Receptor
PDB id Resolution Class Description Source Keywords
3N8N 2.5 Å EC: 4.2.1.10 CRYSTAL STRUCTURE OF 3-DEHYDROQUINATE DEHYDRATASE FROM MYCOB TUBERCULOSIS IN COMPLEX WITH INHIBITOR 6 MYCOBACTERIUM TUBERCULOSIS DEHYDROQUINATE DEHYDRATASE AROD MYCOBACTERIUM TUBERCULOSISSHIKIMATE PATHWAY DRUG DISCOVERY LYASE LYASE-LYASE INHIBCOMPLEX
Ref.: STRUCTURAL INVESTIGATION OF INHIBITOR DESIGNS TARGE 3-DEHYDROQUINATE DEHYDRATASE FROM THE SHIKIMATE PAT MYCOBACTERIUM TUBERCULOSIS. BIOCHEM.J. V. 436 729 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
N88 A:147;
B:147;
C:147;
D:147;
E:147;
F:147;
G:147;
I:147;
J:147;
K:147;
L:147;
T:147;
U:147;
V:147;
 Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 Ki = 27 uM
273.282 C12 H19 N O6 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2XB8 2.4 Å EC: 4.2.1.10 STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS TYPE II DEHYDROQUINA COMPLEX WITH INHIBITOR COMPOUND (2R)-2-(4-METHOXYBENZYL)-3-D EHYDROQUINIC ACID MYCOBACTERIUM TUBERCULOSIS LYASE AMINO ACID BIOSYNTHESIS
Ref.: UNDERSTANDING THE KEY FACTORS THAT CONTROL THE INHI TYPE II DEHYDROQUINASE BY (2R)-2- BENZYL-3-DEHYDROQ ACIDS. CHEMMEDCHEM V. 5 1726 2010
Members (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3N87 Ki = 11 uM N87 C20 H18 O6 c1ccc(cc1)....
2 2Y76 Ki = 440 nM CB7 C25 H22 O6 S2 c1cc2c(ccs....
3 3N7A Ki = 200 uM FA1 C7 H10 O5 C1[C@H]([C....
4 4B6O Ki = 100 nM 3DQ C15 H18 O7 COc1ccc(cc....
5 2Y71 Ki = 42.5 nM CB6 C17 H18 O6 S Cc1ccc2c(c....
6 4CIW Ki = 15 uM XH2 C9 H14 O6 C1[C@H]([C....
7 4B6P Ki = 74 nM 2HN C14 H11 F5 O6 C1[C@H]([C....
8 3N8N Ki = 27 uM N88 C12 H19 N O6 CC(C)(C)NC....
9 3N76 Ki = 0.14 uM CA2 C16 H22 O6 c1ccc(cc1)....
10 4CIY Ki = 27 uM NDY C15 H18 O6 c1ccc(cc1)....
11 1H0R Ki = 200 uM FA1 C7 H10 O5 C1[C@H]([C....
12 3N86 Ki = 2.3 uM RJP C16 H17 N O6 c1ccc(cc1)....
13 2XB8 Ki = 26 nM XNW C15 H18 O7 COc1ccc(cc....
14 1H0S - FA6 C7 H11 N O6 C1[C@H]([C....
15 4B6Q Ki = 28 nM BZ5 C16 H16 O6 S c1cc2c(ccs....
16 2Y77 Ki = 250 nM CB8 C21 H20 O6 S2 c1ccc2c(c1....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3N87 Ki = 11 uM N87 C20 H18 O6 c1ccc(cc1)....
2 2Y76 Ki = 440 nM CB7 C25 H22 O6 S2 c1cc2c(ccs....
3 3N7A Ki = 200 uM FA1 C7 H10 O5 C1[C@H]([C....
4 4B6O Ki = 100 nM 3DQ C15 H18 O7 COc1ccc(cc....
5 2Y71 Ki = 42.5 nM CB6 C17 H18 O6 S Cc1ccc2c(c....
6 4CIW Ki = 15 uM XH2 C9 H14 O6 C1[C@H]([C....
7 4B6P Ki = 74 nM 2HN C14 H11 F5 O6 C1[C@H]([C....
8 3N8N Ki = 27 uM N88 C12 H19 N O6 CC(C)(C)NC....
