Receptor
PDB id Resolution Class Description Source Keywords
5W2P 2 Å EC: 2.3.1.41 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS KASA IN COMP 6U5 MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCTMC 107 / ERDMAN) BETA KETOACYL SYNTHASE I LIPID SYNTHESIS FATTY ACID BIOSYNTRANSFERASE
Ref.: SYNERGISTIC LETHALITY OF A BINARY INHIBITOR OF MYCO TUBERCULOSIS KASA. MBIO V. 9 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TCE A:508;
 Valid;
 none;
 submit data
250.186 C9 H15 O6 P C(CP(...
IPA A:505;
A:507;
A:506;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
60.095 C3 H8 O CC(C)...
NA A:504;
 Part of Protein;
 none;
 submit data
22.99 Na [Na+]
6U5 A:501;
A:502;
 Valid;
Valid;
 none;
none;
 submit data
267.347 C12 H17 N3 O2 S CCCCS...
GOL A:503;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5LD8 2.13 Å EC: 2.3.1.41 GSK3011724A COCRYSTALLISED WITH MYCOBACTERIUM TUBERCULOSIS H MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV) INHIBITOR COMPLEX KASA MYCOBACTERIUM TUBERCULOSIS TRANSF
Ref.: IDENTIFICATION OF KASA AS THE CELLULAR TARGET OF AN ANTI-TUBERCULAR SCAFFOLD. NAT COMMUN V. 7 12581 2016
Members (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 5W2P - 6U5 C12 H17 N3 O2 S CCCCS(=O)(....
2 4C71 Ki = 384 uM 7RD C14 H19 N3 O2 S C/C(=C[C@@....
3 4C6W - M7U C38 H75 O8 P CCCCCCCCCC....
4 6P9K - O6G C14 H17 N3 O2 S CCCCS(=O)(....
5 5LD8 Kd = 9 nM 6U5 C12 H17 N3 O2 S CCCCS(=O)(....
6 4C72 Ki = 8.2 uM TLG C12 H14 O3 S C/C(=C/[C@....
7 5W2S - KMG C12 H17 N3 O2 S CCCCS(=O)(....
8 4C6U Kd = 25.6 uM TLG C12 H14 O3 S C/C(=C/[C@....
9 4C6X Ki = 175.4 uM TLM C11 H14 O2 S CC1=C([C@@....
10 6P9M - O6J C15 H19 N3 O2 S CCCCCS(=O)....
11 4C70 Ki = 305 uM TLJ C13 H18 O2 S CCCC1=C([C....
12 2WGG - TLM C11 H14 O2 S CC1=C([C@@....
13 2WGE - TLM C11 H14 O2 S CC1=C([C@@....
14 5W2O - TCE C9 H15 O6 P C(CP(CCC(=....
15 5W2Q - 6U5 C12 H17 N3 O2 S CCCCS(=O)(....
16 6P9L - JFX C12 H16 F N3 O2 S Cc1c2cc(cc....
17 4C73 Ki = 12.1 uM TLH C12 H11 F3 O3 S C/C(=C[C@@....
18 4C6Z Ki = 357 uM TLE C12 H16 O2 S CCC1=C([C@....
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 5W2P - 6U5 C12 H17 N3 O2 S CCCCS(=O)(....
2 4C71 Ki = 384 uM 7RD C14 H19 N3 O2 S C/C(=C[C@@....
3 4C6W - M7U C38 H75 O8 P CCCCCCCCCC....
4 6P9K - O6G C14 H17 N3 O2 S CCCCS(=O)(....
5 5LD8 Kd = 9 nM 6U5 C12 H17 N3 O2 S CCCCS(=O)(....
6 4C72 Ki = 8.2 uM TLG C12 H14 O3 S C/C(=C/[C@....
7 5W2S - KMG C12 H17 N3 O2 S CCCCS(=O)(....
8 4C6U Kd = 25.6 uM TLG C12 H14 O3 S C/C(=C/[C@....
9 4C6X Ki = 175.4 uM TLM C11 H14 O2 S CC1=C([C@@....
10 6P9M - O6J C15 H19 N3 O2 S CCCCCS(=O)....
11 4C70 Ki = 305 uM TLJ C13 H18 O2 S CCCC1=C([C....
12 2WGG - TLM C11 H14 O2 S CC1=C([C@@....
13 2WGE - TLM C11 H14 O2 S CC1=C([C@@....
14 5W2O - TCE C9 H15 O6 P C(CP(CCC(=....
15 5W2Q - 6U5 C12 H17 N3 O2 S CCCCS(=O)(....
16 6P9L - JFX C12 H16 F N3 O2 S Cc1c2cc(cc....
17 4C73 Ki = 12.1 uM TLH C12 H11 F3 O3 S C/C(=C[C@@....
18 4C6Z Ki = 357 uM TLE C12 H16 O2 S CCC1=C([C@....
50% Homology Family (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5W2P - 6U5 C12 H17 N3 O2 S CCCCS(=O)(....
2 4C71 Ki = 384 uM 7RD C14 H19 N3 O2 S C/C(=C[C@@....
3 4C6W - M7U C38 H75 O8 P CCCCCCCCCC....
4 6P9K - O6G C14 H17 N3 O2 S CCCCS(=O)(....
5 5LD8 Kd = 9 nM 6U5 C12 H17 N3 O2 S CCCCS(=O)(....
