Receptor
PDB id Resolution Class Description Source Keywords
4C73 1.8 Å EC: 2.3.1.41 CRYSTAL STRUCTURE OF M. TUBERCULOSIS C171Q KASA IN COMPLEX WITH TLM6 MYCOBACTERIUM TUBERCULOSIS H37RV TRANSFERASE KAS ENZYME CONDENSING ENZYME TYPE 2 FATTY ACIBIOSYNTHESIS MYCOLIC ACID 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
EDO A:1423;
A:1420;
B:1419;
A:1426;
B:1424;
B:1420;
A:1419;
A:1422;
A:1421;
A:1418;
A:1430;
A:1429;
B:1417;
A:1432;
A:1431;
B:1423;
A:1424;
B:1425;
A:1417;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
M7U A:1428;
B:1422;
Valid;
Valid;
none;
none;
submit data
690.971 C38 H75 O8 P CCCCC...
TLH A:1427;
B:1421;
Valid;
Valid;
none;
none;
Ki = 12.1 uM
292.274 C12 H11 F3 O3 S C/C(=...
K B:1418;
A:1425;
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
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 (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4C71 Ki = 384 uM 7RD C14 H19 N3 O2 S C/C(=C[C@@....
2 4C6W - M7U C38 H75 O8 P CCCCCCCCCC....
3 5LD8 Kd = 9 nM 6U5 C12 H17 N3 O2 S CCCCS(=O)(....
4 4C72 Ki = 8.2 uM TLG C12 H14 O3 S C/C(=C/[C@....
5 4C6U Kd = 25.6 uM TLG C12 H14 O3 S C/C(=C/[C@....
6 4C6X Ki = 175 uM TLM C11 H14 O2 S CC1=C([C@@....
7 4C70 Ki = 305 uM TLJ C13 H18 O2 S CCCC1=C([C....
8 2WGG - TLM C11 H14 O2 S CC1=C([C@@....
9 2WGE - TLM C11 H14 O2 S CC1=C([C@@....
10 4C73 Ki = 12.1 uM TLH C12 H11 F3 O3 S C/C(=C[C@@....
11 4C6Z Ki = 357 uM TLE C12 H16 O2 S CCC1=C([C@....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4C71 Ki = 384 uM 7RD C14 H19 N3 O2 S C/C(=C[C@@....
2 4C6W - M7U C38 H75 O8 P CCCCCCCCCC....
3 5LD8 Kd = 9 nM 6U5 C12 H17 N3 O2 S CCCCS(=O)(....
4 4C72 Ki = 8.2 uM TLG C12 H14 O3 S C/C(=C/[C@....
5 4C6U Kd = 25.6 uM TLG C12 H14 O3 S C/C(=C/[C@....
6 4C6X Ki = 175 uM TLM C11 H14 O2 S CC1=C([C@@....
7 4C70 Ki = 305 uM TLJ C13 H18 O2 S CCCC1=C([C....
8 2WGG - TLM C11 H14 O2 S CC1=C([C@@....
9 2WGE - TLM C11 H14 O2 S CC1=C([C@@....
10 4C73 Ki = 12.1 uM TLH C12 H11 F3 O3 S C/C(=C[C@@....
11 4C6Z Ki = 357 uM TLE C12 H16 O2 S CCC1=C([C@....
50% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3G11 - P9C C30 H33 N O7 C[C@]12C[C....
2 3I8P ic50 = 19 nM 840 C24 H25 N O8 C[C@@]1([C....
3 3HO2 ic50 = 113 nM N32 C24 H27 N O6 C[C@@]1([C....
4 3HO9 ic50 = 789 nM N3A C24 H27 N O7 C[C@@]1([C....
5 4C71 Ki = 384 uM 7RD C14 H19 N3 O2 S C/C(=C[C@@....
6 4C6W - M7U C38 H75 O8 P CCCCCCCCCC....
7 5LD8 Kd = 9 nM 6U5 C12 H17 N3 O2 S CCCCS(=O)(....
8 4C72 Ki = 8.2 uM TLG C12 H14 O3 S C/C(=C/[C@....
9 4C6U Kd = 25.6 uM TLG C12 H14 O3 S C/C(=C/[C@....
10 4C6X Ki = 175 uM TLM C11 H14 O2 S CC1=C([C@@....
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 4C73 Ki = 12.1 uM TLH C12 H11 F3 O3 S C/C(=C[C@@....
15 4C6Z Ki = 357 uM TLE C12 H16 O2 S CCC1=C([C@....
16 4LS7 - 1X9 C12 H17 N O3 C/C=C/C/C=....
