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([...
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 12 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 7 families.
1 4TR9 - 38D C14 H10 Cl2 N2 O3 c1cc(c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ASP TRP ASN; Similar ligands found: 84
No: Ligand ECFP6 Tc MDL keys Tc
1 ASP TRP ASN 1 1
2 GLU ASP ASN ASP TRP ASN 1 1
3 MET ASN TRP ASN ILE 0.662791 0.918367
4 LYS TRP LYS 0.6375 0.764706
5 ASP ASP TRP ASN TRP GLU VAL GLU ASP 0.631579 0.882353
6 ASP TRP GLU ILE VAL 0.621053 0.803922
7 ASP GLU ASP LYS TRP ASP ASP PHE 0.587629 0.823529
8 LYS TRP 0.5625 0.74
9 ACE GLU TRP TRP TRP 0.551724 0.8
10 ASP ASN TRP GLN ASN GLY THR SER 0.54955 0.818182
11 GLU LEU ASP LYS TRP ALA ASN 0.546296 0.833333
12 SER ARG ARG TRP ARG ARG TRP ASN ARG 0.544554 0.737705
13 ALA LEU ASP LYS TRP ASP 0.540816 0.777778
14 ARG LEU TRP SER 0.51 0.634921
15 GLU ASN ASP LYS TRP ALA SER 0.509091 0.818182
16 TYR GLU TRP 0.505263 0.784314
17 PCA ASN TRP 0.505263 0.897959
18 ASP ASN ARG LEU GLY LEU VAL TYR TRP PHE 0.5 0.735849
19 TRP GLY 0.493671 0.734694
20 GLU ALA ASP LYS TRP GLN SER 0.491071 0.767857
21 MET ASP TRP ASN MET HIS ALA ALA 0.487179 0.789474
22 TRP GLU GLU LEU 0.483871 0.784314
23 GLU GLN ASP LYS TRP ALA SER 0.477876 0.767857
24 GM6 0.472527 0.616667
25 ACE ASN PRO ASP TRP ASP PHE ASN NH2 0.469027 0.849057
26 ALA SER ASN GLU ASN TRP GLU THR MET 0.465517 0.75
27 TYR TRP ALA ALA ALA ALA 0.465347 0.730769
28 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.464286 0.677419
29 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.46281 0.6875
30 SER TRP PHE PRO 0.462264 0.650794
31 ILE ASP TRP PHE ASP GLY LYS ASP 0.462185 0.736842
32 GLY SER ASP PRO TRP LYS 0.46087 0.693548
33 GLU LEU ASP HOX TRP ALA SER 0.457627 0.741379
34 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.457627 0.741379
35 GLU LEU ASP LYS TRP ALA SER 0.45614 0.724138
36 ASP SER LYS ASP VAL LYS GLU TRP TYR VAL ZN 0.456 0.661538
37 ALA LEU ASP LYS TRP ALA SER 0.454545 0.724138
38 PCA GLN TRP 0.454545 0.82
39 GLU LEU ASP HIS TRP ALA SER 0.453782 0.754386
40 GLU LEU ASP ORN TRP ALA SER 0.448276 0.736842
41 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.448276 0.666667
42 TRP ASN TRP PHE ASP ILE THR ASN LYS 0.448 0.833333
43 R59 0.447059 0.705882
44 R38 0.447059 0.705882
45 GLU LEU GLU LYS TRP ALA SER 0.446429 0.677966
46 ACE ASN TRP GLU THR PHE 0.444444 0.849057
47 ASN GLN LEU ALA TRP PHE ASP THR ASP LEU 0.440945 0.814815
48 GLU LEU ASP LYS TRP ALA GLY 0.438596 0.732143
49 LTN 0.432432 0.711111
50 PCA LYS TRP 0.431373 0.754717
51 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.431034 0.671875
52 TRP PRO TRP 0.424242 0.644068
53 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.424 0.775862
54 ASN ASP TRP LEU LEU PRO SER TYR 0.423358 0.642857
55 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.422764 0.741379
56 LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS 0.422222 0.6875
57 ILE ASP TRP PHE ASP GLY LYS GLU 0.420635 0.736842
58 ILE ASP TRP PHE GLU GLY LYS GLU 0.420635 0.706897
59 ALA TRP LEU PHE GLU ALA 0.419643 0.784314
60 SER LEU LEU MET TRP ILE THR GLN LEU 0.419355 0.709677
61 ARG ARG ARG ARG SER TRP TYR 0.417391 0.65625
62 ASP SER TRP LYS ASP GLY CYS TYR 0.416667 0.672131
63 TRP 0.415584 0.673913
64 DTR 0.415584 0.673913
65 SER LEU LEU MET TRP ILE THR GLN CYS 0.414062 0.709677
66 SER LEU LEU MET TRP ILE THR GLN SER 0.412698 0.709677
