Receptor
PDB id Resolution Class Description Source Keywords
1RL4 2.18 Å EC: 3.5.1.31 PLASMODIUM FALCIPARUM PEPTIDE DEFORMYLASE COMPLEX WITH INHIB PLASMODIUM FALCIPARUM CRYSTAL ENGINEERING DRUG DESIGN MALARIA PDF PEPTIDE DEFOPLASMODIUM HYDROLASE
Ref.: AN IMPROVED CRYSTAL FORM OF PLASMODIUM FALCIPARUM P DEFORMYLASE. PROTEIN SCI. V. 13 1155 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BL5 A:501;
B:1501;
Valid;
Valid;
none;
none;
ic50 = 130 nM
694.95 C38 H62 N8 O4 CCCC[...
BRR A:401;
B:1401;
Valid;
Valid;
none;
none;
submit data
189.209 C8 H15 N O4 CCCC[...
CO A:301;
B:1301;
Part of Protein;
Part of Protein;
none;
none;
submit data
58.933 Co [Co+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1RL4 2.18 Å EC: 3.5.1.31 PLASMODIUM FALCIPARUM PEPTIDE DEFORMYLASE COMPLEX WITH INHIB PLASMODIUM FALCIPARUM CRYSTAL ENGINEERING DRUG DESIGN MALARIA PDF PEPTIDE DEFOPLASMODIUM HYDROLASE
Ref.: AN IMPROVED CRYSTAL FORM OF PLASMODIUM FALCIPARUM P DEFORMYLASE. PROTEIN SCI. V. 13 1155 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1RL4 ic50 = 130 nM BL5 C38 H62 N8 O4 CCCC[C@@H]....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1RL4 ic50 = 130 nM BL5 C38 H62 N8 O4 CCCC[C@@H]....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 1G2A ic50 = 10 nM BB2 C19 H35 N3 O5 CCCCC[C@H]....
2 1BS8 - MET ALA SER n/a n/a
3 2AI8 ic50 = 0.16 uM SB7 C10 H15 N O2 c1ccc(cc1)....
4 1G27 ic50 = 7 nM BB1 C16 H31 N3 O4 CCCC[C@H](....
5 1LRU - BB2 C19 H35 N3 O5 CCCCC[C@H]....
6 1BS6 - MET ALA SER n/a n/a
7 2EW6 ic50 = 10.8 uM Y13 C17 H17 N O4 c1cc(ccc1C....
8 2EW5 ic50 = 1.25 uM Y12 C21 H21 N O5 CC(=O)Oc1c....
9 3UWB ic50 = 10 nM BB2 C19 H35 N3 O5 CCCCC[C@H]....
10 1RL4 ic50 = 130 nM BL5 C38 H62 N8 O4 CCCC[C@@H]....
11 1S17 ic50 < 5 nM GNR C10 H10 N2 O3 S c1ccc2c(c1....
12 1IX1 - BB2 C19 H35 N3 O5 CCCCC[C@H]....
13 4DR9 ic50 = 10 nM BB2 C19 H35 N3 O5 CCCCC[C@H]....
14 3M6Q Kd = 48 nM BB2 C19 H35 N3 O5 CCCCC[C@H]....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BL5; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 BL5 1 1
Ligand no: 2; Ligand: BRR; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 BRR 1 1
2 BB1 0.481481 0.696429
Similar Ligands (3D)
Ligand no: 1; Ligand: BL5; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: BRR; Similar ligands found: 38
No: Ligand Similarity coefficient
1 AQK 0.9340
2 AQQ 0.9318
3 CIT 0.9092
4 NQM 0.9078
5 HCA 0.9050
6 FLC 0.9023
7 HCT 0.9021
8 ICT 0.9006
9 EKN 0.8989
10 G88 0.8947
11 NFQ 0.8938
12 TRC 0.8931
13 NIG 0.8910
14 NLG 0.8896
15 GLY LEU 0.8885
16 ALA ZGL 0.8875
17 5XW 0.8857
18 GLY ASP 0.8837
19 AOR 0.8831
20 AVO 0.8828
21 VPR 0.8823
22 GLY MET 0.8821
23 NLQ 0.8809
24 HJ7 0.8801
25 TRA 0.8795
26 CDT 0.8771
27 ASF 0.8727
28 DY8 0.8713
29 G01 0.8698
30 ALA LYS 0.8692
31 NCD 0.8690
32 P8D 0.8671
33 ALA LEU 0.8661
34 C26 0.8643
35 AME 0.8626
36 ALA DGL 0.8613
37 0FA 0.8595
38 3MV 0.8565
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1RL4; Ligand: BRR; Similar sites found with APoc: 12
This union binding pocket(no: 1) in the query (biounit: 1rl4.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1Q1Y BB2 31.9372
2 3E3U NVC 42.5532
3 3G5K BB2 43.1694
4 3G5K BB2 43.1694
5 3G5K BB2 43.1694
6 3G5K BB2 43.1694
7 4JE7 BB2 44.1489
8 4JE7 BB2 44.1489
9 2OKL BB2 47.027
10 2OKL BB2 47.027
11 1LQY BB2 49.4565
12 4EOX 0S5 49.4681
Pocket No.: 2; Query (leader) PDB : 1RL4; Ligand: BL5; 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: 1rl4.bio2) has 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1RL4; Ligand: BRR; Similar sites found with APoc: 3
This union binding pocket(no: 3) in the query (biounit: 1rl4.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 3E3U NVC 42.5532
2 1LQY BB2 49.4565
3 4EOX 0S5 49.4681
Pocket No.: 4; Query (leader) PDB : 1RL4; Ligand: BL5; 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: 1rl4.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
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