Receptor
PDB id Resolution Class Description Source Keywords
1TKU 1.66 Å EC: 5.4.99.- CRYSTAL STRUCTURE OF 3,4-DIHYDROXY-2-BUTANONE 4-PHOSPHATE SY CANDIDA ALBICANS IN COMPLEX WITH RIBULOSE-5-PHOSPHATE CANDIDA ALBICANS CANDIDA ALBICANS RIBOFLAVIN BIOSYNTHESIS 34-DIHYDROXY-2-B4-PHOSPHATE SYNTHASE SYNTHETIC GENE ISOMERASE
Ref.: POTENTIAL ANTI-INFECTIVE TARGETS IN PATHOGENIC YEAS STRUCTURE AND PROPERTIES OF 3,4-DIHYDROXY-2-BUTANON 4-PHOSPHATE SYNTHASE OF CANDIDA ALBICANS. J.MOL.BIOL. V. 341 1085 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5RP A:701;
B:801;
Valid;
Valid;
none;
none;
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230.11 C5 H11 O8 P C([C@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1TKU 1.66 Å EC: 5.4.99.- CRYSTAL STRUCTURE OF 3,4-DIHYDROXY-2-BUTANONE 4-PHOSPHATE SY CANDIDA ALBICANS IN COMPLEX WITH RIBULOSE-5-PHOSPHATE CANDIDA ALBICANS CANDIDA ALBICANS RIBOFLAVIN BIOSYNTHESIS 34-DIHYDROXY-2-B4-PHOSPHATE SYNTHASE SYNTHETIC GENE ISOMERASE
Ref.: POTENTIAL ANTI-INFECTIVE TARGETS IN PATHOGENIC YEAS STRUCTURE AND PROPERTIES OF 3,4-DIHYDROXY-2-BUTANON 4-PHOSPHATE SYNTHASE OF CANDIDA ALBICANS. J.MOL.BIOL. V. 341 1085 2004
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2RIU - 5RP C5 H11 O8 P C([C@H]([C....
2 1TKU - 5RP C5 H11 O8 P C([C@H]([C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2RIU - 5RP C5 H11 O8 P C([C@H]([C....
2 1TKU - 5RP C5 H11 O8 P C([C@H]([C....
50% 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 4P6P Ki = 100 uM RES C4 H10 N O8 P C([C@H]([C....
2 4P6C Ki = 100 uM RES C4 H10 N O8 P C([C@H]([C....
3 4P77 - 5RP C5 H11 O8 P C([C@H]([C....
4 4P8E - 5RP C5 H11 O8 P C([C@H]([C....
5 2RIU - 5RP C5 H11 O8 P C([C@H]([C....
6 1TKU - 5RP C5 H11 O8 P C([C@H]([C....
7 1PVY - 5RP C5 H11 O8 P C([C@H]([C....
8 1SNN - 5RP C5 H11 O8 P C([C@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5RP; Similar ligands found: 45
No: Ligand ECFP6 Tc MDL keys Tc
1 5RP 1 1
2 HMS 1 1
3 5SP 1 1
4 RUB 0.657895 0.944444
5 XBP 0.657895 0.944444
6 TG6 0.641026 0.972222
7 F6R 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 P6F 0.5 0.944444
16 M2P 0.5 0.916667
17 P6T 0.5 0.944444
18 2FP 0.5 0.944444
19 LG6 0.488372 0.891892
20 6PG 0.488372 0.891892
21 HG3 0.485714 0.783784
22 PAN 0.466667 0.673469
23 4TP 0.452381 0.75
24 LXP 0.45 0.944444
25 A5P 0.45 0.944444
26 DX5 0.45 0.944444
27 LX1 0.45 0.815789
28 RBL 0.444444 0.638889
29 QDK 0.444444 0.638889
30 XUL 0.444444 0.638889
31 S6P 0.439024 0.916667
32 KD0 0.425532 0.891892
33 E4P 0.425 0.861111
34 5FX 0.421053 0.605263
35 DG6 0.418605 0.918919
36 TX4 0.418605 0.632653
37 R5P 0.418605 0.916667
38 R52 0.418605 0.916667
39 3PG 0.410256 0.837838
40 H4P 0.408163 0.772727
41 52L 0.408163 0.723404
42 DG2 0.404762 0.810811
43 AGP 0.4 0.75
44 G6Q 0.4 0.916667
45 M6R 0.4 0.75
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1TKU; Ligand: 5RP; Similar sites found: 20
This union binding pocket(no: 1) in the query (biounit: 1tku.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3MMH SME 0.0116 0.40874 None
2 1RC0 KT5 0.04047 0.4047 0.980392
3 3R96 ACO 0.03309 0.41653 1.59574
4 3R96 AMP 0.03309 0.41653 1.59574
5 2B6N ALA PRO THR 0.01529 0.40447 1.96078
6 3MTW M3R 0.02082 0.40245 2.94118
7 1E4I NFG 0.01872 0.42062 3.43137
8 5X40 ACP 0.006377 0.43763 4.41176
9 3FMI KAP 0.02462 0.40495 4.41176
10 1JBW ACQ 0.0358 0.40844 4.90196
11 3FJO FMN 0.01773 0.41256 5.88235
12 1E7S NAP 0.02799 0.41705 6.86275
13 1U3G THF 0.01837 0.41477 7.40741
14 5DEX 5E0 0.0387 0.4003 7.84314
15 3GGU 017 0.0351 0.40628 9.09091
16 3UOY NAP 0.03783 0.43296 9.31373
17 3AD8 FAD 0.03871 0.43109 11.33
18 1JI0 ATP 0.00734 0.40375 11.7647
19 2PA4 UPG 0.01024 0.43685 14.7059
20 2X7I CIT 0.003652 0.40024 14.7059
Pocket No.: 2; Query (leader) PDB : 1TKU; Ligand: 5RP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1tku.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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