67 GLN ALA SER GLN GLU VAL LYS ASN TRP 0.412698 0.775862
68 8LR GLY TRP TYR XSN 0.41129 0.628571
69 SER SER VAL VAL GLY VAL TRP TYR LEU 0.41129 0.728814
70 ALA LEU ASP LYS TRP GLN ASN 0.411215 0.759259
71 TRP LEU PHE VAL GLN ARG ASP SER LYS GLU 0.411111 0.765957
72 SER SER VAL ILE GLY VAL TRP TYR LEU 0.410853 0.716667
73 ALA ALA TRP LEU PHE GLU ALA 0.410256 0.784314
74 VAL CYS TRP GLY GLU LEU MET ASN LEU 0.407692 0.762712
75 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.40625 0.6875
76 ASP PHE 0.405063 0.666667
77 GLN GLU GLU TRP SEP THR VAL MET 0.404762 0.632353
78 ACE TRP HIS THR ALA NH2 NH2 0.40367 0.773585
79 LYS GLN TRP ASP ASN TYR GLU PTR ILE TRP 0.402778 0.692308
80 LSW 0.401961 0.703704
81 X95 0.401961 0.703704
82 THR SER THR THR SER VAL ALA SER SER TRP 0.401786 0.777778
83 LEU LEU GLU LEU ASP LYS TRP ALA NH2 0.401639 0.759259
84 MET LEU TRP GLY TYR LEU GLN TYR VAL 0.4 0.640625
Ligand no: 2; Ligand: 38D; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 38D 1 1
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: 19
This union binding pocket(no: 1) in the query (biounit: 4tr9.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2OO0 PLP 0.009235 0.40155 2.16802
2 1KEV NDP 0.01793 0.41146 2.849
3 4BUY F37 0.01908 0.40434 3.33333
4 3GLC R5P 0.0006287 0.45723 3.72881
5 2D4V NAD 0.01002 0.41515 3.79404
6 1I1N SAH 0.01515 0.40789 4.42478
7 3MN7 ATP 0.0146 0.40142 4.60705
8 4POO SAM 0.01342 0.40622 4.87805
9 1XKD NAP 0.01642 0.40621 5.14905
10 2ZRU FMN 0.03159 0.40132 5.16304
11 4Q4K FMN 0.01538 0.40485 5.88235
12 4MSG 2C6 0.02084 0.40824 5.99078
13 5E4R NAP 0.02324 0.40019 6.73469
14 1OVD ORO 0.03101 0.40172 8.03859
15 1OVD FMN 0.03101 0.40172 8.03859
16 3QKD HI0 0.01419 0.402 8.28729
17 4IEH 1E9 0.01558 0.40165 8.87574
18 1JG3 ADN 0.01735 0.40634 9.3617
19 5DM1 5D7 0.02163 0.41241 10.1124
Pocket No.: 2; Query (leader) PDB : 4TR9; Ligand: ASP TRP ASN; Similar sites found: 3
This union binding pocket(no: 2) in the query (biounit: 4tr9.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4XDZ NDP 0.0113 0.41123 3.49854
2 3TUR DGL 0.01994 0.40058 3.83275
3 2B4Q NAP 0.02206 0.4025 3.98551
Pocket No.: 3; Query (leader) PDB : 4TR9; Ligand: ASP TRP ASN; Similar sites found: 2
This union binding pocket(no: 3) in the query (biounit: 4tr9.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1ZAP A70 0.01916 0.40425 4.67836
2 2BP1 NDP 0.03031 0.40019 11.3889
Pocket No.: 4; Query (leader) PDB : 4TR9; Ligand: 38D; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4TR9; Ligand: 38D; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4TR9; Ligand: 38D; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4TR9; Ligand: 38D; Similar sites found: 14
This union binding pocket(no: 7) in the query (biounit: 4tr9.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1X0P FAD 0.01653 0.40383 None
2 3ILR SGN 0.04837 0.41265 4.87805
3 3ILR IXD 0.04837 0.41265 4.87805
4 1Q19 APC 0.02545 0.40607 4.87805
5 3TYZ XHP 0.02899 0.4027 5.35714
6 3TYZ PAB 0.03253 0.4027 5.35714
7 4ZEV M6P 0.009735 0.41846 6.41892
8 1YKI FMN 0.03595 0.40554 6.91244
9 3R1Z ALA DGL 0.01506 0.40749 7.04607
10 1OVD FMN 0.03869 0.40915 8.03859
11 1OVD ORO 0.03869 0.40915 8.03859
12 3QF7 ANP 0.01947 0.41892 8.76712
13 5AO7 NAG 0.02068 0.41338 10.5691
14 5AO7 AH0 NAG 0.0221 0.41338 10.5691
Pocket No.: 8; Query (leader) PDB : 4TR9; Ligand: ASP TRP ASN; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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