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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 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: 76
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 0.697674 0.918367
4 ASP ASP TRP ASN TRP GLU VAL GLU ASP 0.639175 0.882353
5 ASP TRP GLU ILE VAL 0.635417 0.823529
6 LYS TRP LYS 0.597701 0.769231
7 ASP GLU ASP LYS TRP ASP ASP PHE 0.578431 0.826923
8 LYS TRP 0.559524 0.764706
9 ACE GLU TRP TRP TRP 0.539326 0.8
10 SER ARG ARG TRP ARG ARG TRP ASN ARG 0.533333 0.737705
11 GLU LEU ASP LYS TRP ALA ASN 0.521739 0.818182
12 ALA LEU ASP LYS TRP ASP 0.514286 0.781818
13 PCA ASN TRP 0.5 0.897959
14 ARG LEU TRP SER 0.495238 0.634921
15 TYR GLU TRP 0.494845 0.803922
16 TRP GLY 0.493827 0.795918
17 GLU ASN ASP LYS TRP ALA SER 0.487179 0.818182
18 TRP GLU GLU LEU 0.484211 0.803922
19 ASP ASN ARG LEU GLY LEU VAL TYR TRP PHE 0.480392 0.754717
20 ALA SER ASN GLU ASN TRP GLU THR MET 0.478632 0.75
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 SER TRP PHE GLN THR ASP LEU 0.467213 0.77193
26 ILE ASP TRP PHE ASP GLY LYS ASP 0.463415 0.754386
27 SER TRP PHE PRO 0.462963 0.666667
28 ASP SER TRP LYS ASP GLY CYS TYR 0.460938 0.733333
29 GLU GLN ASP LYS TRP ALA SER 0.458333 0.767857
30 TYR TRP ALA ALA ALA ALA 0.456311 0.75
31 TRP ASN TRP PHE ASP ILE THR ASN LYS 0.456 0.833333
32 GLU LEU ASP HOX TRP ALA SER 0.454545 0.741379
33 PCA GLN TRP 0.45 0.82
34 GM6 0.446809 0.616667
35 ASN GLN DPR TRP GLN 0.444444 0.724138
36 GLU LEU ASP ORN TRP ALA SER 0.441667 0.754386
37 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.440678 0.677419
38 GLU LEU ASP HIS TRP ALA SER 0.439024 0.77193
39 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.439024 0.758621
40 GLU LEU ASP LYS TRP ALA SER 0.438017 0.741379
41 GLY SER ASP PRO TRP LYS 0.438017 0.709677
42 R38 0.436782 0.705882
43 R59 0.436782 0.705882
44 ALA LEU ASP LYS TRP ALA SER 0.435897 0.741379
45 ASN GLN LEU ALA TRP PHE ASP THR ASP LEU 0.435115 0.814815
46 ASN ASP TRP LEU LEU PRO SER TYR 0.431655 0.642857
47 LEU LEU GLU LEU ASP LYS TRP ALA NH2 0.428571 0.763636
48 SER LEU LEU MET TRP ILE THR GLN LEU 0.428571 0.709677
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 GLU GLY LYS GLU 0.423077 0.724138
55 ILE ASP TRP PHE ASP GLY LYS GLU 0.423077 0.754386
56 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.421488 0.671875
57 LTN 0.421053 0.711111
58 PCA LYS TRP 0.419048 0.759259
59 VAL CYS TRP GLY GLU LEU MET ASN LEU 0.416667 0.762712
60 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.412698 0.666667
61 ASP PHE 0.4125 0.733333
62 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.411765 0.692308
63 GLN GLU GLU TRP SEP THR VAL MET 0.410853 0.647059
