Receptor
PDB id Resolution Class Description Source Keywords
5BRE 2.5 Å EC: 2.7.1.2 CRYSTAL STRUCTURE OF TRYPANOSOMA CRUZI GLUCOKINASE IN COMPLE INHIBITOR CBZ-GLCN TRYPANOSOMA CRUZI (STRAIN CL BRENER) TRANSFERASE HEXOSE KINASE TRANSFERASE-TRANSFERASE INHIBITO
Ref.: STRUCTURE-BASED APPROACH TO THE IDENTIFICATION OF A GROUP OF SELECTIVE GLUCOSAMINE ANALOGUE INHIBITORS TRYPANOSOMA CRUZI GLUCOKINASE. MOL.BIOCHEM.PARASITOL. V. 204 64 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4UZ A:500;
B:500;
Valid;
Valid;
none;
none;
Ki = 0.71 uM
313.303 C14 H19 N O7 c1ccc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5BRE 2.5 Å EC: 2.7.1.2 CRYSTAL STRUCTURE OF TRYPANOSOMA CRUZI GLUCOKINASE IN COMPLE INHIBITOR CBZ-GLCN TRYPANOSOMA CRUZI (STRAIN CL BRENER) TRANSFERASE HEXOSE KINASE TRANSFERASE-TRANSFERASE INHIBITO
Ref.: STRUCTURE-BASED APPROACH TO THE IDENTIFICATION OF A GROUP OF SELECTIVE GLUCOSAMINE ANALOGUE INHIBITORS TRYPANOSOMA CRUZI GLUCOKINASE. MOL.BIOCHEM.PARASITOL. V. 204 64 2016
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5BRD Ki = 32 uM BG8 C13 H17 N O6 c1ccc(cc1)....
2 5BRE Ki = 0.71 uM 4UZ C14 H19 N O7 c1ccc(cc1)....
3 5BRH Ki = 4.1 uM 4V3 C16 H19 N O9 S c1ccc2c(c1....
4 2Q2R - BGC C6 H12 O6 C([C@@H]1[....
5 5BRF Ki = 1.3 uM 4V5 C15 H21 N O7 c1cc(ccc1C....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5BRD Ki = 32 uM BG8 C13 H17 N O6 c1ccc(cc1)....
2 5BRE Ki = 0.71 uM 4UZ C14 H19 N O7 c1ccc(cc1)....
3 5BRH Ki = 4.1 uM 4V3 C16 H19 N O9 S c1ccc2c(c1....
4 2Q2R - BGC C6 H12 O6 C([C@@H]1[....
5 5BRF Ki = 1.3 uM 4V5 C15 H21 N O7 c1cc(ccc1C....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5BRD Ki = 32 uM BG8 C13 H17 N O6 c1ccc(cc1)....
2 5BRE Ki = 0.71 uM 4UZ C14 H19 N O7 c1ccc(cc1)....
3 5BRH Ki = 4.1 uM 4V3 C16 H19 N O9 S c1ccc2c(c1....
4 2Q2R - BGC C6 H12 O6 C([C@@H]1[....
5 5BRF Ki = 1.3 uM 4V5 C15 H21 N O7 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4UZ; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 4UZ 1 1
2 4V3 0.551282 0.642857
3 BG8 0.545455 0.891304
4 BM3 0.508475 0.808511
5 A2G 0.508475 0.808511
6 HSQ 0.508475 0.808511
7 NDG 0.508475 0.808511
8 NGA 0.508475 0.808511
9 NAG 0.508475 0.808511
10 4V5 0.507042 0.82
11 SIZ 0.446154 0.77551
12 STZ 0.441176 0.650794
13 BGN 0.432836 0.730769
14 YX1 0.426471 0.650794
15 GAL NGA A2G 0.405063 0.773585
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5BRE; Ligand: 4UZ; Similar sites found: 20
This union binding pocket(no: 1) in the query (biounit: 5bre.bio1) has 34 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3JU6 ARG 0.01344 0.42719 1.62162
2 5MST AMP 0.01814 0.41011 2.09974
3 3QDK QDK 0.01785 0.43109 2.3622
4 4QS9 BGC 0.0000499 0.55539 2.62467
5 1KNY APC 0.02515 0.40313 3.16206
6 1CZA GLC 0.0002041 0.52346 3.41207
7 2UYT LRH 0.004139 0.40069 3.41207
8 2UYT ADP 0.004139 0.40069 3.41207
9 4NZ6 DLY 0.01774 0.42832 3.51438
10 2V57 PRL 0.02921 0.41267 3.68421
11 3O8M GLC 0.00002869 0.56039 3.93701
12 3O8M BGC 0.00002869 0.56039 3.93701
13 4LC1 GDP 0.03242 0.40448 4.1543
14 1WOQ BGC 0.0000002205 0.43381 5.24345
15 3G5N PB2 0.04631 0.41008 5.24934
16 1TE2 PGA 0.03181 0.41603 5.30973
17 4JWX 1N4 0.04452 0.40466 5.35714
18 5F7R GLC GLC 0.000002224 0.45369 9.18635
19 1MFA GLA MMA ABE 0.03441 0.41399 11.811
20 1N13 AG2 0.04715 0.40357 26.9231
Pocket No.: 2; Query (leader) PDB : 5BRE; Ligand: 4UZ; 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: 5bre.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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