Receptor
PDB id Resolution Class Description Source Keywords
5T8U 2.32 Å EC: 2.7.7.63 CRYSTAL STRUCTURE OF P. FALCIPARUM LIPL1 IN COMPLEX LIPOATE PLASMODIUM FALCIPARUM LIPOYLATION LIGASE
Ref.: CRYSTAL STRUCTURE OF LIPOATE-BOUND LIPOATE LIGASE 1 FROM PLASMODIUM FALCIPARUM. PROTEINS V. 85 1777 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LPA B:401;
A:401;
Valid;
Valid;
none;
none;
submit data
206.326 C8 H14 O2 S2 C1CSS...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5T8U 2.32 Å EC: 2.7.7.63 CRYSTAL STRUCTURE OF P. FALCIPARUM LIPL1 IN COMPLEX LIPOATE PLASMODIUM FALCIPARUM LIPOYLATION LIGASE
Ref.: CRYSTAL STRUCTURE OF LIPOATE-BOUND LIPOATE LIGASE 1 FROM PLASMODIUM FALCIPARUM. PROTEINS V. 85 1777 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5T8U - LPA C8 H14 O2 S2 C1CSS[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 1 families.
1 5T8U - LPA C8 H14 O2 S2 C1CSS[C@@H....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4TVY - 37R C17 H18 N2 O4 c1cc2c(cc1....
2 3A7R - LAQ C18 H26 N5 O8 P S2 c1nc(c2c(n....
3 5T8U - LPA C8 H14 O2 S2 C1CSS[C@@H....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: LPA; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 LPB 1 1
2 LPA 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5T8U; Ligand: LPA; Similar sites found: 79
This union binding pocket(no: 1) in the query (biounit: 5t8u.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5HWV MBN 0.003463 0.40497 None
2 4FFG 0U8 0.01255 0.41017 1.94444
3 1YFS ALA 0.01695 0.40449 1.94444
4 3LJU IP9 0.008791 0.42187 2.22222
5 4M26 AKG 0.008939 0.41854 2.22222
6 2Y6Q I7T 0.04947 0.40304 2.22222
7 5XDT MB3 0.005082 0.44135 2.27273
8 3A5Y KAA 0.01362 0.40963 2.31884
9 2VDF OCT 0.0004482 0.472 2.37154
10 3KRR DQX 0.04007 0.41599 2.37288
11 5IXH OTP 0.02931 0.41091 2.48447
12 4LOO SB4 0.008837 0.40838 2.5
13 3B6R ADP 0.00451 0.40022 2.5
14 1V3S ATP 0.01541 0.40066 2.58621
15 1S7G APR 0.03351 0.40026 2.7668
16 5MRH Q9Z 0.007075 0.41523 2.77778
17 3OV6 MK0 0.02128 0.40676 2.77778
18 1M15 ADP 0.03205 0.40124 2.77778
19 1M15 ARG 0.03205 0.40124 2.77778
20 3EFS BTN 0.0002106 0.44121 3.00429
21 1I0B PEL 0.01742 0.41401 3.01205
22 4KBA 1QM 0.01362 0.40145 3.02115
23 3ZJX BOG 0.0003204 0.49119 3.11419
24 5D9G GLU ASN LEU TYR PHE GLN 0.01034 0.40726 3.25203
25 4QWT ACD 0.01363 0.41107 3.3046
26 4WOE ADP 0.001602 0.45678 3.33333
27 2VBF TPP 0.0254 0.40172 3.33333
28 5W10 CMP 0.01043 0.4069 3.58974
29 5GWE GWM 0.01423 0.40053 3.61111
30 2HK9 SKM 0.01173 0.41158 3.63636
31 1NKI PPF 0.01254 0.40772 3.7037
32 4RYV ZEA 0.00607 0.41381 3.87097
33 2G30 ALA ALA PHE 0.0002856 0.49903 3.87597
34 4POO SAM 0.02012 0.40139 4
