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Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FSE A:201;
Valid;
none;
Kd = 10.9 uM
286.236 C15 H10 O6 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: FSE; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 FSE 1 1
2 6JM 0.625 1
3 QUE 0.52459 0.967742
4 MYU 0.47619 0.967742
5 47X 0.453125 0.967742
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: 241
This union binding pocket(no: 1) in the query (biounit: 4rlt.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4GGZ BTN None
2 1L0I PSR None
3 1ZEI CRS None
4 4WGF HX2 2.04082
5 2GJ5 VD3 2.53165
6 3VRV YSD 3.16456
7 2G36 TRP 3.40136
8 5DJT FMN 3.44828
9 5DJU FMN 3.44828
10 4WVW SLT 3.47222
11 5FPX GLY SER SER HIS HIS HIS HIS HIS 3.53982
12 5V4R MGT 3.7037
13 3AGC RCC 3.79747
14 6AYH C3G 3.79747
15 6C1R EFD 4.08163
16 5WIU AQD 4.08163
17 2FN8 RIP 4.08163
18 5ML3 DL3 4.08163
19 5DX9 T6P 4.08163
20 5N17 8FK 4.34783
21 3EE4 MYR 4.43038
22 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 4.43038
23 1SWG BTN 4.6875
24 2YG2 FLC 4.7619
25 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 4.7619
26 3Q8G PEE 4.7619
27 5U9J GER 4.7619
28 4BJ8 BTN 4.7619
29 4O1Z MXM 4.7619
30 5B09 4MX 4.80769
31 4ZGM 32M 4.91803
32 5LGA 6VH 5.06329
33 6AYI C3G 5.06329
34 2HK5 1BM 5.06329
35 1ZB6 DIN 5.06329
36 4YLZ LAT NAG GAL 5.44218
37 1ULE GLA GAL NAG 5.44218
38 6BYM HC3 5.44218
39 4J36 FAD 5.44218
40 4K10 NI9 5.44218
41 4GU5 FAD 5.44218
42 4DDY DN6 5.44218
43 4J36 1HR 5.44218
44 1BZL FAD 5.44218
45 5F1R 42O 5.6962
46 3WG3 A2G GAL NAG FUC 5.6962
47 2WPU KYT 5.6962
48 4C1K PEP 5.6962
49 4EKV BTN 5.6962
50 5IXG OTP 5.6962
51 5W7B MYR 6.12245
52 3KDU NKS 6.12245
53 4UMJ BFQ 6.12245
54 6CAY ERG 6.12245
55 5LGD PLM 6.12245
56 4MNS 2AX 6.12245
57 1RQJ RIS 6.12245
58 4RYV ZEA 6.12245
59 4M26 AKG 6.12245
60 4OKZ 3E9 6.12245
61 2HFP NSI 6.32911
62 3E8T UQ8 6.32911
63 3LDW ZOL 6.32911
64 3G9E RO7 6.32911
65 4J7Q B7N 6.32911
66 2AG4 OLA 6.32911
67 2AG4 LP3 6.32911
68 3E85 BSU 6.32911
69 4XZ3 ACP 6.32911
70 2C1Q BTN 6.34921
71 4BX7 B4F 6.76692
72 1LVK MNT BEF 6.80272
73 4Q86 AMP 6.80272
74 5TPV TYD 6.80272
75 1I0B PEL 6.96203
76 4D4U FUC GAL NDG FUC 6.96203
77 4D4U FUC GAL NAG 6.96203
78 4D4U FUC NDG GAL FUC 6.96203
79 4D4U FUC GAL 6.96203
80 4D52 GXL 6.96203
81 4D52 GIV 6.96203
82 1QIN GIP 6.96203
83 5OSW DIU 6.96203
84 2F01 BTQ 7.08661
85 2F01 BTN 7.08661
86 3L9R L9R 7.14286
87 2A4W BLM 7.24638
88 2XCG XCG 7.48299
89 3B9Z CO2 7.48299
90 5AAV GW5 7.48299
91 5L6G XYP 7.48299
92 5DXI TRE 7.48299
93 6MPT C30 7.48299
94 1U3D FAD 7.48299
95 5O9W AKG 7.59494
96 2JIG PD2 7.59494
97 3VQ2 LP4 LP5 MYR DAO 7.59494
98 3OVR 5SP 7.59494
99 6F7X MFU 7.77778
100 3RUG DB6 8.16327
101 3QUZ QUV 8.16327
102 5Y72 DST 8.16327
103 5T7I LAT NAG GAL 8.16327
104 3SCM LGN 8.16327
105 6FXR AKG 8.16327
106 2J3M ATP 8.16327
107 4JD3 PLM 8.22785
108 4JD3 COA 8.22785
109 1S17 GNR 8.22785
110 4GBD MCF 8.22785
111 1PZO CBT 8.22785
112 2X34 UQ8 8.28729
113 4HBM 0Y7 8.33333
114 2X32 OTP 8.37989
115 4QVX 3CQ 8.38323
116 3RDO BTN 8.49673
117 5LX9 OLB 8.84354
118 1UNB AKG 8.84354
119 1UNB PN1 8.84354