9 3N76 Ki = 0.14 uM CA2 C16 H22 O6 c1ccc(cc1)....
10 4CIY Ki = 27 uM NDY C15 H18 O6 c1ccc(cc1)....
11 1H0R Ki = 200 uM FA1 C7 H10 O5 C1[C@H]([C....
12 3N86 Ki = 2.3 uM RJP C16 H17 N O6 c1ccc(cc1)....
13 2XB8 Ki = 26 nM XNW C15 H18 O7 COc1ccc(cc....
14 1H0S - FA6 C7 H11 N O6 C1[C@H]([C....
15 4B6Q Ki = 28 nM BZ5 C16 H16 O6 S c1cc2c(ccs....
16 2Y77 Ki = 250 nM CB8 C21 H20 O6 S2 c1ccc2c(c1....
17 3N8K Kd = 90 uM D1X C6 H5 N O4 C1C(=CC(=O....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3N87 Ki = 11 uM N87 C20 H18 O6 c1ccc(cc1)....
2 2Y76 Ki = 440 nM CB7 C25 H22 O6 S2 c1cc2c(ccs....
3 3N7A Ki = 200 uM FA1 C7 H10 O5 C1[C@H]([C....
4 4B6O Ki = 100 nM 3DQ C15 H18 O7 COc1ccc(cc....
5 2Y71 Ki = 42.5 nM CB6 C17 H18 O6 S Cc1ccc2c(c....
6 4CIW Ki = 15 uM XH2 C9 H14 O6 C1[C@H]([C....
7 4B6P Ki = 74 nM 2HN C14 H11 F5 O6 C1[C@H]([C....
8 3N8N Ki = 27 uM N88 C12 H19 N O6 CC(C)(C)NC....
9 1GTZ - DHK C7 H10 O5 C1[C@@H](C....
10 3N8K Kd = 90 uM D1X C6 H5 N O4 C1C(=CC(=O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: N88; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 N88 1 1
2 FA3 0.442308 0.613636
Similar Ligands (3D)
Ligand no: 1; Ligand: N88; Similar ligands found: 55
No: Ligand Similarity coefficient
1 CRB 0.9213
2 KDM 0.9102
3 XD9 0.9080
4 QIF 0.9034
5 F6P 0.9019
6 CIL 0.9019
7 5KN 0.8935
8 XH2 0.8929
9 G6P 0.8895
10 P20 0.8879
11 IRN 0.8870
12 GRX 0.8859
13 KFN 0.8848
14 A04 0.8832
15 IL5 0.8828
16 FDP 0.8824
17 78P 0.8823
18 MYI 0.8818
19 772 0.8809
20 MUR 0.8797
21 KDO 0.8788
22 AIR 0.8777
23 BG6 0.8725
24 YO5 0.8719
25 7NU 0.8715
26 M6P 0.8715
27 WUB 0.8703
28 KDN 0.8703
29 G1P 0.8702
30 VYM 0.8688
31 M6D 0.8684
32 2J2 0.8675
33 R9G 0.8668
34 56N 0.8668
35 OX2 0.8667
36 OSB 0.8662
37 4NO 0.8649
38 VKE 0.8644
39 3LJ 0.8637
40 YKG 0.8628
41 ASG 0.8627
42 3AK 0.8620
43 ITP 0.8614
44 NAG 0.8614
45 SFF 0.8610
46 ALA DGL 0.8598
47 IPT 0.8588
48 64E 0.8567
49 SBI 0.8567
50 GNJ 0.8545
51 P9I 0.8531
52 TA6 0.8530
53 MVJ 0.8526
54 YJW 0.8524
55 NDY 0.8524
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2XB8; Ligand: XNW; 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: 2xb8.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2XB8; Ligand: XNW; 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: 2xb8.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2XB8; Ligand: XNW; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2xb8.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2XB8; Ligand: XNW; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2xb8.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2XB8; Ligand: XNW; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2xb8.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2XB8; Ligand: XNW; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2xb8.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2XB8; Ligand: XNW; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 2xb8.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2XB8; Ligand: XNW; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 2xb8.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 2XB8; Ligand: XNW; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 2xb8.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 2XB8; Ligand: XNW; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 2xb8.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 2XB8; Ligand: XNW; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 2xb8.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 2XB8; Ligand: XNW; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 2xb8.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
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