Receptor
PDB id Resolution Class Description Source Keywords
2ZI8 2.2 Å EC: 1.13.11.39 CRYSTAL STRUCTURE OF THE HSAC EXTRADIOL DIOXYGENASE FROM M. TUBERCULOSIS IN COMPLEX WITH 3,4-DIHYDROXY-9,10- S ECONANDROST-1,3,5(10)-TRIENE-9,17-DIONE (DHSA) MYCOBACTERIUM TUBERCULOSIS DHSA HSAC EXTRADIOL DIOXYGENASE MYCOBACTERIUM TUBERCULOSIS AROMATIC HYDROCARBONS CATABOLISM IRON OXIDOREDUCTASE
Ref.: STUDIES OF A RING-CLEAVING DIOXYGENASE ILLUMINATE THE ROLE OF CHOLESTEROL METABOLISM IN THE PATHOGENESIS OF MYCOBACTERIUM TUBERCULOSIS. PLOS PATHOG. V. 5 E1000 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE2 A:701;
B:701;
Part of Protein;
Part of Protein;
none;
none;
submit data
55.845 Fe [Fe+2...
SDT A:702;
B:702;
Valid;
Valid;
none;
none;
submit data
316.391 C19 H24 O4 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2ZI8 2.2 Å EC: 1.13.11.39 CRYSTAL STRUCTURE OF THE HSAC EXTRADIOL DIOXYGENASE FROM M. TUBERCULOSIS IN COMPLEX WITH 3,4-DIHYDROXY-9,10- S ECONANDROST-1,3,5(10)-TRIENE-9,17-DIONE (DHSA) MYCOBACTERIUM TUBERCULOSIS DHSA HSAC EXTRADIOL DIOXYGENASE MYCOBACTERIUM TUBERCULOSIS AROMATIC HYDROCARBONS CATABOLISM IRON OXIDOREDUCTASE
Ref.: STUDIES OF A RING-CLEAVING DIOXYGENASE ILLUMINATE THE ROLE OF CHOLESTEROL METABOLISM IN THE PATHOGENESIS OF MYCOBACTERIUM TUBERCULOSIS. PLOS PATHOG. V. 5 E1000 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2ZI8 - SDT C19 H24 O4 Cc1ccc(c(c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2ZI8 - SDT C19 H24 O4 Cc1ccc(c(c....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 177 families.
1 1KND - TBU C4 H10 O CC(C)(C)O
2 1KMY Kd = 8 uM BPY C12 H10 O2 c1ccc(cc1)....
3 1LKD - BP6 C12 H8 Cl2 O2 c1cc(c(c(c....
4 1HAN - TBU C4 H10 O CC(C)(C)O
5 2WL9 - MBD C7 H8 O2 Cc1cccc(c1....
6 1KW6 - BPY C12 H10 O2 c1ccc(cc1)....
7 1KW8 - BPY C12 H10 O2 c1ccc(cc1)....
8 1EIR - BPY C12 H10 O2 c1ccc(cc1)....
9 1KWC - BPY C12 H10 O2 c1ccc(cc1)....
10 1KW9 - BPY C12 H10 O2 c1ccc(cc1)....
11 2ZI8 - SDT C19 H24 O4 Cc1ccc(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SDT; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 SDT 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2ZI8; Ligand: SDT; Similar sites found: 21
This union binding pocket(no: 1) in the query (biounit: 2zi8.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2P7Q GG6 0.01025 0.40254 None
2 5APJ 76E 0.03532 0.40172 1.12782
3 2EAE FUC 0.001065 0.46173 1.33333
4 2EAE FUL 0.0013 0.45489 1.33333
5 2EAE LBT 0.004221 0.41197 1.33333
6 4CCK OGA 0.01464 0.40444 2
7 2R5V HHH 0.0009926 0.43465 2.33333
8 3IU9 T07 0.03579 0.40993 2.43056
9 3ZGJ RMN 0.0002608 0.48513 4
10 1R6D NAD 0.04965 0.41394 4.66667
11 1R6D DAU 0.04831 0.41394 4.66667
12 1QG6 TCL 0.02895 0.42022 4.98084
13 2Y9G LBT 0.00949 0.42398 5.33333
