Receptor
PDB id Resolution Class Description Source Keywords
4HPH 1.7 Å EC: 5.4.99.11 THE CRYSTAL STRUCTURE OF ISOMALTULOSE SYNTHASE MUTANT E295Q ERWINIA RHAPONTICI NX5 IN COMPLEX WITH ITS NATURAL SUBSTRAT ERWINIA RHAPONTICI TIM BARREL ISOMERASE HYDROLASE CALCIUM BINDING
Ref.: THE STRUCTURAL BASIS OF ERWINIA RHAPONTICI ISOMALTU SYNTHASE PLOS ONE V. 8 74788 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SUC A:703;
Valid;
none;
submit data
342.296 C12 H22 O11 C([C@...
GOL A:702;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
CA A:701;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4HPH 1.7 Å EC: 5.4.99.11 THE CRYSTAL STRUCTURE OF ISOMALTULOSE SYNTHASE MUTANT E295Q ERWINIA RHAPONTICI NX5 IN COMPLEX WITH ITS NATURAL SUBSTRAT ERWINIA RHAPONTICI TIM BARREL ISOMERASE HYDROLASE CALCIUM BINDING
Ref.: THE STRUCTURAL BASIS OF ERWINIA RHAPONTICI ISOMALTU SYNTHASE PLOS ONE V. 8 74788 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4HOZ - GLC C6 H12 O6 C([C@@H]1[....
2 4HPH - SUC C12 H22 O11 C([C@@H]1[....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4GI6 - GLC C6 H12 O6 C([C@@H]1[....
2 2PWD Ki = 40 uM NOJ C6 H13 N O4 C1[C@@H]([....
3 2PWG Ki = 15 uM CTS C8 H15 N O4 C1C[N@]2C[....
4 2PWF - BGC C6 H12 O6 C([C@@H]1[....
5 2PWE - SUC C12 H22 O11 C([C@@H]1[....
6 3GBE Ki = 10 uM NOJ C6 H13 N O4 C1[C@@H]([....
7 4HOZ - GLC C6 H12 O6 C([C@@H]1[....
8 4HPH - SUC C12 H22 O11 C([C@@H]1[....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5ZCE - MTT C24 H42 O21 C([C@@H]1[....
2 5ZCC - MAL C12 H22 O11 C([C@@H]1[....
3 5ZCD - MLR C18 H32 O16 C([C@@H]1[....
4 4GI6 - GLC C6 H12 O6 C([C@@H]1[....
5 2PWD Ki = 40 uM NOJ C6 H13 N O4 C1[C@@H]([....
6 2PWG Ki = 15 uM CTS C8 H15 N O4 C1C[N@]2C[....
7 2PWF - BGC C6 H12 O6 C([C@@H]1[....
8 2PWE - SUC C12 H22 O11 C([C@@H]1[....
9 5BRP - PNG C12 H15 N O8 c1cc(ccc1[....
10 5WCZ - NOJ C6 H13 N O4 C1[C@@H]([....
11 4M56 - GLO C6 H12 O6 C([C@H]([C....
12 3GBE Ki = 10 uM NOJ C6 H13 N O4 C1[C@@H]([....
13 3AXH - GLC GLC n/a n/a
14 3AXI - GLC C6 H12 O6 C([C@@H]1[....
15 3A4A - GLC C6 H12 O6 C([C@@H]1[....
16 3WY1 - PRU C12 H18 O8 C[C@H](C[C....
17 3WY2 - BGC C6 H12 O6 C([C@@H]1[....
18 3WY4 - MAL C12 H22 O11 C([C@@H]1[....
19 4HOZ - GLC C6 H12 O6 C([C@@H]1[....
20 4HPH - SUC C12 H22 O11 C([C@@H]1[....
21 2ZID - GLC GLC GLC n/a n/a
22 5DO8 - BGC C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SUC; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 SUC 1 1
2 SWE 1 1
3 RAF 0.736842 0.972973
4 STW 0.724138 0.972973
5 SUP 0.701754 0.8
6 DQR 0.666667 0.972973
7 NYT 0.612903 0.972973
8 FNY 0.612903 0.972973
9 20S 0.534247 0.8
10 SUC GLA 0.5 0.921053
11 AGR 0.467532 0.782609
12 TRE 0.42 0.864865
13 AMG 0.411765 0.789474
14 MMA 0.411765 0.789474
15 GYP 0.411765 0.789474
16 MBG 0.411765 0.789474
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4HPH; Ligand: SUC; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4hph.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1JG9 GLC 16.1002
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