Receptor
PDB id Resolution Class Description Source Keywords
3N8K 2.25 Å EC: 4.2.1.10 TYPE II DEHYDROQUINASE FROM MYCOBACTERIUM TUBERCULOSIS COMPL CITRAZINIC ACID MYCOBACTERIUM TUBERCULOSIS DEHYDRATASE SHIKIMATE PATHWAY LYASE AROMATIC AMINO ACID BIOSYNTHESIS TUBERCULOSIS DRUG TARGET CITRAZINIC ACID SGENOMICS TB STRUCTURAL GENOMICS CONSORTIUM TBSGC
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
CL A:148;
B:148;
C:148;
C:149;
C:150;
D:148;
D:149;
D:150;
E:148;
E:149;
F:148;
H:148;
I:148;
J:148;
J:149;
K:148;
K:149;
L:148;
L:149;
M:147;
N:148;
O:148;
P:148;
Q:147;
S:148;
V:148;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
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;
none;
none;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
D1X A:147;
B:147;
C:147;
D:147;
E:147;
F:147;
G:147;
H:147;
I:147;
J:147;
K:147;
L:147;
M:150;
N:147;
O:147;
P:147;
R:147;
S:147;
T:147;
U:147;
V:147;
W:147;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
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;
none;
none;
none;
none;
none;
none;
none;
none;
Ki = 300 uM
155.108 C6 H5 N O4 C1C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3N8K 2.25 Å EC: 4.2.1.10 TYPE II DEHYDROQUINASE FROM MYCOBACTERIUM TUBERCULOSIS COMPL CITRAZINIC ACID MYCOBACTERIUM TUBERCULOSIS DEHYDRATASE SHIKIMATE PATHWAY LYASE AROMATIC AMINO ACID BIOSYNTHESIS TUBERCULOSIS DRUG TARGET CITRAZINIC ACID SGENOMICS TB STRUCTURAL GENOMICS CONSORTIUM TBSGC
Ref.: STRUCTURAL INVESTIGATION OF INHIBITOR DESIGNS TARGE 3-DEHYDROQUINATE DEHYDRATASE FROM THE SHIKIMATE PAT MYCOBACTERIUM TUBERCULOSIS. BIOCHEM.J. V. 436 729 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3N8K Ki = 300 uM D1X C6 H5 N O4 C1C(=CC(=O....
70% Homology Family (17)
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 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 Ki = 300 uM D1X C6 H5 N O4 C1C(=CC(=O....
50% Homology Family (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2XDA Ki = 0.6 uM JPS C14 H18 O5 S c1c(sc2c1[....
2 2XD9 Ki = 0.35 uM XD9 C12 H14 O5 S CC=Cc1cc2c....
3 2C4W Ki = 20 uM GAJ C14 H9 N5 O4 S c1ccc2c(c1....
4 4B6R Ki = 1420 nM 9ZT C15 H18 O7 COc1ccc(cc....
5 4B6S Ki = 970 nM 2HN C14 H11 F5 O6 C1[C@H]([C....
6 3N87 Ki = 11 uM N87 C20 H18 O6 c1ccc(cc1)....
7 2Y76 Ki = 440 nM CB7 C25 H22 O6 S2 c1cc2c(ccs....
8 3N7A Ki = 200 uM FA1 C7 H10 O5 C1[C@H]([C....
9 4B6O Ki = 100 nM 3DQ C15 H18 O7 COc1ccc(cc....
10 2Y71 Ki = 42.5 nM CB6 C17 H18 O6 S Cc1ccc2c(c....
11 4CIW Ki = 15 uM XH2 C9 H14 O6 C1[C@H]([C....
12 4B6P Ki = 74 nM 2HN C14 H11 F5 O6 C1[C@H]([C....
13 3N8N Ki = 27 uM N88 C12 H19 N O6 CC(C)(C)NC....
14 3N76 Ki = 0.14 uM CA2 C16 H22 O6 c1ccc(cc1)....
15 4CIY Ki = 27 uM NDY C15 H18 O6 c1ccc(cc1)....
16 1H0R Ki = 200 uM FA1 C7 H10 O5 C1[C@H]([C....
17 3N86 Ki = 2.3 uM RJP C16 H17 N O6 c1ccc(cc1)....
18 2XB8 Ki = 26 nM XNW C15 H18 O7 COc1ccc(cc....
19 1H0S - FA6 C7 H11 N O6 C1[C@H]([C....
20 4B6Q Ki = 28 nM BZ5 C16 H16 O6 S c1cc2c(ccs....
21 2Y77 Ki = 250 nM CB8 C21 H20 O6 S2 c1ccc2c(c1....
22 1GTZ - DHK C7 H10 O5 C1[C@@H](C....
23 2BT4 Ki = 33 uM CA2 C16 H22 O6 c1ccc(cc1)....
24 1V1J Ki = 15 uM FA3 C7 H9 F O5 C1[C@H]([C....
25 2CJF Ki = 380 nM RP4 C19 H18 O5 S c1ccc(cc1)....
26 1GU1 Ki = 30 uM FA1 C7 H10 O5 C1[C@H]([C....
