Receptor
PDB id Resolution Class Description Source Keywords
4RLW 2.2 Å EC: 4.2.1.59 CRYSTAL STRUCTURE OF (3R)-HYDROXYACYL-ACP DEHYDRATASE HADAB DIMER FROM MYCOBACTERIUM TUBERCULOSIS COMPLEXED WITH BUTEIN MYCOBACTERIUM TUBERCULOSIS H37RV DOUBLE HOTDOG FOLD (3R)-HYDROXYACYL-ACP BINDING LYASE LYAINHIBITOR COMPLEX
Ref.: MOLECULAR BASIS FOR THE INHIBITION OF BETA-HYDROXYA DEHYDRATASE HADAB COMPLEX FROM MYCOBACTERIUM TUBERC FLAVONOID INHIBITORS. PROTEIN CELL V. 6 504 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BUN A:201;
Valid;
none;
submit data
272.253 C15 H12 O5 c1cc(...
GOL A:202;
B:201;
Invalid;
Invalid;
none;
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
4RLT 2.05 Å EC: 4.2.1.59 CRYSTAL STRUCTURE OF (3R)-HYDROXYACYL-ACP DEHYDRATASE HADAB DIMER FROM MYCOBACTERIUM TUBERCULOSIS COMPLEXED WITH FISETI MYCOBACTERIUM TUBERCULOSIS H37RV DOUBLE HOTDOG FOLD (3R)-HYDROXYACYL-ACP BINDING LYASE-LYASINHIBITOR COMPLEX
Ref.: MOLECULAR BASIS FOR THE INHIBITION OF BETA-HYDROXYA DEHYDRATASE HADAB COMPLEX FROM MYCOBACTERIUM TUBERC FLAVONOID INHIBITORS. PROTEIN CELL V. 6 504 2015
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4RLT Kd = 10.9 uM FSE C15 H10 O6 c1cc(c(cc1....
2 4RLU - HCC C15 H12 O4 c1cc(ccc1C....
3 4RLW - BUN C15 H12 O5 c1cc(c(cc1....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4RLT Kd = 10.9 uM FSE C15 H10 O6 c1cc(c(cc1....
2 4RLU - HCC C15 H12 O4 c1cc(ccc1C....
3 4RLW - BUN C15 H12 O5 c1cc(c(cc1....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4RLT Kd = 10.9 uM FSE C15 H10 O6 c1cc(c(cc1....
2 4RLU - HCC C15 H12 O4 c1cc(ccc1C....
3 4RLW - BUN C15 H12 O5 c1cc(c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BUN; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 BUN 1 1
2 HCC 0.653846 0.92
3 DHC 0.509804 0.807692
4 0XR 0.457627 0.65625
5 DOB 0.42 0.769231
6 QAP 0.4 0.71875
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4RLT; Ligand: FSE; 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: 4rlt.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4RLT; Ligand: FSE; Similar sites found: 72
This union binding pocket(no: 2) in the query (biounit: 4rlt.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4GGZ BTN 0.003537 0.42021 None
2 2GJ5 VD3 0.009086 0.43207 2.53165
3 3VRV YSD 0.04124 0.40722 3.16456
4 5DJT FMN 0.01298 0.40241 3.44828
5 4WVW SLT 0.00315 0.43839 3.47222
6 5V4R MGT 0.007806 0.4271 3.7037
7 2FN8 RIP 0.009025 0.41711 4.08163
8 5ML3 DL3 0.01805 0.41699 4.08163
9 5N17 8FK 0.01469 0.40234 4.34783
10 1SWG BTN 0.01447 0.40019 4.6875
11 2YG2 FLC 0.01437 0.40995 4.7619
12 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.00837 0.40723 4.7619
13 5U9J GER 0.01339 0.4063 4.7619
14 4BJ8 BTN 0.01057 0.40273 4.7619
15 1ZB6 DIN 0.02206 0.40351 5.06329
16 5IXG OTP 0.0446 0.40388 5.6962
17 3KDU NKS 0.02727 0.41665 6.12245
18 1RQJ RIS 0.01501 0.40758 6.12245
19 4M26 AKG 0.01593 0.4041 6.12245
20 4OKZ 3E9 0.01584 0.40341 6.12245
21 3E8T UQ8 0.01781 0.43086 6.32911
22 4HIA FMN 0.01276 0.42248 6.32911
23 3G9E RO7 0.01471 0.41827 6.32911
24 3E85 BSU 0.02573 0.41111 6.32911
25 4D4U FUC GAL NDG FUC 0.0006745 0.45867 6.96203
26 4D4U FUC GAL 0.003577 0.42989 6.96203
27 4D4U FUC NDG GAL FUC 0.005357 0.42961 6.96203
28 3L9R L9R 0.01806 0.41379 7.14286
29 2A4W BLM 0.009986 0.42045 7.24638
30 5L6G XYP 0.01327 0.40977 7.48299
31 1U3D FAD 0.0226 0.40299 7.48299
32 2JIG PD2 0.0006618 0.4649 7.59494
33 5T7I LAT NAG GAL 0.001373 0.45907 8.16327
34 4JD3 PLM 0.01744 0.42431 8.22785
35 4JD3 COA 0.01612 0.42431 8.22785
36 3RDO BTN 0.01062 0.40052 8.49673
37 1OI6 TMP 0.004655 0.43606 8.84354
38 5K52 OCD 0.009593 0.4122 9.49367
39 4NKW PLO 0.008189 0.41187 9.49367
40 3TL1 JRO 0.009232 0.41435 9.52381
41 1SR7 MOF 0.02083 0.40841 9.52381
42 4YZC STU 0.03638 0.4005 9.52381
43 1XE7 GUN 0.0004844 0.49864 10.1266
44 2XMY CDK 0.02256 0.43004 10.1266
45 2ZFZ ARG 0.02252 0.4202 10.1266
46 4OMJ 2TX 0.02222 0.40816 10.2041
47 3FW4 CAQ 0.01933 0.40223 10.2041
48 3H0A D30 0.009872 0.41932 10.7595
49 5MW4 5JU 0.03916 0.40352 10.8844
50 5L2J 70E 0.0189 0.43598 11.5646
51 4O4Z N2O 0.004679 0.41873 12.987
52 2ZCQ B65 0.02773 0.41301 13.2911
53 5LUN OGA 0.004569 0.42953 13.6054
54 1SN0 T44 0.002773 0.42506 13.8462
55 3GWN FAD 0.006761 0.41766 14.0351
56 3QKD HI0 0.01118 0.41379 14.2857
57 1WBI BTN 0.00591 0.40443 15.5039
58 1R5L VIV 0.006776 0.42433 16.3265
59 4IEH 1E9 0.006477 0.4237 16.4557
60 5FUI APY 0.003296 0.45926 16.6667
61 2GBB CIT 0.007441 0.41417 17.0068
62 5FQK 6NT 0.00676 0.4235 17.6871
63 1ODM ASV 0.02015 0.40136 17.6871
64 4DXJ 0M9 0.02115 0.40568 18.9873
65 4DXJ IPE 0.02363 0.40568 18.9873
66 5HV0 AKG 0.004463 0.41794 22.1519
67 1HZP DAO 0.03385 0.4068 24.0506
68 3B00 16A 0.007696 0.40895 24.6835
69 2A06 SMA 0.02196 0.4106 28.1818
70 3ZW2 NAG GAL FUC 0.001116 0.44573 28.7356
71 5C3R AKG 0.004334 0.40207 32.6531
72 5C3R HMU 0.004334 0.40207 32.6531
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