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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 8 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 (32)
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 = 30 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 5ENL - 2PG C3 H7 O7 P C([C@H](C(....
10 2AL1 - PEP C3 H5 O6 P C=C(C(=O)O....
11 1ONE - PEP C3 H5 O6 P C=C(C(=O)O....
12 2XH2 - 2PG C3 H7 O7 P C([C@H](C(....
13 2XH4 - 2PG C3 H7 O7 P C([C@H](C(....
14 1L8P - PAH C2 H6 N O5 P C(C(=O)NO)....
15 1ELS Ki = 15 pM PAH C2 H6 N O5 P C(C(=O)NO)....
16 6ENL - PGA C2 H5 O6 P C(C(=O)O)O....
17 1EBG Ki = 15 pM PAH C2 H6 N O5 P C(C(=O)NO)....
18 1P48 - PEP C3 H5 O6 P C=C(C(=O)O....
19 2ONE - PEP C3 H5 O6 P C=C(C(=O)O....
20 2XH7 - 2PG C3 H7 O7 P C([C@H](C(....
21 2XH0 - PEP C3 H5 O6 P C=C(C(=O)O....
22 2XGZ - PEP C3 H5 O6 P C=C(C(=O)O....
23 7ENL - 2PG C3 H7 O7 P C([C@H](C(....
24 1P43 - 2PG C3 H7 O7 P C([C@H](C(....
25 4A3R Ki = 5 mM CIT C6 H8 O7 C(C(=O)O)C....
26 5BOE - PEP C3 H5 O6 P C=C(C(=O)O....
27 3QTP - 2PG C3 H7 O7 P C([C@H](C(....
28 2PTZ - PAH C2 H6 N O5 P C(C(=O)NO)....
29 2PU1 - FSG C2 H5 F N O5 P [C@H](C(=O....
30 2PTY - PEP C3 H5 O6 P C=C(C(=O)O....
31 2PU0 - PAH C2 H6 N O5 P C(C(=O)NO)....
32 1PDZ Ki = 0.2 mM PGA C2 H5 O6 P C(C(=O)O)O....
50% Homology Family (32)
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 = 30 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 5ENL - 2PG C3 H7 O7 P C([C@H](C(....
10 2AL1 - PEP C3 H5 O6 P C=C(C(=O)O....
11 1ONE - PEP C3 H5 O6 P C=C(C(=O)O....
12 2XH2 - 2PG C3 H7 O7 P C([C@H](C(....
13 2XH4 - 2PG C3 H7 O7 P C([C@H](C(....
14 1L8P - PAH C2 H6 N O5 P C(C(=O)NO)....
15 1ELS Ki = 15 pM PAH C2 H6 N O5 P C(C(=O)NO)....
16 6ENL - PGA C2 H5 O6 P C(C(=O)O)O....
17 1EBG Ki = 15 pM PAH C2 H6 N O5 P C(C(=O)NO)....
18 1P48 - PEP C3 H5 O6 P C=C(C(=O)O....
19 2ONE - PEP C3 H5 O6 P C=C(C(=O)O....
20 2XH7 - 2PG C3 H7 O7 P C([C@H](C(....
21 2XH0 - PEP C3 H5 O6 P C=C(C(=O)O....
22 2XGZ - PEP C3 H5 O6 P C=C(C(=O)O....
23 7ENL - 2PG C3 H7 O7 P C([C@H](C(....
24 1P43 - 2PG C3 H7 O7 P C([C@H](C(....
25 4A3R Ki = 5 mM CIT C6 H8 O7 C(C(=O)O)C....
26 5BOE - PEP C3 H5 O6 P C=C(C(=O)O....
27 3QTP - 2PG C3 H7 O7 P C([C@H](C(....
28 2PTZ - PAH C2 H6 N O5 P C(C(=O)NO)....
29 2PU1 - FSG C2 H5 F N O5 P [C@H](C(=O....
30 2PTY - PEP C3 H5 O6 P C=C(C(=O)O....
31 2PU0 - PAH C2 H6 N O5 P C(C(=O)NO)....