64 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.410853 0.758621
65 SER LEU LEU MET TRP ILE THR GLN ALA 0.410853 0.709677
66 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.409091 0.775862
67 THR SER THR THR SER VAL ALA SER SER TRP 0.40708 0.796296
68 PRO ALA TRP ASP GLU THR ASN LEU 0.406015 0.75
69 TRP LEU PHE VAL GLN ARG ASP SER LYS GLU 0.405941 0.76
70 DTR 0.405063 0.673913
71 TRP 0.405063 0.673913
72 GLY GLU GLU TRP GLY PRO TRP VAL NH2 0.403226 0.650794
73 SER SER VAL VAL GLY VAL TRP TYR LEU 0.401575 0.745763
74 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.40146 0.703125
75 ABA SER LEU TRP ASN GLY PRO HIS LEU 0.401408 0.661765
76 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 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: 44
This union binding pocket(no: 1) in the query (biounit: 4tr9.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 5ULJ 0WD 1.08401
2 5Z20 OXM 1.15942
3 6FCX FAD 1.62602
4 2OO0 PLP 2.16802
5 1T5C ADP 2.5788
6 6HTO MET 2.71003
7 6HTO 5AD 2.71003
8 1KEV NDP 2.849
9 5Z2L NDP 2.85714
10 1J2Z SOG 2.96296
11 5Z21 OXM 3.07263
12 4BUY F37 3.33333
13 4XDZ NDP 3.49854
14 3C3N FMN 3.52564
15 3GLC R5P 3.72881
16 2D4V NAD 3.79404
17 4IXW IXW 4.33071
18 1I1N SAH 4.42478
19 3MN7 ATP 4.60705
20 3FGZ BEF 4.6875
21 2GCG DGY 4.84848
22 4UTG ANP 4.87805
23 4POO SAM 4.87805
24 4CQM NAP 4.91803
25 4PYA 2X3 4.96894
26 1XKD NAP 5.14905
27 2ZRU FMN 5.16304
28 4XYM COA 5.42005
29 1KC7 PPR 5.69106
30 4Q4K FMN 5.88235
31 4MSG 2C6 5.99078
32 5E4R NAP 6.73469
33 2XZ9 PYR 6.79012
34 2OKL BB2 7.02703
35 5YJS SAL 7.85908
36 2C29 DQH 8.01187
37 2C29 NAP 8.01187
38 1OVD FMN 8.03859
39 1OVD ORO 8.03859
40 3QKD HI0 8.28729
41 2NVA PL2 8.94309
42 1JG3 ADN 9.3617
43 4OUE IPT 9.4851
44 5DM1 5D7 10.1124
Pocket No.: 2; Query (leader) PDB : 4TR9; Ligand: ASP TRP ASN; Similar sites found with APoc: 6
This union binding pocket(no: 2) in the query (biounit: 4tr9.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 2ZFZ ARG None
2 5WS9 ATP 2.43902
3 4POS NAG SIA GAL 2.8777
4 2C6Q NDP 3.4188
5 3TUR DGL 3.83275
6 2B4Q NAP 3.98551
Pocket No.: 3; Query (leader) PDB : 4TR9; Ligand: ASP TRP ASN; Similar sites found with APoc: 7
This union binding pocket(no: 3) in the query (biounit: 4tr9.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 3B12 FAH 3.28947
2 2J8Z NAP 3.9548
3 1ZAP A70 4.67836
4 4EA7 JB2 6.81818
5 4EA7 COA 6.81818
6 2BP1 NDP 11.3889
7 6GL8 F3Q 12.2093
Pocket No.: 4; Query (leader) PDB : 4TR9; Ligand: 38D; Similar sites found with APoc: 38
This union binding pocket(no: 4) in the query (biounit: 4tr9.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 2GN4 UD1 2.03488
2 4QAC KK3 2.76498
3 1KZL CRM 2.88462
4 5KF6 NAD 2.98103
5 5C03 AGS 2.98103
6 5XGX DAS DLY 2.98103