6 4C72 Ki = 8.2 uM TLG C12 H14 O3 S C/C(=C/[C@....
7 5W2S - KMG C12 H17 N3 O2 S CCCCS(=O)(....
8 4C6U Kd = 25.6 uM TLG C12 H14 O3 S C/C(=C/[C@....
9 4C6X Ki = 175.4 uM TLM C11 H14 O2 S CC1=C([C@@....
10 6P9M - O6J C15 H19 N3 O2 S CCCCCS(=O)....
11 4C70 Ki = 305 uM TLJ C13 H18 O2 S CCCC1=C([C....
12 2WGG - TLM C11 H14 O2 S CC1=C([C@@....
13 2WGE - TLM C11 H14 O2 S CC1=C([C@@....
14 5W2O - TCE C9 H15 O6 P C(CP(CCC(=....
15 5W2Q - 6U5 C12 H17 N3 O2 S CCCCS(=O)(....
16 6P9L - JFX C12 H16 F N3 O2 S Cc1c2cc(cc....
17 4C73 Ki = 12.1 uM TLH C12 H11 F3 O3 S C/C(=C[C@@....
18 4C6Z Ki = 357 uM TLE C12 H16 O2 S CCC1=C([C@....
19 3G11 - P9C C30 H33 N O7 C[C@]12C[C....
20 3I8P ic50 = 19 nM 840 C24 H25 N O8 C[C@@]1([C....
21 3HO2 ic50 = 113 nM N32 C24 H27 N O6 C[C@@]1([C....
22 3HO9 ic50 = 789 nM N3A C24 H27 N O7 C[C@@]1([C....
23 4LS7 - 1X9 C12 H17 N O3 C/C=C/C/C=....
24 1FJ4 Kd = 26 uM TLM C11 H14 O2 S CC1=C([C@@....
25 2AQ7 ic50 = 500 uM TL5 C12 H16 O2 S CC=CC(=C[C....
26 2VB8 - TLM C11 H14 O2 S CC1=C([C@@....
27 2AQB ic50 = 500 uM TL6 C10 H12 O2 S CC1=C([C@@....
28 2VBA Kd = 25 uM P4T C12 H12 N2 O S Cc1c(sc(n1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TCE; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 TCE 1 1
2 SIN 0.45 0.625
Ligand no: 2; Ligand: 6U5; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 6U5 1 1
2 KMG 0.408451 0.9375
Similar Ligands (3D)
Ligand no: 1; Ligand: TCE; Similar ligands found: 1
No: Ligand Similarity coefficient
1 Z3P 0.9168
Ligand no: 2; Ligand: 6U5; Similar ligands found: 89
No: Ligand Similarity coefficient
1 JFX 0.9697
2 O6G 0.9281
3 C1Y 0.8994
4 9RK 0.8959
5 TRP GLY 0.8955
6 GLY NIY 0.8934
7 IAG 0.8922
8 PW8 0.8906
9 O6J 0.8892
10 RNP 0.8886
11 1Q1 0.8881
12 0XR 0.8878
13 XJ2 0.8863
14 NIP 0.8858
15 3AD 0.8825
16 QUB 0.8823
17 DG 0.8821
18 MTH 0.8817
19 AD3 0.8807
20 D80 0.8805
21 XG1 0.8805
22 ADN 0.8793
23 VAO 0.8790
24 R4E 0.8789
25 4F0 0.8787
26 00G 0.8786
27 BXS 0.8781
28 ZEA 0.8773
29 JYN 0.8772
30 MTA 0.8768
31 F91 0.8754
32 2DT 0.8752
33 BGK 0.8745
34 KWD 0.8740
35 UFP 0.8737
36 C09 0.8737
37 5F1 0.8730
38 NOS 0.8730
39 MDR 0.8725
40 1Q2 0.8723
41 SNP 0.8723
42 DIH 0.8721
43 ETV 0.8720
44 ASE 0.8720
45 XTS 0.8715
46 ZAS 0.8713
47 4UO 0.8706
48 AI7 0.8703
49 2FA 0.8702
50 3D1 0.8695
51 0RY 0.8695
52 H7S 0.8694
53 RKY 0.8691
54 IM5 0.8689
55 NYM 0.8687
56 FMC 0.8686
57 FDM 0.8686
58 TMP 0.8686
59 HWH 0.8679
60 5R9 0.8676
61 TBN 0.8673
62 JXB 0.8672
63 GNG 0.8667
64 4KN 0.8664
65 F41 0.8662
66 A4D 0.8655
67 F5N 0.8649
68 GMP 0.8649
69 FIP 0.8648
70 D5M 0.8647
71 RFZ 0.8646
72 BFS 0.8645
73 3L1 0.8644
74 101 0.8641
75 DBM 0.8641
76 41L 0.8631
77 QID 0.8627
78 VCE 0.8625
79 SY4 0.8617
80 HRS 0.8613
81 5FD 0.8606
82 4A8 0.8605
83 TVC 0.8597
84 5N5 0.8594
85 5AD 0.8590
86 88S 0.8586
87 GA2 0.8581
88 B41 0.8558
89 FSU 0.8541
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5LD8; Ligand: 6U5; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5ld8.bio1) has 92 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5LD8; Ligand: 6U5; 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: 5ld8.bio1) has 97 residues
No: Leader PDB Ligand Sequence Similarity
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