
164 JZ5 0.8801
165 9TY 0.8799
166 DCL 0.8794
167 SYN 0.8793
168 XBT 0.8792
169 40E 0.8786
170 PRO 0.8786
171 FF3 0.8785
172 173 0.8785
173 HCS 0.8783
174 ORN 0.8782
175 GUA 0.8782
176 KVP 0.8780
177 TFB 0.8780
178 ABN 0.8780
179 PAF 0.8778
180 SKJ 0.8776
181 1DU 0.8774
182 MLA 0.8769
183 HY3 0.8768
184 3PG 0.8767
185 RMN 0.8763
186 GRO 0.8763
187 PPY 0.8763
188 AOS 0.8761
189 MAN 0.8761
190 MED 0.8760
191 RIB 0.8758
192 MLI 0.8755
193 23B 0.8754
194 8EW 0.8752
195 4XR 0.8752
196 FUF 0.8752
197 7VD 0.8751
198 F9P 0.8750
199 OEM 0.8749
200 2KT 0.8747
201 FEH 0.8743
202 192 0.8743
203 MET 0.8736
204 GBN 0.8734
205 TZL 0.8732
206 BDF 0.8730
207 GYE 0.8729
208 GXL 0.8724
209 7N0 0.8722
210 SAT 0.8721
211 51F 0.8717
212 1DJ 0.8714
213 FLA 0.8713
214 PPV 0.8713
215 3DO 0.8712
216 AGK 0.8709
217 FBM 0.8706
218 YCP 0.8700
219 PEL 0.8692
220 HPS 0.8691
221 SS1 0.8690
222 FUB 0.8687
223 K6H 0.8683
224 GLN 0.8681
225 PEA 0.8679
226 DGJ 0.8679
227 64K 0.8677
228 EDG 0.8677
229 5AC 0.8677
230 QY9 0.8675
231 ALO 0.8673
232 OSE 0.8670
233 OAF 0.8669
234 POP 0.8669
235 MFU 0.8669
236 DAL DAL 0.8668
237 2DR 0.8667
238 8X3 0.8665
239 TZE 0.8662
240 C5A 0.8660
241 TIU 0.8660
242 NBE 0.8660
243 DSN 0.8659
244 CEE 0.8651
245 I1E 0.8650
246 PKU 0.8648
247 SS2 0.8648
248 2PN 0.8646
249 SSN 0.8640
250 PAC 0.8640
251 1LN 0.8639
252 B24 0.8636
253 KMT 0.8635
254 5DI 0.8635
255 271 0.8632
256 MRZ 0.8629
257 ABU 0.8624
258 HDH 0.8620
259 VNJ 0.8616
260 M58 0.8616
261 UYA 0.8611
262 OGA 0.8610
263 HCI 0.8606
264 IHG 0.8601
265 SMN 0.8600
266 7WG 0.8600
267 ASC 0.8595
268 RM1 0.8592
269 COM 0.8589
270 RSF 0.8587
271 FA1 0.8585
272 FBJ 0.8583
273 BSX 0.8578
274 DTL 0.8574
275 Z6J 0.8572
276 2FT 0.8572
277 3BU 0.8571
278 MUC 0.8570
279 LEA 0.8570
280 7A8 0.8558
281 MSE 0.8553
282 APY 0.8552
283 BAE 0.8549
284 PZI 0.8548
285 TPO 0.8548
286 IQ0 0.8545
287 261 0.8538
288 A3B 0.8529
289 CXF 0.8528
290 PY7 0.8520
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
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