14 2Y9G LAT 0.00949 0.42398 5.33333
15 5CXI 5TW 0.002597 0.44099 9.85222
16 3OUM TOF 0.002935 0.42648 10.7759
17 3HPY MCT 0.00004085 0.52444 33.3333
18 2IGA XX3 0.00001831 0.54894 36.6667
19 2IGA XX2 0.00002372 0.54064 36.6667
20 2IGA XXP 0.00003302 0.52767 36.6667
21 1F1V DHY 0.00004302 0.51551 40.6667
Pocket No.: 2; Query (leader) PDB : 2ZI8; Ligand: SDT; 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: 2zi8.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2ZI8; Ligand: SDT; Similar sites found: 276
This union binding pocket(no: 3) in the query (biounit: 2zi8.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3RF4 FUN 0.001017 0.45834 None
2 1NU4 MLA 0.004684 0.4244 None
3 2IYG FMN 0.006861 0.40855 None
4 3KPE TM3 0.0267 0.40565 None
5 3UEC ALA ARG TPO LYS 0.03664 0.4041 None
6 4PNO U5P 0.00746 0.4031 None
7 1G6O ADP 0.002473 0.40615 0.666667
8 1Y7P RIP 0.02578 0.41723 0.896861
9 2X61 CH 0.00004533 0.44599 1.16279
10 2X61 NGA GAL SIA 0.0003385 0.43557 1.16279
11 4KCF AKM 0.0000614 0.45359 1.33333
12 4MWV BCZ 0.0001651 0.42644 1.33333
13 1MG1 MAL 0.00002033 0.42012 1.33333
14 2JFV FLC 0.02882 0.40409 1.37457
15 2BGM NAJ 0.0002453 0.44008 1.43885
16 1F5F DHT 0.004572 0.40349 1.46341
17 3K37 BCZ 0.00004414 0.47736 1.66667
18 2QS8 MET 0.0001523 0.41575 1.66667
19 2YIV NBN 0.03681 0.404 1.66667
20 3NKT 1HN 0.0007188 0.40263 1.66667
21 1JA9 NDP 0.0001559 0.45458 1.82482
22 1JA9 PYQ 0.00006492 0.42636 1.82482
23 4EKV BTN 0.0004775 0.40739 1.88679
24 3NGU ADP 0.00571 0.40759 1.98676
25 3MAG 3MA 0.005599 0.46673 2
26 3NFZ 3NF 0.001854 0.43112 2
27 2ZWS PLM 0.04213 0.42617 2
28 1E5F PLP 0.002007 0.42072 2
29 2JC9 ADN 0.01261 0.41077 2
30 4A3R CIT 0.0004686 0.41031 2
31 4CCO OGA 0.01509 0.40737 2
32 4QN6 LNV 0.00002441 0.40656 2
33 1R0X ATP 0.0001368 0.42334 2.0979
34 4IVG ANP 0.000002734 0.49628 2.33333
35 4QDC ASD 0.000043 0.43731 2.33333
36 3VGL BGC 0.00003139 0.4354 2.33333
37 3U1T MLI 0.01154 0.42848 2.33333
38 1YHM AHD 0.01391 0.41373 2.33333
39 4HE2 AMP 0.0001276 0.40931 2.33333
40 3FSJ D7K 0.004309 0.4067 2.33333
41 2H6B 3C4 0.00005521 0.45907 2.4
42 1YRX FMN 0.003567 0.41135 2.47934
43 2Y7G AAE 0.005299 0.40489 2.48227
44 1YOE RIB 0.000003917 0.4613 2.48447
45 4AP9 1PS 0.00001021 0.41957 2.48756
46 1FX8 BOG 0.0001799 0.4548 2.4911
47 2GJ3 FAD 0.000529 0.40252 2.5
48 2ZO9 MLI 0.0005943 0.45344 2.55474
49 5DTF 5CT 0.02993 0.41694 2.6087
50 4IAE 1DX 0.00009863 0.44658 2.6455
51 2QCX PF1 0.01776 0.40892 2.6616
52 1A5Z OXM 0.00001296 0.58213 2.66667
53 2NZ2 ASP 0.00002516 0.52806 2.66667
54 3Q3C NAD 0.0001198 0.44639 2.66667
55 3O2K QRP 0.002585 0.43018 2.66667
56 4PB2 5UD 0.001041 0.42275 2.66667
57 2Q09 DI6 0.005806 0.42047 2.66667
58 4LCQ URQ 0.0001304 0.41769 2.66667
59 2HFK E4H 0.009782 0.41559 2.66667
