Receptor
PDB id Resolution Class Description Source Keywords
2Y61 0.99 Å EC: 5.3.1.1 CRYSTAL STRUCTURE OF LEISHMANIAL E65Q-TIM COMPLEXED WITH S-G PHOSPHATE LEISHMANIA MEXICANA ISOMERASE FATTY ACID BIOSYNTHESIS TRANSITION STATE ANALOGUGLYCOLYSIS PENTOSE SHUNT GLUCONEOGENESIS ENZYME-LIGAND C
Ref.: HIGH RESOLUTION CRYSTAL STRUCTURES OF TRIOSEPHOSPHA ISOMERASE COMPLEXED WITH ITS SUICIDE INHIBITORS: TH CONFORMATIONAL FLEXIBILITY OF THE CATALYTIC GLUTAMA CLOSED, LIGANDED ACTIVE SITE. PROTEIN SCI. V. 20 1387 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1GP A:2250;
Valid;
none;
submit data
172.074 C3 H9 O6 P C([C@...
G3P A:2251;
Valid;
none;
submit data
172.074 C3 H9 O6 P C([C@...
GOL A:2252;
A:2253;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
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 15 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 8 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 (64)
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 1NF0 - 13P C3 H7 O6 P C(C(=O)COP....
23 7TIM - PGH C2 H6 N O6 P C(C(=O)NO)....
24 2YPI Ki = 15 uM PGA C2 H5 O6 P C(C(=O)O)O....
25 1NEY - 13P C3 H7 O6 P C(C(=O)COP....
26 2BTM - PGA C2 H5 O6 P C(C(=O)O)O....
27 5EYW - PGA C2 H5 O6 P C(C(=O)O)O....
28 6NEE - PGH C2 H6 N O6 P C(C(=O)NO)....
29 4YMZ - 13P C3 H7 O6 P C(C(=O)COP....
30 3UWV - 2PG C3 H7 O7 P C([C@H](C(....
31 3UWW - 3PG C3 H7 O7 P C([C@H](C(....
32 3UWZ - G2H C3 H9 O6 P C(C(CO)OP(....
33 3M9Y - CIT C6 H8 O7 C(C(=O)O)C....
34 3UWU - G3P C3 H9 O6 P C([C@H](CO....
35 1LYX Ki = 0.029 mM PGA C2 H5 O6 P C(C(=O)O)O....
36 1O5X - 3PY C3 H4 O4 C(C(=O)C(=....
37 2VFH - 3PG C3 H7 O7 P C([C@H](C(....
38 1M7O - 3PG C3 H7 O7 P C([C@H](C(....
39 2VFE - 3PG C3 H7 O7 P C([C@H](C(....
40 2VFI Ki = 1.9 mM 3PG C3 H7 O7 P C([C@H](C(....
41 1M7P - G3H C3 H7 O6 P C([C@H](C=....
42 3PVF - PGA C2 H5 O6 P C(C(=O)O)O....
43 2VFG - 3PG C3 H7 O7 P C([C@H](C(....
44 3TAO Kd = 7.28 uM PGH C2 H6 N O6 P C(C(=O)NO)....
45 1SUX - BTS C10 H11 N O3 S3 c1ccc2c(c1....
46 1TPW Ki = 0.5 mM PGH C2 H6 N O6 P C(C(=O)NO)....
47 1SW3 - PGA C2 H5 O6 P C(C(=O)O)O....
48 1TPB - PGH C2 H6 N O6 P C(C(=O)NO)....
49 1SW0 - PGA C2 H5 O6 P C(C(=O)O)O....
50 1TPH - PGH C2 H6 N O6 P C(C(=O)NO)....
51 1TPU - PGH C2 H6 N O6 P C(C(=O)NO)....
52 1TPV - PGH C2 H6 N O6 P C(C(=O)NO)....
53 1SW7 - PGA C2 H5 O6 P C(C(=O)O)O....
54 1TPC - PGH C2 H6 N O6 P C(C(=O)NO)....
55 2VXN - PGA C2 H5 O6 P C(C(=O)O)O....
56 2Y62 - G3P C3 H9 O6 P C([C@H](CO....
57 1AMK Ki = 0.05 mM PGA C2 H5 O6 P C(C(=O)O)O....
58 2Y61 - G3P C3 H9 O6 P C([C@H](CO....
59 1QDS Ki = 0.048 mM PGA C2 H5 O6 P C(C(=O)O)O....
60 1N55 - PGA C2 H5 O6 P C(C(=O)O)O....
61 1IF2 - 129 C3 H8 N O5 P C(CP(=O)(O....
62 6BVE - PGA C2 H5 O6 P C(C(=O)O)O....
63 4BI6 Kd = 113.3 uM PGA C2 H5 O6 P C(C(=O)O)O....
64 4BI7 Kd = 26.4 uM PGA C2 H5 O6 P C(C(=O)O)O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1GP; Similar ligands found: 27
No: Ligand ECFP6 Tc MDL keys Tc
1 G3P 1 1
2 1GP 1 1
3 GP9 0.551724 0.90625
4 GPE 0.514286 0.731707
5 GOS 0.5 0.882353
6 M2P 0.5 0.882353
7 A5P 0.484848 0.911765
8 LX1 0.484848 0.828571
9 DX5 0.484848 0.911765
10 LXP 0.484848 0.911765
11 HG3 0.482759 0.90625
12 S6P 0.470588 0.939394
13 DXP 0.457143 0.828571
14 3PG 0.4375 0.852941
15 G3H 0.4375 0.848485
16 D5X 0.432432 0.805556
17 CH5 0.425 0.6
18 EFS 0.423077 0.69697
19 AGP 0.421053 0.756098
20 M6R 0.421053 0.756098
21 GSE 0.414634 0.714286
22 E4P 0.411765 0.878788
23 TX4 0.405405 0.630435
24 DG6 0.405405 0.885714
25 R52 0.405405 0.828571
26 R5P 0.405405 0.828571
27 FQ8 0.4 0.885714
Ligand no: 2; Ligand: G3P; Similar ligands found: 27
No: Ligand ECFP6 Tc MDL keys Tc
1 G3P 1 1
2 1GP 1 1
3 GP9 0.551724 0.90625
4 GPE 0.514286 0.731707
5 GOS 0.5 0.882353
6 M2P 0.5 0.882353
7 A5P 0.484848 0.911765
8 LX1 0.484848 0.828571
9 DX5 0.484848 0.911765
10 LXP 0.484848 0.911765
11 HG3 0.482759 0.90625
12 S6P 0.470588 0.939394
13 DXP 0.457143 0.828571
14 3PG 0.4375 0.852941
15 G3H 0.4375 0.848485
16 D5X 0.432432 0.805556
17 CH5 0.425 0.6
18 EFS 0.423077 0.69697
19 AGP 0.421053 0.756098
20 M6R 0.421053 0.756098
21 GSE 0.414634 0.714286
22 E4P 0.411765 0.878788
23 TX4 0.405405 0.630435
24 DG6 0.405405 0.885714
25 R52 0.405405 0.828571
26 R5P 0.405405 0.828571
27 FQ8 0.4 0.885714
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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