17 1FJ4 ic50 = 25 uM TLM C11 H14 O2 S CC1=C([C@@....
18 2VB8 - TLM C11 H14 O2 S CC1=C([C@@....
19 2AQB Kd = 500 uM TL6 C10 H12 O2 S CC1=C([C@@....
20 2VBA Kd = 25 uM P4T C12 H12 N2 O S Cc1c(sc(n1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: M7U; Similar ligands found: 82
No: Ligand ECFP6 Tc MDL keys Tc
1 M7U 1 1
2 7PH 0.847458 1
3 6PH 0.847458 1
4 3PH 0.847458 1
5 LPP 0.847458 1
6 7P9 0.833333 1
7 PD7 0.783333 1
8 44E 0.721311 1
9 PX2 0.692308 0.930233
10 CD4 0.633803 0.953488
11 TGL 0.633333 0.690476
12 PTY 0.625 0.788462
13 PEV 0.625 0.788462
14 PEF 0.625 0.788462
15 8PE 0.625 0.788462
16 PEH 0.625 0.788462
17 LHG 0.616438 0.911111
18 PEE 0.616438 0.773585
19 9PE 0.616438 0.788462
20 PGT 0.616438 0.911111
21 CDL 0.60274 0.863636
22 HGP 0.6 0.727273
23 LIO 0.6 0.727273
24 PC7 0.6 0.727273
25 P5S 0.6 0.803922
26 6PL 0.6 0.727273
27 HGX 0.6 0.727273
28 PLD 0.6 0.727273
29 PGK 0.592593 0.854167
30 PII 0.584416 0.836735
31 PCK 0.578313 0.689655
32 CN3 0.56962 0.953488
33 PIF 0.56962 0.857143
34 DDR 0.569231 0.697674
35 L2C 0.569231 0.697674
36 DGA 0.569231 0.697674
37 3PE 0.565789 0.711538
38 PIZ 0.560976 0.875
39 LOP 0.555556 0.773585
40 L9Q 0.555556 0.773585
41 XP5 0.552632 0.727273
42 PC1 0.551282 0.685185
43 MC3 0.551282 0.685185
44 PCF 0.551282 0.685185
45 PIO 0.548781 0.857143
46 52N 0.548781 0.857143
47 PGW 0.548781 0.891304
48 IP9 0.548781 0.875
49 CN6 0.544304 0.953488
50 DR9 0.542169 0.891304
51 PGV 0.542169 0.891304
52 AGA 0.538462 0.869565
53 PCW 0.535714 0.714286
54 P6L 0.535714 0.891304
55 NKN 0.529412 0.953488
56 OZ2 0.529412 0.891304
57 ZPE 0.52381 0.773585
58 B7N 0.523256 0.82
59 44G 0.52 0.911111
60 DGG 0.517241 0.854167
61 LBR 0.513889 0.644444
62 PSF 0.506494 0.803922
63 GP7 0.505618 0.773585
64 P3A 0.5 0.851064
65 PEK 0.5 0.773585
66 PIE 0.5 0.764706
67 PSC 0.494505 0.714286
68 L9R 0.494253 0.672727
69 G2A 0.47619 0.659091
70 2JT 0.47619 0.659091
71 T7X 0.468085 0.82
72 NKP 0.467532 0.931818
73 PDK 0.459184 0.683333
74 SQD 0.449438 0.609375
75 GYM 0.447761 0.644444
76 DLP 0.43617 0.672727
77 EPH 0.424242 0.773585
78 LPC 0.414634 0.732143
79 LP3 0.414634 0.732143
80 LAP 0.414634 0.732143
81 PGM 0.405063 0.847826
82 3PC 0.4 0.666667
Ligand no: 2; Ligand: TLH; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 TLH 1 1
2 TLG 0.666667 0.885714
3 TLM 0.528302 0.8
4 TLE 0.482759 0.717949
5 TLJ 0.459016 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5LD8; Ligand: 6U5; Similar sites found: 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 46 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5LD8; Ligand: 6U5; Similar sites found: 7
This union binding pocket(no: 2) in the query (biounit: 5ld8.bio1) has 50 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2YOO K2B 0.02231 0.41065 1.4742
2 1XDS SAM 0.04105 0.40635 2.94118
3 1TU7 GSH 0.04228 0.40568 3.36538
4 5K53 STE 0.01552 0.41531 3.81679
5 4FFG LBS 0.01799 0.41644 4.82759
6 3EXH TPP 0.02754 0.40085 5.2356
7 2GMM MAN MAN 0.03664 0.41879 9.12698
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