32 1PDZ Ki = 0.2 mM PGA C2 H5 O6 P C(C(=O)O)O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FSG; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 FSG 1 1
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: 123
This union binding pocket(no: 1) in the query (biounit: 2ptz.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 3ITJ CIT 1.47929
2 3O3R NAP 1.58228
3 1TLG GAL 1.6
4 4OUJ LBT 1.62866
5 2PCU ASP 1.63934
6 4WZ6 ATP 1.72414
7 3RC3 ANP 1.85185
8 2Z49 AMG 1.85185
9 6EOM ALA LYS 1.85185
10 4I4B NAD 1.86916
11 1JJ7 ADP 1.92308
12 4WAS COO 1.92308
13 3FIU POP 2.00803
14 4FRZ ADP 2.07254
15 5L2R MLA 2.08333
16 4D1J DGJ 2.08333
17 1P72 THM 2.09581
18 3HL4 CDC 2.11864
19 2PZE ATP 2.18341
20 1GOJ ADP 2.25352
21 5NM7 GLY 2.25564
22 4PPF FLC 2.28571
23 3R7F CP 2.30263
24 3BY9 SIN 2.30769
25 4GN8 ASO 2.34114
26 5Y1G AKB 2.43902
27 5Y1G NAD 2.43902
28 1G6H ADP 2.72374
29 5YRL GLC GLC 2.8169
30 3LRE ADP 2.8169
31 5YRM BGC GLC 2.8169
32 3ZNN 4WL 2.88184
33 3ZNN FAD 2.88184
34 4WZA ADP 2.89855
35 4WZA ACP 2.89855
36 3LJU IP9 3.00926
37 4IP7 FLC 3.00926
38 3GLC R5P 3.05085
39 2QX0 PH2 3.14465
40 3QDK QDK 3.24074
41 4WA2 SIA GAL NAG 3.24074
42 2ZUX RAM 3.24074
43 3WMX THR 3.35196
44 3GE7 AFQ 3.36788
45 2CBZ ATP 3.37553
46 4QM7 GTP 3.50877
47 1RP0 AHZ 3.52113
48 2AWN ADP 3.93701
49 1M1B SPV 4.0678
50 5YV5 ADP 4.16667
51 2GKS ADP 4.16667
52 2E4G TRP 4.16667
53 1YQT ADP 4.16667
54 4G9N NGA 4.1958
55 5W0N UPU 4.21836
56 1RRC ADP 4.31894
57 3DER ALA LYS 4.34783
58 3DG6 MUC 4.35967
59 1GXU 2HP 4.3956
60 5BV6 35G 4.60526
61 2J5V PCA 4.63215
62 1OLS TDP 4.67836
63 3IP8 B85 4.83871
64 4RDL FUC GAL NDG FUC 4.87013
65 3A4M ADP 5
66 5E5U MLI 5.02513
67 3COB ADP 5.14905
68 4XFR CIT 5.15223
69 1W31 SHO 5.26316
70 4KCT PYR 5.32407
71 5KJZ PCG 5.33333
72 5A9A UTP 5.34979
73 4LO2 GAL BGC 5.44218
74 2I5F 5IP 5.50459
75 1J0D 5PA 5.57185
76 5K5Z ANP 5.73248
77 2OFW ADX 5.76923
78 2ZE3 AKG 5.81818
79 5TZO 7V7 5.85106
80 1RJ9 GCP 5.92105
81 4JGP PYR 5.99078
82 2FR6 URI 6.16438
83 5H5O PCG 6.20155
84 4OFG PCG 6.25
85 4U00 ADP 6.55738
86 1C0I FAD 6.61157
87 1C0I BE2 6.61157
88 2VVG ADP 6.85714
89 2X2M X2M 7.00637
90 1YQC GLV 7.05882
91 4GLW NMN 7.21311
92 3HGM ATP 7.48299
93 2D2F ADP 7.6
94 5WJ6 B4A 7.60668
95 2YIP YIO 7.97101
96 1UPR 4IP 8.13008
97 1G8S MET 8.26087
98 1ZIN AP5 8.29493
99 6A20 ADP 8.56481
100 2P8B NSK 8.67209
101 3T0W DIW 8.94309
102 1TKK ALA GLU 9.56284
103 4RYV ZEA 9.67742
104 1DKU AP2 9.77918
105 3EZ2 ADP 9.799
106 4OHY ANP 9.9537
107 1KKR 2AS 10.1695
108 5UAV TFB 10.8696
109 5UAV NDP 10.8696
110 1B0U ATP 11.0687
111 5C79 PBU 11.3333
112 2OG2 MLI 11.4206
113 2ZQO NGA 11.5385
114 1R6W 164 11.8012
115 5G41 AP5 12.5561
116 1UNQ 4IP 12.8
117 5U5G 7VD 12.8814
118 1SJD NPG 13.0435
119 3B9Q MLI 13.5762
120 3UIE ANP 14.5
121 3R1Z ALA DGL 14.7757
122 6CCU PRO HIS ARG VAL 19.3548
123 1SL6 GAL NDG FUC 20.1087
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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