27 3N8K Ki = 300 uM D1X C6 H5 N O4 C1C(=CC(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: D1X; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 D1X 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3N8K; Ligand: D1X; Similar sites found: 31
This union binding pocket(no: 1) in the query (biounit: 3n8k.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2AG5 NAD 0.0155 0.41748 None
2 3FSM 2NC 0.02883 0.40818 1.16279
3 1Q8S MAN MMA 0.01676 0.40008 2.90698
4 5JE0 AZ8 0.01042 0.42867 3.48837
5 5JE0 SAH 0.01042 0.42867 3.48837
6 2FK8 SAM 0.003334 0.43874 4.06977
7 3CTY FAD 0.02641 0.41939 4.06977
8 3MAX LLX 0.01611 0.40995 4.65116
9 5JGL SAM 0.01035 0.40923 5.81395
10 1OFZ FUC 0.004049 0.40084 5.81395
11 2G2Y MLI 0.009883 0.4117 6.39535
12 3BEO UD1 0.02936 0.40091 6.39535
13 3RYC GTP 0.01252 0.42341 6.65188
14 5EYP GDP 0.01955 0.40986 6.65188
15 5ITZ GDP 0.0152 0.40971 6.65188
16 3RYC GDP 0.02356 0.4017 6.65188
17 1EM6 NBG 0.04994 0.40297 6.97674
18 4FBL SPD 0.004956 0.4111 7.55814
19 5VCV 1N1 0.01842 0.40556 7.55814
20 2R4J FAD 0.04145 0.41407 8.13953
21 2R4J 13P 0.04145 0.41407 8.13953
22 2DX7 CIT 0.01072 0.40439 8.72093
23 5G3U FDA 0.04138 0.40387 8.72093
24 5GT9 NAP 0.02735 0.40608 9.30233
25 2WET FAD 0.01093 0.43793 13.3721
26 5M67 NAD 0.03904 0.41336 13.3721
27 4JB1 FAD 0.04908 0.40797 13.9535
28 3OND NAD 0.03602 0.41451 15.1163
29 3OND ADN 0.03602 0.41451 15.1163
30 3MWS 017 0.03198 0.40259 16.1616
31 4NEC SAH 0.01088 0.40409 16.8605
Pocket No.: 2; Query (leader) PDB : 3N8K; Ligand: D1X; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3n8k.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3N8K; Ligand: D1X; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3n8k.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3N8K; Ligand: D1X; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3n8k.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3N8K; Ligand: D1X; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3n8k.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3N8K; Ligand: D1X; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3n8k.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3N8K; Ligand: D1X; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3n8k.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3N8K; Ligand: D1X; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3n8k.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 3N8K; Ligand: D1X; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 3n8k.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 3N8K; Ligand: D1X; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 3n8k.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 3N8K; Ligand: D1X; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 3n8k.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 3N8K; Ligand: D1X; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 3n8k.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 13; Query (leader) PDB : 3N8K; Ligand: D1X; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 13) in the query (biounit: 3n8k.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 14; Query (leader) PDB : 3N8K; Ligand: D1X; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 14) in the query (biounit: 3n8k.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 15; Query (leader) PDB : 3N8K; Ligand: D1X; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 15) in the query (biounit: 3n8k.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 16; Query (leader) PDB : 3N8K; Ligand: D1X; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 16) in the query (biounit: 3n8k.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 17; Query (leader) PDB : 3N8K; Ligand: D1X; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 17) in the query (biounit: 3n8k.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 18; Query (leader) PDB : 3N8K; Ligand: D1X; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 18) in the query (biounit: 3n8k.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 19; Query (leader) PDB : 3N8K; Ligand: D1X; Similar sites found: 17
This union binding pocket(no: 19) in the query (biounit: 3n8k.bio2) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5E1M SAH 0.01027 0.43131 2.32558
2 5E1M PRO PRO LYS ARG ILE ALA 0.01027 0.43131 2.32558
3 1KYZ SAH 0.005888 0.423 2.90698
4 1PSC EBP 0.001781 0.4107 4.06977
5 2DTX BMA 0.03999 0.40555 4.06977
6 1NSA BEN 0.01166 0.40686 5.81395
7 2V5X V5X 0.03199 0.40258 5.81395
8 5UAO FAD 0.03357 0.41046 6.39535
9 3BEO UDP 0.009929 0.40809 6.39535
10 5KOK S9T 0.02839 0.40853 6.97674
11 3GGU 017 0.02746 0.40238 7.07071
12 3E8T UQ8 0.03712 0.41736 9.30233
13 4NES UDP 0.007566 0.41578 9.30233
14 5M67 3D1 0.03329 0.41711 13.3721
15 1I1N SAH 0.02239 0.40688 13.3721
16 5HVJ ANP 0.01553 0.40352 13.3721
17 5EYK 5U5 0.02609 0.40222 22.0339
Pocket No.: 20; Query (leader) PDB : 3N8K; Ligand: D1X; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 20) in the query (biounit: 3n8k.bio2) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 21; Query (leader) PDB : 3N8K; Ligand: D1X; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 21) in the query (biounit: 3n8k.bio2) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 22; Query (leader) PDB : 3N8K; Ligand: D1X; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 22) in the query (biounit: 3n8k.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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