60 1QW9 KHP 0.00009224 0.41486 2.66667
61 1OTH PAO 0.0002439 0.41451 2.66667
62 2NZ2 CIR 0.0003567 0.41176 2.66667
63 2PP3 LGT 0.004762 0.41063 2.66667
64 2ZX7 ZX7 0.0004029 0.40595 2.66667
65 3QV9 QV7 0.02267 0.40413 2.66667
66 3O2K DST 0.02028 0.40175 2.66667
67 1YBQ BDH 0.00007668 0.40142 2.66667
68 5DS8 GLY 5CT GLY ALA 0.01876 0.4242 2.7027
69 1CR1 TTP 0.00431 0.4067 2.7027
70 2C2A ADP 0.005196 0.40146 2.71318
71 2W3L DRO 0.006347 0.45535 2.77778
72 1I9G SAM 0.0008686 0.41345 2.85714
73 3TO7 COA 0.001296 0.40073 2.89855
74 4N02 FNR 0.000003791 0.49411 3
75 4QN7 G39 0.000008547 0.46196 3
76 1LTH NAD 0.0002117 0.44385 3
77 1VCO GLN 0.00005661 0.43573 3
78 1RM4 NDP 0.0005724 0.42984 3
79 4CMF PXG 0.0004688 0.4257 3
80 2VAR KDF 0.003045 0.42257 3
81 4KCT PYR 0.01082 0.40906 3
82 3RO7 TDR 0.00002068 0.4988 3.01887
83 3O03 NAP 0.002126 0.40982 3.09278
84 3H86 AP5 0.0009161 0.41871 3.125
85 3K9W ADE 0.003257 0.42235 3.20856
86 3K9W 4PS 0.003257 0.42235 3.20856
87 2YDW WSH 0.00815 0.40978 3.26797
88 1A8S PPI 0.009894 0.40424 3.2967
89 3CL7 HYN 0.0000004364 0.47477 3.33333
90 2P8B NSK 0.0002046 0.469 3.33333
91 1WRA PC 0.001817 0.46717 3.33333
92 2GGH NLQ 0.000000282 0.45636 3.33333
93 3VCA PRO 0.002378 0.44521 3.33333
94 4TSK NDP 0.0007075 0.42524 3.33333
95 1O9U ADZ 0.03254 0.41818 3.33333
96 4AF0 MOA 0.0004769 0.41489 3.33333
97 4HZO COA 0.01037 0.41449 3.33333
98 4C0C WVH 0.0008657 0.4125 3.33333
99 4A8H PUW 0.0002289 0.40543 3.33333
100 2FOI JPA 0.01082 0.40473 3.34572
101 2FR6 CTN 0.003225 0.40527 3.42466
102 3MB5 SAM 0.00003621 0.46084 3.52941
103 4M7F BM3 0.002708 0.43986 3.53982
104 2XD9 XD9 0.0009755 0.4543 3.59281
105 1WKL ATP 0.0003462 0.43975 3.64964
106 1WKL ADP 0.001241 0.42003 3.64964
107 2BLE 5GP 0.000005414 0.49552 3.66667
108 9LDT OXM 0.01106 0.45064 3.66667
109 3CKZ ZMR 0.0000414 0.44977 3.66667
110 3UXL CFI 0.0000001373 0.44751 3.66667
111 4QCK ASD 0.00003491 0.44622 3.66667
112 4HZX G39 0.00007086 0.44011 3.66667
113 1TV5 N8E 0.0004857 0.43452 3.66667
114 1JQ5 NAD 0.003011 0.4342 3.66667
115 3ZPG 5GP 0.02154 0.42762 3.66667
116 4LIT AKG 0.006899 0.42744 3.66667
117 1TV5 A26 0.0005212 0.42108 3.66667
118 4NAO AKG 0.02309 0.41388 3.66667
119 4W6Z ETF 0.03904 0.40809 3.66667
120 1JH7 UVC 0.02111 0.40553 3.7037
121 4DN8 BMA 0.005368 0.43817 3.84615
122 1UCN ADP 0.004582 0.41128 3.94737
123 3I8T LBT 0.000146 0.49491 4
124 1I2B UPG 0.000323 0.46761 4
125 1I2B USQ 0.000323 0.46761 4
126 1I2B NAD 0.000323 0.46761 4
127 4B7J G39 0.000009638 0.45718 4
128 1V5F FAD 0.002093 0.44432 4
129 1V5F TPP 0.002093 0.44432 4
130 4LKK SIA GAL 0.000618 0.4308 4
131 4WBD ADP 0.01123 0.42904 4
132 1I0Z OXM 0.0215 0.42766 4
133 1FA2 DOM 0.0001281 0.41791 4
134 4RJK PYR 0.04603 0.40445 4
135 3L6R MLI 0.03901 0.40276 4
