Receptor
PDB id Resolution Class Description Source Keywords
2VVO 1.85 Å EC: 5.3.1.6 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS RIBOSE-5- PHOSPHATE ISOMERASE B IN COMPLEX WITH ALPHA D-ALLOSE 6- P HOSPHATE MYCOBACTERIUM TUBERCULOSIS RPIB RV2465C ISOMERASE RARE SUGAR CARBOHYDRATE METABOLISM PENTOSE PHOSPHATE PATHWAY
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
A6P A:200;
B:200;
C:200;
D:200;
E:200;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
ic50 = 2 mM
260.136 C6 H13 O9 P C([C@...
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: A6P; Similar ligands found: 61
No: Ligand ECFP6 Tc MDL keys Tc
1 M6D 1 1
2 BG6 1 1
3 G6P 1 1
4 A6P 1 1
5 BGP 1 1
6 M6P 1 1
7 RP5 0.8 0.902439
8 ABF 0.8 0.902439
9 HSX 0.8 0.902439
10 AHG 0.621622 0.795455
11 GLP 0.590909 0.829787
12 4R1 0.590909 0.829787
13 50A 0.571429 0.8
14 RF5 0.571429 0.8
15 16G 0.55102 0.75
16 4QY 0.55102 0.75
17 BMX 0.55102 0.75
18 EMZ 0.55 0.636364
19 GRF 0.547619 0.692308
20 NNG 0.530612 0.75
21 XYT 0.527273 0.906977
22 1FT 0.517857 0.847826
23 FDQ 0.511111 0.777778
24 G16 0.5 0.951219
25 PRP 0.5 0.880952
26 RI2 0.5 0.857143
27 T6P 0.470588 0.906977
28 D6G 0.468085 0.951219
29 P3M 0.466667 0.906977
30 GIV 0.461538 0.675
31 GLC 0.461538 0.675
32 ALL 0.461538 0.675
33 GXL 0.461538 0.675
34 GAL 0.461538 0.675
35 BMA 0.461538 0.675
36 BGC 0.461538 0.675
37 WOO 0.461538 0.675
38 GLA 0.461538 0.675
39 MAN 0.461538 0.675
40 LAK 0.45098 0.674419
41 GLA BGC 0.45098 0.674419
42 MAN MAN 0.45098 0.674419
43 GLC GLC 0.45098 0.674419
44 BGC GLC 0.45098 0.674419
45 MAN BMA 0.45098 0.674419
46 GAL GLC 0.45098 0.674419
47 BMA MAN 0.45098 0.674419
48 BMA GLA 0.45098 0.674419
49 GLA GLC 0.45098 0.674419
50 GLC BGC 0.45098 0.674419
51 GLA BMA 0.45098 0.674419
52 MLB 0.45098 0.674419
53 BGC GLA 0.45098 0.674419
54 GAL GAL 0.45098 0.674419
55 N 0.444444 0.777778
56 PPC 0.442308 0.822222
57 GLC GLC GLC GLC GLC BGC 0.433962 0.674419
58 GLC GLC GLC 0.433962 0.674419
59 MAN MAN MAN 0.433962 0.674419
60 BMA MAN MAN 0.433962 0.674419
61 GLC GLC GLC GLC BGC 0.433962 0.674419
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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