Receptor
PDB id Resolution Class Description Source Keywords
6i4i 1.9 Å NON-ENZYME: MOBILE CRYSTAL STRUCTURE OF PLASMODIUM FALCIPARUM ACTIN I (F54Y MUT THE MG-K-ADP-ALFN STATE PLASMODIUM FALCIPARUM HYDROLASE FILAMENTOUS GLIDEOSOME CYTOSKELETON CONTRACTIL
Ref.: ATOMIC VIEW INTO PLASMODIUM ACTIN POLYMERIZATION, A HYDROLYSIS, AND FRAGMENTATION. PLOS BIOL. V. 17 00315 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA G:201;
G:202;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
40.078 Ca [Ca+2...
ADP AF3 A:401;
 Valid;
 none;
 submit data
n/a n/a
MG A:403;
 Invalid;
 none;
 submit data
24.305 Mg [Mg+2...
SCN A:405;
 Invalid;
 none;
 submit data
58.082 C N S C(#N)...
K A:404;
A:406;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
39.098 K [K+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6I4E 1.22 Å NON-ENZYME: MOBILE CRYSTAL STRUCTURE OF PLASMODIUM FALCIPARUM ACTIN I IN THE MG PLASMODIUM FALCIPARUM HYDROLASE FILAMENTOUS GLIDEOSOME CYTOSKELETON CONTRACTIL
Ref.: ATOMIC VIEW INTO PLASMODIUM ACTIN POLYMERIZATION, A HYDROLYSIS, AND FRAGMENTATION. PLOS BIOL. V. 17 00315 2019
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 68 families.
1 6I4K - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 6I4F - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
3 6I4L - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 4CBW - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
5 5MVV - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
6 4CBU - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
7 6I4G - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
8 6I4J - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
9 6I4E - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
10 6I4D - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
11 6I4H - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
12 6I4I - ADP AF3 n/a n/a
70% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 59 families.
1 1NMD - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 1ESV - LAR C22 H31 N O5 S C[C@H]/1CC....
3 1EQY - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 1MDU - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
5 1C0G - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
6 1NLV - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
7 3CI5 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
8 3A5L - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
9 3A5M - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
10 1D4X - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
11 1DEJ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
12 3A5O - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
13 1NM1 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
14 3CIP - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
15 1C0F - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
16 3A5N - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
17 4CBX - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
18 6I4M - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
19 6I4K - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
20 6I4F - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
21 6I4L - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
22 4CBW - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
23 5MVV - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
24 4CBU - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
25 6I4G - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
26 6I4J - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
27 6I4E - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
28 6I4D - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
29 6I4H - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
30 6I4I - ADP AF3 n/a n/a
31 1T44 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
32 1YAG - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
33 1YVN - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
50% Homology Family (35)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 40 families.
1 1NMD - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 1ESV - LAR C22 H31 N O5 S C[C@H]/1CC....
3 1EQY - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 1MDU - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
5 1C0G - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
6 1NLV - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
7 3CI5 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
8 3A5L - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
9 3A5M - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
10 1D4X - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
11 1DEJ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
12 3A5O - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
13 1NM1 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
14 3CIP - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
15 1C0F - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
16 3A5N - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
17 4PKG - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
18 4PKH - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
19 4CBX - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
20 6I4M - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
21 6I4K - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
22 6I4F - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
23 6I4L - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
24 4CBW - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
25 5MVV - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
26 4CBU - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
27 6I4G - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
28 6I4J - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
29 6I4E - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
30 6I4D - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
31 6I4H - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
32 6I4I - ADP AF3 n/a n/a
33 1T44 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
34 1YAG - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
35 1YVN - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ADP AF3; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Ligands (3D)
Ligand no: 1; Ligand: ADP AF3; Similar ligands found: 38
No: Ligand Similarity coefficient
1 ADP AF3 1.0000
2 ATP 0.9964
3 ADP 0.9881
4 ANP 0.9867
5 AGS 0.9674
6 ADP MG 0.9663
7 7DD 0.9519
8 ACP 0.9456
9 GCP 0.9434
10 GTP 0.9408
11 GNP 0.9407
12 GDP 0.9391
13 GSP 0.9389
14 7DT 0.9373
15 GDP BEF 0.9370
16 DAT 0.9270
17 ATP MG 0.9252
18 BEF ADP 0.9233
19 GDP ALF 0.9225
20 ALF GDP 0.9189
21 9GM 0.9185
22 DTP 0.9091
23 GDP AF3 0.9086
24 ADX 0.9055
25 ADP ALF 0.9048
26 ADP BEF 0.9031
27 ADP VO4 0.9009
28 GDP MG 0.8983
29 DBG 0.8970
30 BEF GDP 0.8967
31 AU1 0.8823
32 GNH 0.8807
33 G5A 0.8739
34 DGI 0.8706
35 M7G 0.8679
36 APC 0.8583
37 CTP 0.8574
38 UTP 0.8554
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6I4E; Ligand: ADP; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 6i4e.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 5OBU ANP 6.29921
2 7BVZ ADP 8.20669
3 6SR6 ATP 11.1111
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