136 4QDF 30Q 0.0006655 0.40203 4
137 3SHR CMP 0.001575 0.43898 4.01338
138 3KMT SAH 0.005662 0.40773 4.20168
139 1XX4 BAM 0.005041 0.4308 4.21456
140 3LTW HLZ 0.01731 0.41447 4.28571
141 1Q3Q ANP 0.000005205 0.49403 4.33333
142 2YP9 SIA CMO 0.0001819 0.45719 4.33333
143 4GQB 0XU 0.00006888 0.45404 4.33333
144 2YYJ 4HP 0.00026 0.45403 4.33333
145 2YYJ FAD 0.00026 0.45403 4.33333
146 4P87 4NP 0.00004823 0.43782 4.33333
147 2NVK NAP 0.01249 0.41096 4.33333
148 3SUC ATP 0.000946 0.40485 4.33333
149 1GPJ CIT 0.0289 0.40403 4.33333
150 1XE7 GUN 0.01496 0.43591 4.4335
151 2J5S KTA 0.0007217 0.4284 4.56274
152 3NOJ PYR 0.0008112 0.46582 4.62185
153 3L24 GOA 0.002508 0.47634 4.66667
154 3CXO 1N5 0.00001338 0.44962 4.66667
155 2GN2 C5P 0.001194 0.4248 4.66667
156 1ML4 PAL 0.0006337 0.41277 4.66667
157 3CXO 3LR 0.0002556 0.40931 4.66667
158 1E4E PHY 0.005204 0.40519 4.66667
159 4GZP G39 0.00001386 0.40472 4.66667
160 1C7S CBS 0.009687 0.40259 4.66667
161 2Z5Y HRM 0.0005129 0.40064 4.66667
162 3BHO B4P 0.009254 0.45486 4.80769
163 3OIG NAD 0.00002764 0.47254 4.88722
164 3OIG IMJ 0.000005149 0.46517 4.88722
165 1LDM NAD 0.0003217 0.44115 5
166 1ZFJ IMP 0.002326 0.42794 5
167 2Q8M AMP 0.002318 0.42727 5
168 2OWZ CIT 0.0003945 0.42507 5
169 3GJB AKG 0.005255 0.4223 5
170 1SQ5 PAU 0.02139 0.40074 5
171 1JCM 137 0.0001059 0.42027 5.01931
172 2FFC U5P 0.003214 0.40532 5.09915
173 1OMZ UD2 0.00001419 0.46658 5.11945
174 2Q1A 2KT 0.0004271 0.42393 5.11945
175 1VQ2 DDN 0.000122 0.45332 5.18135
176 4NVP 7CH 0.00005336 0.43834 5.26316
177 5A2J ALA PRO ASP THR ARG PRO 0.04566 0.40743 5.32787
178 1T26 GBD 0.00005403 0.48369 5.33333
179 1T26 NAI 0.00005403 0.48369 5.33333
180 3SQG COM 0.01462 0.44402 5.33333
181 5T63 ALA ALA ALA ALA 0.0008591 0.41392 5.33333
182 1ECM TSA 0.002695 0.43452 5.50459
183 1Y0L HAN 0.004587 0.47144 5.55556
184 2C1Q BTN 0.000008394 0.46819 5.55556
185 2QLX RM4 0.01264 0.42657 5.55556
186 1SJW NGV 0.007073 0.40018 5.55556
187 3FPZ AHZ 0.0002893 0.45117 5.66667
188 2Q8H TF4 0.02071 0.42851 5.66667
189 1Y42 TYR 0.006307 0.42389 5.66667
190 3TI8 LNV 0.00000792 0.41363 5.66667
191 1SS4 CIT 0.008426 0.49712 5.88235
192 2O66 FLC 0.02367 0.40327 5.92593
193 4M51 BEZ 0.001098 0.48589 6
194 1DXY COI 0.009947 0.44518 6
195 4M5P 23W 0.009642 0.43872 6
196 4M5P FMN 0.00142 0.4103 6
197 1YBH FAD 0.008204 0.40503 6
198 1QCA FUA 0.001224 0.4228 6.10329
199 4N7C AEF 0.007734 0.43687 6.25
200 3QDY A2G GAL 0.01769 0.42549 6.29371
201 3QDY CBS 0.02461 0.41254 6.29371
202 4LO6 SIA GAL 0.002128 0.46762 6.31579
203 2IMP NAI 0.00006152 0.47392 6.33333
204 1Z44 NPO 0.007115 0.47049 6.33333
205 4G1V FAD 0.0005498 0.44924 6.33333
206 1WL4 COA 0.0001237 0.43757 6.33333
207 1Z48 FMN 0.002427 0.41763 6.33333
