Receptor
PDB id Resolution Class Description Source Keywords
3M9Y 1.9 Å EC: 5.3.1.1 CRYSTAL STRUCTURE OF TRIOSEPHOSPHATE ISOMERASE FROM METHICIL RESISTANT STAPHYLOCOCCUS AUREUS AT 1.9 ANGSTROM RESOLUTION STAPHYLOCOCCUS AUREUS TIM BARREL GLYCOLYSIS GLUCONEOGENESIS ISOMERASE PENTOSE
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
CIT B:256;
Valid;
none;
submit data
192.124 C6 H8 O7 C(C(=...
NA B:254;
B:255;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
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 14 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 10 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 (63)
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 4YMZ - 13P C3 H7 O6 P C(C(=O)COP....
29 3UWV - 2PG C3 H7 O7 P C([C@H](C(....
30 3UWW - 3PG C3 H7 O7 P C([C@H](C(....
31 3UWZ - G2H C3 H9 O6 P C(C(CO)OP(....
32 3M9Y - CIT C6 H8 O7 C(C(=O)O)C....
33 3UWU - G3P C3 H9 O6 P C([C@H](CO....
34 1LYX Ki = 0.029 mM PGA C2 H5 O6 P C(C(=O)O)O....
35 1O5X - 3PY C3 H4 O4 C(C(=O)C(=....
36 2VFH - 3PG C3 H7 O7 P C([C@H](C(....
37 1M7O - 3PG C3 H7 O7 P C([C@H](C(....
38 2VFE - 3PG C3 H7 O7 P C([C@H](C(....
39 2VFI Ki = 1.9 mM 3PG C3 H7 O7 P C([C@H](C(....
40 1M7P - G3H C3 H7 O6 P C([C@H](C=....
41 3PVF - PGA C2 H5 O6 P C(C(=O)O)O....
42 2VFG - 3PG C3 H7 O7 P C([C@H](C(....
43 3TAO Kd = 7.28 uM PGH C2 H6 N O6 P C(C(=O)NO)....
44 1SUX - BTS C10 H11 N O3 S3 c1ccc2c(c1....
45 1TPW Ki = 0.5 mM PGH C2 H6 N O6 P C(C(=O)NO)....
46 1SW3 - PGA C2 H5 O6 P C(C(=O)O)O....
47 1TPB - PGH C2 H6 N O6 P C(C(=O)NO)....
48 1SW0 - PGA C2 H5 O6 P C(C(=O)O)O....
49 1TPH - PGH C2 H6 N O6 P C(C(=O)NO)....
50 1TPU - PGH C2 H6 N O6 P C(C(=O)NO)....
51 1TPV - PGH C2 H6 N O6 P C(C(=O)NO)....
52 1SW7 - PGA C2 H5 O6 P C(C(=O)O)O....
53 1TPC - PGH C2 H6 N O6 P C(C(=O)NO)....
54 2VXN - PGA C2 H5 O6 P C(C(=O)O)O....
55 2Y62 - G3P C3 H9 O6 P C([C@H](CO....
56 1AMK Ki = 0.05 mM PGA C2 H5 O6 P C(C(=O)O)O....
57 2Y61 - G3P C3 H9 O6 P C([C@H](CO....
58 1QDS Ki = 0.048 mM PGA C2 H5 O6 P C(C(=O)O)O....
59 1N55 - PGA C2 H5 O6 P C(C(=O)O)O....
60 1IF2 - 129 C3 H8 N O5 P C(CP(=O)(O....
61 6BVE - PGA C2 H5 O6 P C(C(=O)O)O....
62 4BI6 Kd = 113.3 uM PGA C2 H5 O6 P C(C(=O)O)O....
63 4BI7 Kd = 26.4 uM PGA C2 H5 O6 P C(C(=O)O)O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CIT; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 CIT 1 1
2 7QD 0.653846 0.958333
3 HCA 0.576923 0.884615
4 MAH 0.44 0.807692
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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