Receptor
PDB id Resolution Class Description Source Keywords
4TR9 2.11 Å EC: 4.1.2.13 TERNARY CO-CRYSTAL STRUCTURE OF FRUCTOSE-BISPHOSPHATE ALDOLA PLASMODIUM FALCIPARUM IN COMPLEX WITH TRAP AND A SMALL MOLEI NHIBITOR PLASMODIUM FALCIPARUM LYASE-LYASE INHIBITOR COMPLEX
Ref.: INHIBITION BY STABILIZATION: TARGETING THE PLASMODI FALCIPARUM ALDOLASE-TRAP COMPLEX. MALAR.J. V. 14 324 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ASP TRP ASN I:604;
K:604;
H:604;
J:604;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
432.413 n/a O=C([...
38D B:401;
K:701;
C:401;
A:401;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
325.147 C14 H10 Cl2 N2 O3 c1cc(...
ALA ALA SER LEU TYR GLU LYS LYS ALA ALA E:7;
 Invalid;
 none;
 submit data
1037.23 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4TR9 2.11 Å EC: 4.1.2.13 TERNARY CO-CRYSTAL STRUCTURE OF FRUCTOSE-BISPHOSPHATE ALDOLA PLASMODIUM FALCIPARUM IN COMPLEX WITH TRAP AND A SMALL MOLEI NHIBITOR PLASMODIUM FALCIPARUM LYASE-LYASE INHIBITOR COMPLEX
Ref.: INHIBITION BY STABILIZATION: TARGETING THE PLASMODI FALCIPARUM ALDOLASE-TRAP COMPLEX. MALAR.J. V. 14 324 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 4TR9 - 38D C14 H10 Cl2 N2 O3 c1cc(c(cc1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 4TR9 - 38D C14 H10 Cl2 N2 O3 c1cc(c(cc1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4TR9 - 38D C14 H10 Cl2 N2 O3 c1cc(c(cc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ASP TRP ASN; Similar ligands found: 79
No: Ligand ECFP6 Tc MDL keys Tc
1 ASP TRP ASN 1 1
2 GLU ASP ASN ASP TRP ASN 0.763158 1
3 ASP TRP GLU ILE VAL 0.635417 0.823529
4 LYS TRP LYS 0.597701 0.769231
5 MET ASN TRP ASN ILE 0.582418 0.918367
6 ASP ASN TRP GLN ASN GLY THR SER 0.5625 0.818182
7 ACE GLU TRP TRP TRP 0.539326 0.8
8 SER ARG ARG TRP ARG ARG TRP ASN ARG 0.533333 0.737705
9 GLU LEU ASP LYS TRP ALA ASN 0.521739 0.818182
10 ALA LEU ASP LYS TRP ASP 0.514286 0.781818
11 LYS TRP 0.505747 0.745098
12 PCA ASN TRP 0.5 0.897959
13 ASP ASP TRP ASN TRP GLU VAL GLU ASP 0.495238 0.882353
14 ARG LEU TRP SER 0.495238 0.634921
15 ASP ASN ARG LEU GLY LEU VAL TYR TRP PHE 0.490196 0.754717
16 GLU ASN ASP LYS TRP ALA SER 0.487179 0.818182
17 TRP GLU GLU LEU 0.484211 0.803922
18 ALA SER ASN GLU ASN TRP GLU THR MET 0.478632 0.75
19 ASP GLU ASP LYS TRP ASP ASP PHE 0.477064 0.826923
20 TRP GLY 0.47561 0.795918
21 MET ASP TRP ASN MET HIS ALA ALA 0.47541 0.789474
22 GLU ALA ASP LYS TRP GLN SER 0.474576 0.767857
23 ACE ASN PRO ASP TRP ASP PHE ASN NH2 0.469027 0.833333
24 ACE ASN TRP GLU THR PHE 0.469027 0.849057
25 ILE ASP TRP PHE ASP GLY LYS ASP 0.463415 0.754386
26 SER TRP PHE PRO 0.462963 0.666667
27 ASP SER TRP LYS ASP GLY CYS TYR 0.460938 0.733333
28 GLU GLN ASP LYS TRP ALA SER 0.458333 0.767857
29 TYR TRP ALA ALA ALA ALA 0.456311 0.75
30 TRP ASN TRP PHE ASP ILE THR ASN LYS 0.456 0.833333
31 GLU LEU ASP HOX TRP ALA SER 0.454545 0.741379
32 ARG ARG ARG ARG TRP ARG GLU ARG GLN 0.451327 0.724138
33 TYR GLU TRP 0.45 0.803922
34 PCA GLN TRP 0.45 0.82
35 GM6 0.446809 0.616667
36 ASN GLN DPR TRP GLN 0.444444 0.724138
37 GLU LEU ASP ORN TRP ALA SER 0.441667 0.754386
38 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.440678 0.677419
39 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.439024 0.758621
40 GLU LEU ASP HIS TRP ALA SER 0.439024 0.77193
41 GLU LEU ASP LYS TRP ALA SER 0.438017 0.741379
42 R59 0.436782 0.705882
43 R38 0.436782 0.705882
44 ALA LEU ASP LYS TRP ALA SER 0.435897 0.741379
45 ASN ASP TRP LEU LEU PRO SER TYR 0.431655 0.642857
46 ARG VAL LYS GLU LYS TYR GLN HIS LEU TRP 0.431193 0.807692
47 SER LEU LEU MET TRP ILE THR GLN LEU 0.428571 0.709677
48 VAL GLY LEU TRP LYS SER 0.427273 0.672414
49 SER LEU LEU MET TRP ILE THR GLN CYS 0.426357 0.709677
50 TRP PRO TRP 0.425743 0.661017
51 SER LEU LEU MET TRP ILE THR GLN SER 0.425197 0.709677
52 GLU LEU ASP LYS TRP ALA GLY 0.425 0.75
53 GLU LEU GLU LYS TRP ALA SER 0.425 0.694915
54 ILE ASP TRP PHE ASP GLY LYS GLU 0.423077 0.754386
55 ILE ASP TRP PHE GLU GLY LYS GLU 0.423077 0.724138