7 4CYI ATP 2.98103
8 1QPB PYM 2.98103
9 3VSV XYS 3.25203
10 3IWJ NAD 3.25203
11 2Y4O DLL 3.25203
12 4QC6 30N 3.35196
13 1H0H 2MD 3.52304
14 6H21 UD1 3.76812
15 1I36 NAP 3.78788
16 2OAT PFM 4.33604
17 1Y2W NAG 4.92958
18 4PJ3 ANP 5.14905
19 4YAG NAI 5.19031
20 4H2D FMN 5.45455
21 5BW4 SAM 6.36704
22 4GLL NAD 6.52819
23 4OKZ 3E9 6.57534
24 2OFE NAG 7.04225
25 4Z2S NDG 7.04225
26 4Z2S NAG 7.04225
27 2OFD NGA 7.04225
28 1L2T ATP 7.65957
29 6H3O FAD 8.13008
30 4G6I RS3 8.40108
31 4B5P ACO 9
32 6APL C5P 9.21409
33 5N0L ILE 9.43396
34 1RM4 NDP 10.089
35 1YRE COA 10.1523
36 5AO7 NAG 10.5691
37 4HKP 16B 10.5769
38 2WE5 ADP 10.6452
Pocket No.: 5; Query (leader) PDB : 4TR9; Ligand: 38D; Similar sites found with APoc: 16
This union binding pocket(no: 5) in the query (biounit: 4tr9.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 3HQP ATP 1.62602
2 3CQD ATP 2.589
3 1SQI 869 3.05344
4 1UNB PN1 3.25203
5 1UNB AKG 3.25203
6 4U0W 16G 3.65854
7 3NW7 LGV 4.88599
8 4WNP 3RJ 5.92335
9 1MLD CIT 6.36943
10 1EYN 2AN 6.50407
11 4HEQ FMN 6.84932
12 1E6E FAD 8.59375
13 4HKP TKW 10.5769
14 4GNI ATP 12.4661
15 2QCD U5P 12.6923
16 3F6R FMN 16.2162
Pocket No.: 6; Query (leader) PDB : 4TR9; Ligand: 38D; Similar sites found with APoc: 12
This union binding pocket(no: 6) in the query (biounit: 4tr9.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 1QNF HDF 1.62602
2 5ECP ATP 2.71003
3 5ECP JAA 2.71003
4 5ECP MET 2.71003
5 3VHH VHH 3.25203
6 1XXA ARG 3.84615
7 1XL8 OCB 4.06504
8 6DIO NAD 4.33604
9 5BNW 12V 5.14905
10 5D3X 4IP 7.18563
11 6B9P D0J 8.94309
12 4FMJ SIA 9.34256
Pocket No.: 7; Query (leader) PDB : 4TR9; Ligand: 38D; Similar sites found with APoc: 33
This union binding pocket(no: 7) in the query (biounit: 4tr9.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 1X0P FAD None
2 3D78 NBB None
3 3HAD NAD 1.62338
4 2R5V HHH 1.68067
5 3DER ALA LYS 1.73913
6 2WEI VGG 1.74216
7 1D0L BLG 1.89702
8 2TPS TPS 2.64317
9 3WDM ADN 2.68199
10 1JQI FAD 2.71003
11 1KTC NGA 3.25203
12 2HFN FMN 3.26797
13 3BZ3 YAM 3.62319
14 3GLC R5P 3.72881
15 1ZGD NAP 3.84615
16 5XFV FMN 3.89222
17 3ILR IXD 4.87805
18 3ILR SGN 4.87805
19 1Q19 APC 4.87805
20 2BYC FMN 5.83942
21 4E13 NAD 6.00707
22 5EY0 GTP 6.20438
23 2QO4 CHD 6.34921
24 4ZEV M6P 6.41892
25 1YKI FMN 6.91244
26 3R1Z ALA DGL 7.04607
27 5WRE 7TL 7.09677
28 1TKK ALA GLU 7.10383
29 1OVD FMN 8.03859
30 1OVD ORO 8.03859
31 3QF7 ANP 8.76712
32 2RHQ GAX 9.4851
33 6DVH FMN 9.7561
Pocket No.: 8; Query (leader) PDB : 4TR9; Ligand: ASP TRP ASN; Similar sites found with APoc: 2
This union binding pocket(no: 8) in the query (biounit: 4tr9.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 1O5O U5P 10.4072
2 1MID LAP 12.0879
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