Receptor
PDB id Resolution Class Description Source Keywords
2BET 2.2 Å EC: 5.3.1.6 STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS RIBOSE-5-PHOSPHATE I RPIB, RV2465C, IN COMPLEX WITH 4-PHOSPHO-D-ERYTHRONATE. 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DEZ A:200;
B:200;
C:200;
D:200;
E:200;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
Ki = 1.7 mM
216.083 C4 H9 O8 P C([C@...
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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: DEZ; Similar ligands found: 42
No: Ligand ECFP6 Tc MDL keys Tc
1 DER 1 1
2 DEZ 1 1
3 PA5 0.638889 1
4 R10 0.638889 1
5 DXP 0.628571 0.861111
6 LG6 0.605263 1
7 6PG 0.605263 1
8 HMS 0.594595 0.891892
9 5SP 0.594595 0.891892
10 5RP 0.594595 0.891892
11 RUB 0.578947 0.888889
12 XBP 0.578947 0.888889
13 RES 0.578947 0.702128
14 3PG 0.575758 0.941176
15 4TP 0.567568 0.829268
16 HG3 0.53125 0.882353
17 M2P 0.5 0.914286
18 GOS 0.5 0.914286
19 TG6 0.487805 0.916667
20 F6R 0.487805 0.916667
21 DG2 0.473684 0.911765
22 I22 0.465116 0.916667
23 PAN 0.465116 0.702128
24 P6F 0.465116 0.942857
25 2FP 0.465116 0.942857
26 P6T 0.465116 0.942857
27 SEP 0.459459 0.707317
28 E4P 0.459459 0.911765
29 9C2 0.454545 0.6875
30 KD0 0.454545 1
31 DX5 0.447368 0.837838
32 LX1 0.447368 0.861111
33 A5P 0.447368 0.837838
34 LXP 0.447368 0.837838
35 S6P 0.435897 0.861111
36 CAP 0.434783 0.918919
37 52L 0.434783 0.755556
38 1NT 0.42 1
39 R52 0.414634 0.970588
40 DG6 0.414634 0.815789
41 R5P 0.414634 0.970588
42 TX4 0.414634 0.659574
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: 1
This union binding pocket(no: 2) in the query (biounit: 2bes.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4LFL TG6 43.8272
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: 2
This union binding pocket(no: 5) in the query (biounit: 2bes.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4LFL TG6 43.8272
2 4LFL TG6 43.8272
Pocket No.: 6; Query (leader) PDB : 2BES; Ligand: RES; Similar sites found with APoc: 2
This union binding pocket(no: 6) in the query (biounit: 2bes.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4LFL TG6 43.8272
2 4LFL TG6 43.8272
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