Receptor
PDB id Resolution Class Description Source Keywords
4C6U 2.4 Å EC: 2.3.1.41 CRYSTAL STRUCTURE OF M. TUBERCULOSIS KASA IN COMPLEX WITH TL MYCOBACTERIUM TUBERCULOSIS TRANSFERASE KAS ENZYME TYPE 2 FATTY ACID BIOSYNTHESIS MYCACID SYNTHESIS THIOLACTOMYCIN
Ref.: STRUCTURAL BASIS FOR THE RECOGNITION OF MYCOLIC ACI PRECURSORS BY KASA, A CONDENSING ENZYME AND DRUG TA FROM MYCOBACTERIUM TUBERCULOSIS J.BIOL.CHEM. V. 288 34190 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
K A:1420;
 Part of Protein;
 none;
 submit data
39.098 K [K+]
CL A:1418;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
EDO A:1419;
A:1422;
A:1417;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
TLG A:1421;
 Valid;
 none;
 Kd = 25.6 uM
238.303 C12 H14 O3 S 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: TLG; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 TLG 1 1
2 TLH 0.666667 0.885714
3 TLM 0.608696 0.903226
4 TLE 0.54902 0.8
5 TLJ 0.518519 0.736842
Similar Ligands (3D)
Ligand no: 1; Ligand: TLG; Similar ligands found: 90
No: Ligand Similarity coefficient
1 TL5 0.9279
2 TL6 0.9050
3 BG6 0.9019
4 KYN 0.9002
5 NDG 0.8932
6 OSB 0.8921
7 Q5M 0.8890
8 3B4 0.8889
9 NAG 0.8872
10 G6P 0.8872
11 LTT 0.8869
12 L21 0.8863
13 SJK 0.8844
14 CHQ 0.8843
15 B41 0.8836
16 12R 0.8836
17 ZEA 0.8822
18 ISC 0.8821
19 3LJ 0.8820
20 3TC 0.8815
21 PLR 0.8812
22 ETV 0.8809
23 3VX 0.8801
24 FWD 0.8796
25 FPL 0.8795
26 GDL 0.8793
27 THM 0.8779
28 3AK 0.8769
29 DAH 0.8768
30 BGP 0.8768
31 ZEZ 0.8766
32 6HP 0.8759
33 5WN 0.8757
34 ALE 0.8755
35 BM3 0.8752
36 A4V 0.8735
37 PLP 0.8731
38 PXP 0.8726
39 PYU 0.8726
40 3C4 0.8720
41 3IL 0.8711
42 H4B 0.8710
43 IAC 0.8706
44 CWD 0.8705
45 H35 0.8704
46 BWD 0.8703
47 BDI 0.8703
48 2LT 0.8701
49 ITW 0.8699
50 I2E 0.8688
51 HWD 0.8679
52 JXQ 0.8678
53 IWD 0.8672
54 S7G 0.8668
55 YOF 0.8663
56 PMP 0.8657
57 TB8 0.8654
58 HPT 0.8648
59 UQ1 0.8648
60 TRP 0.8641
61 BB4 0.8633
62 EYA 0.8622
63 LTN 0.8622
64 DTR 0.8619
65 XQI 0.8616
66 X04 0.8615
67 IYR 0.8615
68 3Y7 0.8605
69 SYE 0.8602
70 NHT 0.8602
71 9F8 0.8593
72 QIF 0.8592
73 LIP 0.8592
74 DHY 0.8584
75 H2B 0.8581
76 CFA 0.8576
77 GNW 0.8572
78 AAN 0.8571
79 IBC 0.8569
80 SQV 0.8566
81 AC2 0.8564
82 0OP 0.8564
83 BIO 0.8560
84 EAJ 0.8557
85 NQH 0.8554
86 G1P 0.8542
87 IT5 0.8519
88 ZYW 0.8519
89 IOP 0.8518
90 NOK 0.8509
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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