120 1OLM VTQ 8.84354
121 2UW1 GVM 8.84354
122 5CX6 CDP 8.84354
123 1OI6 TMP 8.84354
124 1R6N 434 8.84354
125 2WKQ FMN 8.84354
126 5N9T 8QQ 8.84354
127 6CGN DA 8.84354
128 3LSJ COA PLM 8.84354
129 6DEF GCP 8.86076
130 3PQB VGP 8.86076
131 3QFJ LEU LEU PHE GLY PHE PRO VAL TYR VAL 9.49367
132 5K52 OCD 9.49367
133 4NKW PLO 9.49367
134 5BVE 4VG 9.49367
135 2YAK OSV 9.49367
136 2HZL PYR 9.52381
137 3TL1 JRO 9.52381
138 1SR7 MOF 9.52381
139 2E3N 6CM 9.52381
140 5DUF G7A 9.52381
141 2Z7I 742 9.52381
142 4YZC STU 9.52381
143 3VHH VHH 9.7561
144 1XE7 GUN 10.1266
145 2XMY CDK 10.1266
146 2ZFZ ARG 10.1266
147 3KXC PLM 10.2041
148 4OMJ 2TX 10.2041
149 5IVX ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 10.2041
150 3E8N VRA 10.2041
151 3E8N ATP 10.2041
152 1I7E IBS 10.2041
153 3FW4 CAQ 10.2041
154 3EW2 BTN 10.3704
155 2FTB OLA 10.4
156 5C9J DAO 10.7595
157 3H0A D30 10.7595
158 5C9J STE 10.7595
159 1ZPD CIT 10.8844
160 4CSD MFU 10.8844
161 3SFI 3SF 10.8844
162 5MW4 5JU 10.8844
163 2P3I MNA 10.8844
164 3W5N RAM 11.3924
165 2Z77 HE7 11.5108
166 2QCX PF1 11.5646
167 1TO9 HMH 11.5646
168 1U1I NAD 11.5646
169 4P42 PEE 12.0253
170 4IE6 UN9 12.0253
171 5K53 STE 12.0253
172 2PR5 FMN 12.1212
173 5EO8 TFU 12.6582
174 3ZXE PGZ 12.782
175 4F7E 0SH 12.9252
176 1T0S BML 12.9252
177 6F6E PLM 12.9252
178 6ESN BWE 12.9252
179 5NTW 98N 12.9252
180 4O4Z N2O 12.987
181 2WOR 2AN 13
182 2ZCQ B65 13.2911
183 5X8G S0N 13.2911
184 3HUJ AGH 13.6054
185 1GP6 QUE 13.6054
186 5LUN OGA 13.6054
187 5LUN ARG 13.6054
188 1D6H COA 13.6054
189 1GP6 DH2 13.6054
190 1GP6 SIN 13.6054
191 3RET PYR 13.8614
192 3RET SAL 13.8614
193 3GWN FAD 14.0351
194 2ZSC BTN 14.1844
195 3QKD HI0 14.2857
196 5G5W R8C 14.2857
197 1ZED PNP 14.2857
198 2NZ2 CIR 14.557
199 5GUE GGS 14.557
200 1YY5 FAD 14.966
201 3QDJ ALA ALA GLY ILE GLY ILE LEU THR VAL 14.966
202 1Y52 BTN 15.0794
203 6AYU MLI 15.1899
204 1XXA ARG 15.3846
205 1WBI BTN 15.5039
206 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 15.6463
207 5CJH 522 15.6463
208 1R5L VIV 16.3265
209 6CEN ACE GLY VAL NLE ARG ILE NH2 16.3265
210 6GL8 F3Q 16.4557
211 5FUI APY 16.6667
212 1B4B ARG 16.9014
213 2GBB CIT 17.0068
214 5FQK 6NT 17.6871
215 1ODM ASV 17.6871
216 1Y4Z PCI 17.7215
217 5GLT BGC GAL NAG GAL 18.3544
218 4DXJ 0M9 18.9873
219 4DXJ IPE 18.9873
220 1Y7P RIP 19.0476
221 2OBD 2OB 19.6203
222 2P1C GG3 19.6203
223 2CIG 1DG 19.7279
224 2BS5 BGC GAL FUC 20
225 1N1G BCP 20.2532
226 2IO8 ADP 20.2532
227 5Z84 CHD 21.2766
228 5W97 CHD 21.2766
229 5ZCO CHD 21.2766
230 5HV0 AKG 22.1519
231 1HZP DAO 24.0506
232 3B00 16A 24.6835
233 2JJK R15 25.3165
234 3STK PLM 26.5152
235 3W68 VIV 26.5306
236 5XEG AKG 26.5306
237 1IGJ DGX 26.5306
238 2A06 SMA 28.1818
239 3ZW2 NAG GAL FUC 28.7356
240 5C3R AKG 32.6531
241 5C3R HMU 32.6531
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: 6
This union binding pocket(no: 3) in the query (biounit: 4rlt.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 3PG7 PTY 3.40136
2 3B1M KRC 6.32911
3 2QL9 CIT 9.27835
4 1FM9 570 10.7595
5 5U98 1KX 12.2449
6 3DCT 064 13.2911
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