Receptor
PDB id Resolution Class Description Source Keywords
3EXS 2.5 Å EC: 4.1.1.85 CRYSTAL STRUCTURE OF KGPDC FROM STREPTOCOCCUS MUTANS IN COMPLEX WITH D-R5P STREPTOCOCCUS MUTANS BETA BARREL LYASE
Ref.: OPEN-CLOSED CONFORMATIONAL CHANGE REVEALED BY THE CRYSTAL STRUCTURES OF 3-KETO-L-GULONATE 6-PHOSPHATE DECARBOXYLASE FROM STREPTOCOCCUS MUTANS BIOCHEM.BIOPHYS.RES.COMMUN. V. 381 429 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5RP A:501;
D:502;
Valid;
Valid;
none;
none;
submit data
230.11 C5 H11 O8 P C([C@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3EXS 2.5 Å EC: 4.1.1.85 CRYSTAL STRUCTURE OF KGPDC FROM STREPTOCOCCUS MUTANS IN COMPLEX WITH D-R5P STREPTOCOCCUS MUTANS BETA BARREL LYASE
Ref.: OPEN-CLOSED CONFORMATIONAL CHANGE REVEALED BY THE CRYSTAL STRUCTURES OF 3-KETO-L-GULONATE 6-PHOSPHATE DECARBOXYLASE FROM STREPTOCOCCUS MUTANS BIOCHEM.BIOPHYS.RES.COMMUN. V. 381 429 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3EXS - 5RP C5 H11 O8 P C([C@H]([C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3EXS - 5RP C5 H11 O8 P C([C@H]([C....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1SO6 - TX4 C4 H12 N O8 P C([C@@H]([....
2 1Q6R - LX1 C5 H13 O7 P C[C@H]([C@....
3 1KW1 - LG6 C6 H13 O10 P C([C@@H]([....
4 1SO4 - TX4 C4 H12 N O8 P C([C@@H]([....
5 1XBV - 5RP C5 H11 O8 P C([C@H]([C....
6 1Q6Q - LXP C5 H13 O8 P C([C@H]([C....
7 1SO5 - TX4 C4 H12 N O8 P C([C@@H]([....
8 1Q6L - TX4 C4 H12 N O8 P C([C@@H]([....
9 1SO3 - TX4 C4 H12 N O8 P C([C@@H]([....
10 1Q6O - LG6 C6 H13 O10 P C([C@@H]([....
11 1XBX - HMS C5 H11 O8 P C([C@@H]([....
12 1XBZ - LX1 C5 H13 O7 P C[C@H]([C@....
13 1XBY - 5RP C5 H11 O8 P C([C@H]([C....
14 3EXS - 5RP C5 H11 O8 P C([C@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5RP; Similar ligands found: 47
No: Ligand ECFP6 Tc MDL keys Tc
1 5RP 1 1
2 HMS 1 1
3 5SP 1 1
4 XBP 0.657895 0.944444
5 RUB 0.657895 0.944444
6 F6R 0.641026 0.972222
7 TG6 0.641026 0.972222
8 I22 0.609756 0.972222
9 DER 0.594595 0.891892
10 DEZ 0.594595 0.891892
11 DXP 0.578947 0.815789
12 RES 0.536585 0.673469
13 PA5 0.512195 0.891892
14 R10 0.512195 0.891892
15 GOS 0.5 0.916667
16 P6T 0.5 0.944444
17 2FP 0.5 0.944444
18 M2P 0.5 0.916667
19 P6F 0.5 0.944444
20 LG6 0.488372 0.891892
21 6PG 0.488372 0.891892
22 HG3 0.485714 0.783784
23 PAN 0.466667 0.673469
24 9C2 0.456522 0.66
25 4TP 0.452381 0.75
26 LXP 0.45 0.944444
27 A5P 0.45 0.944444
28 LX1 0.45 0.815789
29 DX5 0.45 0.944444
30 XUL 0.444444 0.638889
31 QDK 0.444444 0.638889
32 RBL 0.444444 0.638889
33 S6P 0.439024 0.916667
34 KD0 0.425532 0.891892
35 E4P 0.425 0.861111
36 5FX 0.421053 0.605263
37 TX4 0.418605 0.632653
38 R5P 0.418605 0.916667
39 R52 0.418605 0.916667
40 DG6 0.418605 0.918919
41 3PG 0.410256 0.837838
42 H4P 0.408163 0.772727
43 52L 0.408163 0.723404
44 DG2 0.404762 0.810811
45 AGP 0.4 0.75
46 G6Q 0.4 0.916667
47 M6R 0.4 0.75
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3EXS; Ligand: 5RP; 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: 3exs.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3EXS; Ligand: 5RP; 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: 3exs.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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