Receptor
PDB id Resolution Class Description Source Keywords
3K7S 1.9 Å EC: 5.3.1.6 COMPLEX OF TRYPANOSOMA CRUZI RIBOSE 5-PHOSPHATE ISOMERASE TY RIBOSE 5-PHOSPHATE TRYPANOSOMA CRUZI PENTOSE PHOSPHATE PATHWAY TYPE B RIBOSE 5-PHOSPHATE ISOMERA(RPIB) R5P ISOMERASE
Ref.: STRUCTURES OF TYPE B RIBOSE 5-PHOSPHATE ISOMERASE F TRYPANOSOMA CRUZI SHED LIGHT ON THE DETERMINANTS OF SPECIFICITY IN THE STRUCTURAL FAMILY. FEBS J. V. 278 793 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
R52 A:160;
B:160;
C:160;
D:160;
Valid;
Valid;
Valid;
Valid;
none;
none;
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
3K7S 1.9 Å EC: 5.3.1.6 COMPLEX OF TRYPANOSOMA CRUZI RIBOSE 5-PHOSPHATE ISOMERASE TY RIBOSE 5-PHOSPHATE TRYPANOSOMA CRUZI PENTOSE PHOSPHATE PATHWAY TYPE B RIBOSE 5-PHOSPHATE ISOMERA(RPIB) R5P ISOMERASE
Ref.: STRUCTURES OF TYPE B RIBOSE 5-PHOSPHATE ISOMERASE F TRYPANOSOMA CRUZI SHED LIGHT ON THE DETERMINANTS OF SPECIFICITY IN THE STRUCTURAL FAMILY. FEBS J. V. 278 793 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3K8C - RES C4 H10 N O8 P C([C@H]([C....
2 3K7S - R52 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 7 families.
1 3K8C - RES C4 H10 N O8 P C([C@H]([C....
2 3K7S - R52 C5 H11 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: R52; Similar ligands found: 44
No: Ligand ECFP6 Tc MDL keys Tc
1 R52 1 1
2 R5P 1 1
3 G6Q 0.722222 1
4 E4P 0.647059 0.939394
5 M2P 0.606061 0.941176
6 GOS 0.606061 0.941176
7 DX5 0.540541 0.861111
8 A5P 0.540541 0.861111
9 LXP 0.540541 0.861111
10 LX1 0.540541 0.885714
11 S6P 0.526316 0.885714
12 6PG 0.5 0.970588
13 DG6 0.5 0.837838
14 TX4 0.5 0.673913
15 LG6 0.5 0.970588
16 HG3 0.5 0.852941
17 PA5 0.487805 0.970588
18 R10 0.487805 0.970588
19 LRY 0.479167 0.767442
20 M6R 0.47619 0.72093
21 AGP 0.47619 0.72093
22 F6R 0.465116 0.942857
23 TG6 0.465116 0.942857
24 G3H 0.459459 0.909091
25 FQ8 0.454545 0.888889
26 H4P 0.446809 0.744186
27 2FP 0.444444 0.970588
28 PAN 0.444444 0.717391
29 P6F 0.444444 0.970588
30 I22 0.444444 0.942857
31 P6T 0.444444 0.970588
32 KD0 0.434783 0.970588
33 9C2 0.434783 0.702128
34 5SP 0.418605 0.916667
35 5RP 0.418605 0.916667
36 HMS 0.418605 0.916667
37 52L 0.416667 0.733333
38 DEZ 0.414634 0.970588
39 DER 0.414634 0.970588
40 PAI 0.411765 0.727273
41 1GP 0.405405 0.828571
42 G3P 0.405405 0.828571
43 DXP 0.404762 0.885714
44 XDP 0.4 0.888889
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3K7S; Ligand: R52; 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: 3k7s.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3K7S; Ligand: R52; 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: 3k7s.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3K7S; Ligand: R52; 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: 3k7s.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3K7S; Ligand: R52; 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: 3k7s.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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