Receptor
PDB id Resolution Class Description Source Keywords
5BRD 2.4 Å EC: 2.7.1.2 CRYSTAL STRUCTURE OF TRYPANOSOMA CRUZI GLUCOKINASE IN COMPLE INHIBITOR BENZ-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
BG8 A:500;
B:500;
Valid;
Valid;
none;
none;
Ki = 32 uM
283.277 C13 H17 N O6 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 6 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 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....
50% 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....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BG8; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 BG8 1 1
2 OAK 0.557377 0.953488
3 4UZ 0.545455 0.891304
4 NGA 0.537037 0.906977
5 HSQ 0.537037 0.906977
6 A2G 0.537037 0.906977
7 BM3 0.537037 0.906977
8 NDG 0.537037 0.906977
9 NAG 0.537037 0.906977
10 NAG GAL UNU 0.519481 0.857143
11 SIZ 0.491525 0.866667
12 BGN 0.47541 0.8125
13 YX1 0.467742 0.629032
14 4V5 0.463768 0.913043
15 BZD 0.463768 0.82
16 9C1 0.460317 0.847826
17 STZ 0.460317 0.629032
18 JNB 0.416667 0.911111
Similar Ligands (3D)
Ligand no: 1; Ligand: BG8; Similar ligands found: 101
No: Ligand Similarity coefficient
1 GJB 0.9201
2 47X 0.9129
3 DX6 0.9030
4 LJ1 0.9001
5 XYP XYP 0.8950
6 GEN 0.8918
7 8WB 0.8912
8 6H2 0.8895
9 D64 0.8895
10 NPZ 0.8893
11 L2K 0.8893
12 G2V 0.8891
13 5VU 0.8884
14 M08 0.8868
15 IMK 0.8866
16 1Q4 0.8865
17 TH1 0.8855
18 H0V 0.8850
19 MQR 0.8836
20 68C 0.8827
21 LVY 0.8822
22 NAR 0.8816
23 DE7 0.8814
24 8GP 0.8807
25 4K2 0.8800
26 E92 0.8796
27 OA4 0.8791
28 E98 0.8788
29 3WN 0.8784
30 3WO 0.8784
31 C5Q 0.8782
32 MQS 0.8771
33 5S9 0.8771
34 6WR 0.8767
35 AP6 0.8763
36 G50 0.8760
37 B5A 0.8758
38 XYS XYS 0.8752
39 4JV 0.8752
40 6DQ 0.8744
41 7G0 0.8742
42 789 0.8731
43 8M5 0.8730
44 RGK 0.8726
45 6BK 0.8725
46 7FZ 0.8721
47 EMU 0.8714
48 XYP XYS 0.8711
49 6EL 0.8706
50 AGI 0.8700
51 Y27 0.8696
52 LU2 0.8692
53 Y70 0.8689
54 26C 0.8678
55 EF2 0.8678
56 EAT 0.8672
57 QEI 0.8665
58 5CK 0.8661
59 XYS XYP 0.8660
60 3WK 0.8660
61 2M7 0.8660
62 WCU 0.8653
63 C2M 0.8648
64 CBE 0.8648
65 CWE 0.8640
66 0OK 0.8625
67 SCE 0.8620
68 LZJ 0.8620
69 EES 0.8619
70 IMH 0.8615
71 4DE 0.8615
72 DFL 0.8613
73 7GP 0.8610
74 P2L 0.8609
75 HTE 0.8609
76 3WL 0.8601
77 TGW 0.8599
78 MQ1 0.8592
79 HUL 0.8590
80 16Z 0.8585
81 42R 0.8581
82 6WU 0.8576
83 7EL 0.8576
84 EI1 0.8573
85 6GP 0.8571
86 0ON 0.8564
87 XYP XDN 0.8564
88 92O 0.8557
89 1V3 0.8554
90 AJ6 0.8550
91 O9Z 0.8548
92 IGP 0.8547
93 BIE 0.8540
94 AX1 0.8538
95 68B 0.8537
96 BXS 0.8532
97 QRP 0.8528
98 ZAR 0.8527
99 5NN 0.8518
100 CDJ 0.8513
101 QUE 0.8508
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5BRE; Ligand: 4UZ; 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: 5bre.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5BRE; Ligand: 4UZ; 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: 5bre.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
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