35 5V3D FCN 0.005204 0.42878 4.13793
36 5KJW 53C 0.00869 0.42017 4.16667
37 5TV6 PML 0.004626 0.40222 4.16667
38 4DSU BZI 0.003412 0.43861 4.2328
39 4OWK NGA 0.02538 0.4112 4.34783
40 3ZG6 APR 0.01377 0.4047 4.39189
41 1Y7P RIP 0.003424 0.42853 4.4843
42 2J5B TYE 0.01186 0.41087 4.5977
43 4FE2 AIR 0.007669 0.40902 4.70588
44 2PNC CLU 0.01425 0.40948 5
45 4CJN QNZ 0.01466 0.40802 5
46 5L2J 70E 0.03518 0.42141 5.10204
47 5L2J 6UL 0.03348 0.42141 5.10204
48 2GQS C2R 0.002928 0.4161 5.48523
49 5H9Y BGC BGC BGC BGC 0.005068 0.41539 6.11111
50 3G5D 1N1 0.02395 0.42335 6.29371
51 1U6R ADP 0.004558 0.42185 6.38889
52 2QHV OC9 0.0002428 0.4859 6.66667
53 1LSH PLD 0.01543 0.41245 6.89655
54 3RG9 WRA 0.04138 0.4005 7.08333
55 4DQ2 BTX 0.01012 0.44864 7.31707
56 3JU6 ANP 0.007857 0.41783 7.5
57 5EK3 5PK 0.008345 0.41176 7.77778
58 5TCI MLI 0.01005 0.4116 7.77778
59 5J75 6GQ 0.00935 0.40308 8.33333
60 5F7Y GLC GAL NAG GAL FUC A2G 0.009485 0.40054 8.33333
61 1WPY BTN 0.0001332 0.40458 8.51064
62 3G08 FEE 0.01873 0.42898 9.09091
63 1EX7 5GP 0.01047 0.41163 9.13978
64 3ZO7 K6H 0.01295 0.4025 9.57447
65 3L9R L9Q 0.02887 0.40353 10.2041
66 3L9R L9R 0.03481 0.40247 10.2041
67 5FQK 6NT 0.01525 0.40528 10.4089
68 5UIU 8CG 0.004645 0.43815 10.5263
69 1KGI T4A 0.003149 0.43877 11.0236
70 1VBO MAN MAN MAN 0.007135 0.41987 12.0805
71 1VBO MAN 0.01053 0.40706 12.0805
72 4F9C 0SX 0.006071 0.41395 12.5
73 1HXD BTN 0.0002579 0.42913 13.0841
74 4XMF HSM 0.001665 0.46443 14.6739
75 2QHS OCA 0.0002428 0.47951 14.7679
76 4L2I NAD 0.04808 0.40217 15.896
77 1NCQ W11 0.0006585 0.4194 16.1765
78 2ART LPA AMP 0.00000000006725 0.51077 48.855
79 2E5A LAQ 0.000000001006 0.76241 49.5677
Pocket No.: 2; Query (leader) PDB : 5T8U; Ligand: LPA; Similar sites found: 20
This union binding pocket(no: 2) in the query (biounit: 5t8u.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1HZP DAO 0.04516 0.4003 1.49254
2 4KOT CE3 0.02832 0.40802 1.85185
3 5M67 3D1 0.02516 0.42002 1.94444
4 5M67 ADE 0.02539 0.41981 1.94444
5 5M67 NAD 0.02985 0.41612 1.94444
6 5XDT ZI7 0.02296 0.40135 2.27273
7 4OCJ NDG 0.03594 0.40176 2.5
8 5M0T AKG 0.01893 0.40011 3.7415
9 1QG6 TCL 0.03652 0.40763 4.21456
10 1QG6 NAD 0.03652 0.40763 4.21456
11 3E9I XAH 0.02033 0.40652 4.72222
12 4OYA 1VE 0.03976 0.41678 5
13 4USF 6UI 0.009321 0.40089 5.27778
14 3NW7 LGV 0.02854 0.41321 5.55556
15 1NB9 RBF 0.003328 0.45518 6.12245
16 1NB9 ADP 0.003328 0.45518 6.12245
17 4ZH7 FUC GAL NAG GAL FUC 0.004193 0.41163 6.38889
18 1NE7 16G 0.0107 0.41115 7.61246
19 4XIZ LPP 0.02056 0.40985 15.8824
20 4K55 H6P 0.01209 0.40665 25.8065
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