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 2 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 2 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 2 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 (2D)
Ligand no: 1; Ligand: BUN; Similar ligands found: 8
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 A0R 0.454545 0.821429
6 GKP 0.45 0.827586
7 DOB 0.42 0.769231
8 QAP 0.4 0.71875
Similar Ligands (3D)
Ligand no: 1; Ligand: BUN; Similar ligands found: 170
No: Ligand Similarity coefficient
1 4KN 0.9576
2 4P9 0.9315
3 68Q 0.9229
4 9M9 0.9220
5 IPJ 0.9182
6 3TI 0.9137
7 J2W 0.9090
8 AVQ 0.9089
9 M62 0.9079
10 797 0.9063
11 F08 0.9039
12 F5N 0.9029
13 6B5 0.9027
14 1UR 0.9027
15 38D 0.9023
16 BXB 0.9021
17 9RK 0.9018
18 NAR 0.9003
19 1UA 0.9001
20 F41 0.8996
21 4B8 0.8995
22 JVB 0.8991
23 E92 0.8989
24 E8Z 0.8985
25 E98 0.8984
26 LU2 0.8977
27 DN8 0.8974
28 PIT 0.8974
29 F91 0.8964
30 OSY 0.8959
31 7SB 0.8957
32 XEB 0.8949
33 UV4 0.8943
34 D4O 0.8938
35 5RU 0.8936
36 TFX 0.8935
37 C17 0.8933
38 JV5 0.8920
39 135 0.8915
40 1UT 0.8908
41 SJR 0.8906
42 W2E 0.8900
43 ZX7 0.8899
44 STL 0.8899
45 QRN 0.8897
46 00G 0.8887
47 BRN 0.8885
48 RF2 0.8884
49 1V0 0.8877
50 QUE 0.8874
51 68C 0.8873
52 FO2 0.8872
53 GQZ 0.8871
54 7LU 0.8868
55 A64 0.8867
56 EUB 0.8863
57 Q92 0.8863
58 338 0.8851
59 DX6 0.8847
60 JP5 0.8846
61 OUG 0.8845
62 EBB 0.8843
63 H0V 0.8841
64 4YF 0.8840
65 WDU 0.8837
66 A9E 0.8835
67 J2Q 0.8830
68 AOB 0.8827
69 4AJ 0.8818
70 N4N 0.8817
71 BAI 0.8813
72 MF5 0.8811
73 F36 0.8809
74 29F 0.8808
75 J8D 0.8807
76 S45 0.8807
77 9YD 0.8804
78 8EC 0.8801
79 9EG 0.8798
80 T5J 0.8794
81 F13 0.8793
82 L43 0.8793
83 6BK 0.8792
84 ZX8 0.8792
85 8E6 0.8789
86 39R 0.8788
87 OSJ 0.8786
88 9X0 0.8785
89 06R 0.8785
90 ESJ 0.8784
91 SAK 0.8783
92 8E3 0.8781
93 AGI 0.8779
94 GN5 0.8776
95 NVS 0.8769
96 APT 0.8767
97 PT1 0.8767
98 F33 0.8763
99 0MB 0.8760
100 245 0.8759
101 M16 0.8759
102 1V8 0.8758
103 IYX 0.8755
104 G2V 0.8752
105 4YE 0.8751
106 LFK 0.8748
107 HPX 0.8744
108 72H 0.8743
109 97K 0.8727
110 CWE 0.8721
111 16L 0.8716
112 YH1 0.8711
113 87F 0.8707
114 LZ7 0.8705
115 EEY 0.8703
116 S0B 0.8702
117 2OX 0.8702
118 JV8 0.8696
119 KSY 0.8694
120 17W 0.8686
121 WRB 0.8685
122 31F 0.8684
123 0QX 0.8682
124 SNP 0.8682
125 35K 0.8682
126 XAV 0.8680
127 LIH 0.8673
128 FSE 0.8669
129 AGX 0.8669
130 8KW 0.8664
131 TVZ 0.8658
132 IRH 0.8657
133 7G2 0.8656
134 SCE 0.8655
135 BMU 0.8652
136 IY5 0.8651
137 4UZ 0.8650
138 VXS 0.8642
139 OSD 0.8641
140 T34 0.8637
141 AX1 0.8630
142 J2N 0.8622
143 5EZ 0.8621
144 2ZI 0.8617
145 BSU 0.8615
146 1VG 0.8615
147 ML1 0.8611
148 IW5 0.8609
149 JCQ 0.8603
150 AT2 0.8593
151 87C 0.8591
152 J8G 0.8587
153 8M5 0.8585
154 0JB 0.8583
155 RNP 0.8582
156 KVW 0.8580
157 08C 0.8569
158 GQE 0.8569
159 X2L 0.8568
160 TH1 0.8564
161 D5F 0.8559
162 IEE 0.8557
163 BVB 0.8554
164 ZTW 0.8538
165 1W3 0.8535
166 1UZ 0.8535
167 WOS 0.8527
168 GW9 0.8523
169 LJ2 0.8520
170 NU3 0.8518
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4RLT; Ligand: FSE; 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: 4rlt.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4RLT; Ligand: FSE; 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: 4rlt.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4RLT; Ligand: FSE; 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: 4rlt.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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