56 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.421488 0.671875
57 LTN 0.421053 0.711111
58 ALA TRP LEU PHE GLU ALA 0.421053 0.803922
59 PCA LYS TRP 0.419048 0.759259
60 GLY SER ASP PRO TRP LYS 0.418033 0.709677
61 VAL CYS TRP GLY GLU LEU MET ASN LEU 0.416667 0.762712
62 LYS GLN TRP LEU VAL TRP LEU PHE LEU 0.414062 0.719298
63 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.412698 0.666667
64 ALA ALA TRP LEU PHE GLU ALA 0.411765 0.803922
65 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.411765 0.692308
66 SER LEU LEU MET TRP ILE THR GLN ALA 0.410853 0.709677
67 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.410853 0.758621
68 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.409091 0.775862
69 THR SER THR THR SER VAL ALA SER SER TRP 0.40708 0.796296
70 PRO ALA TRP ASP GLU THR ASN LEU 0.406015 0.75
71 TRP LEU PHE VAL GLN ARG ASP SER LYS GLU 0.405941 0.76
72 DTR 0.405063 0.673913
73 TRP 0.405063 0.673913
74 ASN GLN LEU ALA TRP PHE ASP THR ASP LEU 0.40458 0.814815
75 SER SER VAL VAL GLY VAL TRP TYR LEU 0.401575 0.745763
76 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.40146 0.703125
77 LEU LEU TRP ASN GLY PRO ILE ALA VAL 0.40146 0.6875
78 ABA SER LEU TRP ASN GLY PRO HIS LEU 0.401408 0.661765
79 ARG ARG LYS TRP CIR ARG TRP HIS LEU 0.4 0.65625
Ligand no: 2; Ligand: 38D; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 38D 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: ASP TRP ASN; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: 38D; Similar ligands found: 90
No: Ligand Similarity coefficient
1 GK0 0.9161
2 AU6 0.9100
3 2ZT 0.9097
4 S16 0.9097
5 YH1 0.9053
6 A06 0.9046
7 BUN 0.9023
8 7SB 0.8996
9 YH2 0.8978
10 30Z 0.8977
11 HH7 0.8969
12 YH6 0.8963
13 658 0.8958
14 5RZ 0.8949
15 8XY 0.8946
16 5RV 0.8938
17 4B8 0.8933
18 CWP 0.8929
19 5RX 0.8926
20 68Q 0.8921
21 5RW 0.8919
22 9EG 0.8917
23 4AJ 0.8901
24 2TH 0.8889
25 C9G 0.8886
26 M62 0.8885
27 JPW 0.8875
28 N08 0.8874
29 1UA 0.8866
30 UUL 0.8862
31 8YW 0.8855
32 HCC 0.8850
33 5RY 0.8827
34 ZUF 0.8815
35 9PC 0.8809
36 1C6 0.8808
37 RO3 0.8802
38 P0F 0.8801
39 E8Z 0.8801
40 F91 0.8798
41 KWD 0.8794
42 6NF 0.8794
43 NNF 0.8794
44 WRB 0.8793
45 XEB 0.8787
46 4KN 0.8780
47 F5N 0.8779
48 5RU 0.8773
49 9M9 0.8772
50 0UA 0.8768
51 8MF 0.8760
52 9YD 0.8748
53 GP6 0.8744
54 GBJ 0.8742
55 JP8 0.8739
56 DN8 0.8738
57 4LB 0.8737
58 9P1 0.8736
59 AVQ 0.8735
60 YH4 0.8729
61 0U7 0.8724
62 QRN 0.8723
63 Y0R 0.8719
64 3TH 0.8716
65 W64 0.8716
66 SE5 0.8713
67 A46 0.8700
68 4A8 0.8699
69 YH5 0.8696
70 94M 0.8694
71 4F7 0.8692
72 20P 0.8685
73 C9J 0.8684
74 1VG 0.8683
75 MF5 0.8679
76 2X1 0.8672
77 6IP 0.8660
78 E65 0.8660
79 PIU 0.8649
80 H8B 0.8642
81 KKH 0.8640
82 3K1 0.8633
83 LZ3 0.8621
84 E98 0.8618
85 49Z 0.8610
86 K5D 0.8604
87 EX7 0.8596
88 WDT 0.8578
89 4ZW 0.8571
90 49G 0.8538
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4TR9; Ligand: ASP TRP ASN; 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: 4tr9.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4TR9; Ligand: ASP TRP ASN; 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: 4tr9.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4TR9; Ligand: ASP TRP ASN; 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: 4tr9.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4TR9; Ligand: 38D; 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: 4tr9.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4TR9; Ligand: 38D; 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: 4tr9.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4TR9; Ligand: 38D; 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: 4tr9.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4TR9; Ligand: 38D; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4tr9.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4TR9; Ligand: ASP TRP ASN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4tr9.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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