Receptor
PDB id Resolution Class Description Source Keywords
2VVQ 2 Å EC: 5.3.1.6 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS RIBOSE-5- PHOSPHATE ISOMERASE B IN COMPLEX WITH THE INHIBITOR 5- D EOXY-5-PHOSPHO-D-RIBONATE MYCOBACTERIUM TUBERCULOSIS PENTOSE PHOSPHATE PATHWAY RPIB RV2465C ISOMERASE CARBOHYDRATE METABOLISM
Ref.: D-RIBOSE-5-PHOSPHATE ISOMERASE B FROM ESCHERICHIA COLI IS ALSO A FUNCTIONAL D-ALLOSE-6-PHOSPHATE ISOMERASE, WHILE THE MYCOBACTERIUM TUBERCULOSIS ENZYME IS NOT. J.MOL.BIOL. V. 382 667 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
R10 A:200;
B:200;
C:200;
D:200;
E:200;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
submit data
246.109 C5 H11 O9 P C([C@...
SO4 A:300;
C:300;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2BES 2.1 Å EC: 5.3.1.6 STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS RIBOSE-5-PHOSPHATE I RPIB, RV2465C, IN COMPLEX WITH 4-PHOSPHO-D-ERYTHRONOHYDROXA MYCOBACTERIUM TUBERCULOSIS RIBOSE 5-PHOSPHATE EPIMERASE PHOSPHOPENTOSISOMERASE PENTOSPHOSPHATE PATHWAY HIGH-ENERGY ENEDIOLATE INTERMEDIATE ISO
Ref.: COMPETITIVE INHIBITORS OF MYCOBACTERIUM TUBERCULOSI RIBOSE-5-PHOSPHATE ISOMERASE B REVEAL NEW INFORMATI THE REACTION MECHANISM. J.BIOL.CHEM. V. 280 6416 2005
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 2VVQ - R10 C5 H11 O9 P C([C@H]([C....
2 2VVO ic50 = 2 mM A6P C6 H13 O9 P C([C@@H]1[....
3 2VVP - R52 C5 H11 O8 P C([C@H]([C....
4 2BES Ki = 0.057 mM RES C4 H10 N O8 P C([C@H]([C....
5 2BET Ki = 1.7 mM DEZ C4 H9 O8 P C([C@H]([C....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 2VVQ - R10 C5 H11 O9 P C([C@H]([C....
2 2VVO ic50 = 2 mM A6P C6 H13 O9 P C([C@@H]1[....
3 2VVP - R52 C5 H11 O8 P C([C@H]([C....
4 2BES Ki = 0.057 mM RES C4 H10 N O8 P C([C@H]([C....
5 2BET Ki = 1.7 mM DEZ C4 H9 O8 P C([C@H]([C....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3PH3 - RB5 C5 H10 O5 C([C@H]([C....
2 3PH4 - AOS C6 H12 O6 C([C@H]([C....
3 2VVQ - R10 C5 H11 O9 P C([C@H]([C....
4 2VVO ic50 = 2 mM A6P C6 H13 O9 P C([C@@H]1[....
5 2VVP - R52 C5 H11 O8 P C([C@H]([C....
6 2BES Ki = 0.057 mM RES C4 H10 N O8 P C([C@H]([C....
7 2BET Ki = 1.7 mM DEZ C4 H9 O8 P C([C@H]([C....
8 3HEE - R5P C5 H11 O8 P C(C(C(C(C=....
9 3K8C - RES C4 H10 N O8 P C([C@H]([C....
10 3K7S - R52 C5 H11 O8 P C([C@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: R10; Similar ligands found: 49
No: Ligand ECFP6 Tc MDL keys Tc
1 PA5 1 1
2 R10 1 1
3 LG6 0.72973 1
4 6PG 0.72973 1
5 TG6 0.641026 0.916667
6 F6R 0.641026 0.916667
7 DEZ 0.638889 1
8 DER 0.638889 1
9 P6F 0.609756 0.942857
10 2FP 0.609756 0.942857
11 P6T 0.609756 0.942857
12 PAN 0.609756 0.702128
13 9C2 0.595238 0.6875
14 GOS 0.588235 0.914286
15 M2P 0.588235 0.914286
16 KD0 0.55814 1
17 I22 0.534884 0.916667
18 DX5 0.526316 0.837838
19 LXP 0.526316 0.837838
20 LX1 0.526316 0.861111
21 A5P 0.526316 0.837838
22 4TP 0.525 0.829268
23 S6P 0.512821 0.861111
24 HMS 0.512195 0.891892
25 5SP 0.512195 0.891892
26 5RP 0.512195 0.891892
27 52L 0.5 0.755556
28 G6Q 0.5 0.970588
29 DXP 0.5 0.861111
30 R5P 0.487805 0.970588
31 R52 0.487805 0.970588
32 TX4 0.487805 0.659574
33 DG6 0.487805 0.815789
34 3PG 0.486486 0.941176
35 HG3 0.485714 0.882353
36 DG2 0.475 0.911765
37 RUB 0.465116 0.888889
38 XBP 0.465116 0.888889
39 RES 0.465116 0.702128
40 M6R 0.465116 0.704545
41 AGP 0.465116 0.704545
42 1NT 0.45098 1
43 FQ8 0.444444 0.864865
44 LRY 0.44 0.75
45 H4P 0.4375 0.727273
46 SEP 0.425 0.707317
47 E4P 0.425 0.911765
48 22H 0.413793 0.693878
49 CAP 0.408163 0.918919
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2BES; Ligand: RES; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 2bes.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4LFL TG6 43.8272
Pocket No.: 2; Query (leader) PDB : 2BES; Ligand: RES; 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: 2bes.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2BES; Ligand: RES; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2bes.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2BES; Ligand: RES; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2bes.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2BES; Ligand: RES; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2bes.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2BES; Ligand: RES; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2bes.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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