208 2VDJ HSE 0.03143 0.41288 6.33333
209 3PVT 3HC 0.0009032 0.40428 6.33333
210 2RHQ GAX 0.001209 0.40903 6.46258
211 1BDB NAD 0.0003622 0.44384 6.4982
212 3F81 STT 0.001602 0.48646 6.55738
213 1WVC CTP 0.004506 0.41294 6.56371
214 4TMK T5A 0.0004279 0.45912 6.57277
215 2NLI FMN 0.00008634 0.4547 6.66667
216 2NLI LAC 0.00009853 0.45463 6.66667
217 4AF5 CIT 0.004865 0.44016 6.84211
218 1GSA ADP 0.00001983 0.46686 7
219 1GSA GSH 0.0001052 0.43738 7
220 3P7I P7I 0.003127 0.43714 7
221 4LHM AZZ 0.008577 0.42319 7
222 3P3N AKG 0.01305 0.4202 7
223 2WA4 069 0.004101 0.41743 7
224 2ZJF BSU 0.01367 0.40057 7
225 3QP4 HL0 0.004909 0.40614 7.14286
226 2C5S AMP 0.008238 0.41406 7.33333
227 4UAL 3FV 0.004635 0.40328 7.33333
228 1EDO NAP 0.00004575 0.47225 7.37705
229 4NTX AMR 0.008236 0.42136 7.56302
230 2VKL MLT 0.04019 0.41991 7.77778
231 4B16 NAG 0.02593 0.4304 7.89474
232 1SC3 MLI 0.04677 0.40409 7.95455
233 4OYA 1VE 0.001007 0.44162 8
234 3V1V GST 0.003626 0.40718 8
235 4G28 0W8 0.00645 0.41855 8.05369
236 3TFC PEP 0.004144 0.43183 8.33333
237 1RZM PEP 0.00465 0.42965 8.33333
238 4JP3 CIT 0.00784 0.40625 8.3682
239 1ZZ7 S0H 0.0009245 0.46013 8.58586
240 3SCH TB6 0.006024 0.43585 8.58586
241 5DRN 5CT 0.0174 0.43608 8.7963
242 4EXO PYR 0.01068 0.4365 8.90411
243 3DUR KDO 0.01213 0.41151 9.09091
244 3ZZS TRP 0.0000373 0.40933 9.23077
245 2VJJ RAM GLC GAL NAG NAG GLC 0.002347 0.40315 9.33333
246 1Y9Q MED 0.0003611 0.49258 9.375
247 2Q37 3AL 0.007508 0.42579 9.39227
248 43CA NPO 0.03386 0.43521 9.40171
249 2ET1 GLV 0.000008338 0.41457 9.45274
250 1G7V PAI 0.0004422 0.41601 9.50704
251 1TUV VK3 0.005084 0.46037 9.64912
252 1OFH ADP 0.001796 0.41296 10
253 2HVK TBA 0.0005897 0.4827 10.3774
254 3M0J OAF 0.0002695 0.41176 10.6667
255 1NXJ GLV 0.002312 0.43733 10.929
256 1NXJ TLA 0.004102 0.40712 10.929
257 3BY8 MLT 0.02564 0.41167 11.2676
258 1OGD RIP 0.00661 0.42301 11.4504
259 1EXB NDP 0.000942 0.42999 11.6505
260 1T0S BML 0.0006454 0.49742 11.6667
261 2BO4 FLC 0.009107 0.43344 11.6667
262 3BK2 U5P 0.002709 0.42459 11.6667
263 3PMD 11A 0.01164 0.40343 12.4183
264 3NJQ NJQ 0.00005921 0.43515 12.9534
265 1GJW GLC 0.01473 0.42334 13.3333
266 1GJW MAL 0.006164 0.41475 13.3333
267 1X1T NAD 0.000997 0.42917 13.4615
268 1XMV ADP 0.001648 0.4093 13.6667
269 1NVU GTP 0.000239 0.43868 14.4578
270 3R51 MMA 0.0181 0.43158 15.625
271 1Y75 NAG 0.01554 0.4024 16.9492
272 1UO5 PIH 0.01449 0.45285 17.6471
273 3EJ0 11X 0.001899 0.44952 17.8571
274 1GU3 BGC BGC BGC BGC BGC 0.01135 0.41277 18.1208
275 1C1L GAL BGC 0.002621 0.45951 18.2482
276 1N9L FMN 0.002777 0.40758 22.0183
Pocket No.: 4; Query (leader) PDB : 2ZI8; Ligand: SDT; 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: 2zi8.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback