Receptor
PDB id Resolution Class Description Source Keywords
4W97 1.6 Å NON-ENZYME: TRANSCRIPT_TRANSLATE STRUCTURE OF KETOSTEROID TRANSCRIPTIONAL REGULATOR KSTR2 OF MYCOBACTERIUM TUBERCULOSIS MYCOBACTERIUM TUBERCULOSIS CHOLESTEROL CATABOLISM KSTR2 TRANSCRIPTION REGULATOR TETTURN-HELIX STRUCTURAL GENOMICS MIDWEST CENTER FOR STRUCTUGENOMICS MCSG PSI-BIOLOGY TRANSCRIPTION
Ref.: STRUCTURAL AND FUNCTIONAL CHARACTERIZATION OF A KET TRANSCRIPTIONAL REGULATOR OF MYCOBACTERIUM TUBERCUL J.BIOL.CHEM. V. 290 872 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:305;
A:304;
A:302;
A:303;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
UCA A:301;
Valid;
none;
Kd = 80 nM
987.798 C34 H52 N7 O19 P3 S C[C@]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4W97 1.6 Å NON-ENZYME: TRANSCRIPT_TRANSLATE STRUCTURE OF KETOSTEROID TRANSCRIPTIONAL REGULATOR KSTR2 OF MYCOBACTERIUM TUBERCULOSIS MYCOBACTERIUM TUBERCULOSIS CHOLESTEROL CATABOLISM KSTR2 TRANSCRIPTION REGULATOR TETTURN-HELIX STRUCTURAL GENOMICS MIDWEST CENTER FOR STRUCTUGENOMICS MCSG PSI-BIOLOGY TRANSCRIPTION
Ref.: STRUCTURAL AND FUNCTIONAL CHARACTERIZATION OF A KET TRANSCRIPTIONAL REGULATOR OF MYCOBACTERIUM TUBERCUL J.BIOL.CHEM. V. 290 872 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 257 families.
1 4W97 Kd = 80 nM UCA C34 H52 N7 O19 P3 S C[C@]12CCC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 222 families.
1 4W97 Kd = 80 nM UCA C34 H52 N7 O19 P3 S C[C@]12CCC....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 185 families.
1 4W97 Kd = 80 nM UCA C34 H52 N7 O19 P3 S C[C@]12CCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: UCA; Similar ligands found: 114
No: Ligand ECFP6 Tc MDL keys Tc
1 UCA 1 1
2 1HE 0.738562 0.956044
3 BCO 0.738562 0.955556
4 SCA 0.729032 0.955556
5 MLC 0.727273 0.955556
6 1VU 0.72549 0.966667
7 CAA 0.722581 0.966292
8 ACO 0.721854 0.988764
9 3HC 0.716129 0.966292
10 IVC 0.716129 0.966292
11 GRA 0.71519 0.955556
12 HXC 0.71519 0.977778
13 CO6 0.714286 0.977528
14 MFK 0.7125 0.977778
15 ST9 0.7125 0.977778
16 MYA 0.7125 0.977778
17 5F9 0.7125 0.977778
18 UCC 0.7125 0.977778
19 DCC 0.7125 0.977778
20 CO8 0.70625 0.977778
21 HGG 0.702532 0.955556
22 3KK 0.701299 0.977528
23 YNC 0.701219 0.945055
24 FAQ 0.698113 0.977528
25 CAO 0.697368 0.923913
26 COS 0.697368 0.934066
27 OXK 0.696774 0.955556
28 1GZ 0.691824 0.945055
29 MCA 0.689873 0.966667
30 COO 0.689873 0.955556
31 TGC 0.689441 0.945055
32 2MC 0.687898 0.935484
33 CMC 0.681529 0.934066
34 IRC 0.68125 0.966292
35 FYN 0.679487 0.955056
36 HDC 0.678788 0.977778
37 COK 0.675159 0.934066
38 SOP 0.675159 0.955556
39 MC4 0.675 0.925532
40 A1S 0.672956 0.955556
41 CS8 0.672727 0.967033
42 BYC 0.670807 0.977528
43 COW 0.670807 0.966667
44 4KX 0.668675 0.945652
45 0T1 0.666667 0.933333
46 COA 0.666667 0.955056
47 BCA 0.666667 0.966667
48 MRR 0.664671 0.977778
49 MRS 0.664671 0.977778
50 1CZ 0.664634 0.945055
51 2CP 0.664596 0.945055
52 30N 0.664516 0.876289
53 DCA 0.664474 0.933333
54 WCA 0.662651 0.956044
55 3CP 0.660494 0.934066
56 COF 0.660494 0.913979
57 8Z2 0.656805 0.967033
58 FCX 0.656051 0.903226
59 FAM 0.656051 0.913043
60 2NE 0.654545 0.956044
61 AMX 0.653846 0.94382
62 ETB 0.653595 0.922222
63 4BN 0.652406 0.956989
64 5TW 0.652406 0.956989
65 DAK 0.650888 0.945652
66 2KQ 0.650307 0.977778
67 SCO 0.649682 0.933333
68 CMX 0.649682 0.933333
69 0ET 0.646707 0.956044
70 4CA 0.646341 0.945055
71 SCD 0.645963 0.933333
72 HAX 0.641509 0.913043
73 CAJ 0.635802 0.934066
74 CIC 0.634731 0.934066
75 CCQ 0.634731 0.935484
76 CA6 0.63354 0.887755
77 MCD 0.63354 0.955556
78 1CV 0.633136 0.955556
79 0FQ 0.630952 0.955556
80 4CO 0.630952 0.945055
81 NHQ 0.630058 0.944444
82 NMX 0.62963 0.865979
83 UOQ 0.629412 0.956044
84 NHM 0.629412 0.956044
85 NHW 0.629412 0.956044
86 01K 0.628571 0.955556
87 01A 0.627219 0.914894
88 1HA 0.622857 0.956044
89 YE1 0.618182 0.944444
90 HFQ 0.616279 0.934783
91 CA8 0.610778 0.887755
92 S0N 0.605882 0.934066
93 COT 0.597765 0.955556
94 CA3 0.582418 0.955556
95 CO7 0.579882 0.955556
96 CA5 0.575269 0.914894
97 93M 0.573684 0.945055
98 93P 0.572192 0.945055
99 JBT 0.554455 0.936842
100 PLM COA 0.553672 0.945055
101 COA PLM 0.553672 0.945055
102 COA MYR 0.553672 0.945055
103 COD 0.546584 0.94382
104 OXT 0.535 0.956989
105 HMG 0.533708 0.923077
106 BSJ 0.517413 0.924731
107 191 0.467033 0.868687
108 ACE SER ASP ALY THR NH2 COA 0.460094 0.913043
109 SFC 0.453125 0.977778
110 RFC 0.453125 0.977778
111 PAP 0.446667 0.775281
112 0WD 0.439306 0.774194
113 PPS 0.428571 0.721649
114 A3P 0.406667 0.764045
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4W97; Ligand: UCA; Similar sites found: 225
This union binding pocket(no: 1) in the query (biounit: 4w97.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2VKL MLT 0.005177 0.46274 None
2 1O68 KIV 0.002381 0.43616 None
3 3SJ0 DXC 0.006509 0.43472 None
4 1Y75 NAG 0.002487 0.42988 None
5 2F01 BTQ 0.002414 0.42447 None
6 1Q3P GLU ALA GLN THR ARG LEU 0.001624 0.41792 None
7 3UEC ALA ARG TPO LYS 0.005568 0.43793 1.36986
8 3K3G MMU 0.01392 0.40577 1.5
9 3I0O SMI 0.005625 0.42561 1.76991
10 3ZGE ASP 0.0002008 0.51572 2
11 3BHO B4P 0.02554 0.42549 2
12 4KGM ATP 0.00413 0.41138 2
13 2Q09 DI6 0.007426 0.41025 2
14 1KTC NGA 0.01001 0.40954 2
15 3JQ3 ADP 0.006872 0.40707 2
16 2PP3 LGT 0.005206 0.40329 2
17 1XMU ROF 0.0145 0.40463 2.01005
18 3EJ0 11X 0.005228 0.42426 2.04082
19 4EXO PYR 0.01202 0.42838 2.05479
20 1RYI GOA 0.02673 0.43097 2.09424
21 3F81 STT 0.01019 0.43903 2.18579
22 4LWM MHO 0.03024 0.44669 2.30415
23 4M5P MLA 0.007521 0.45405 2.5
24 3P7I P7I 0.00207 0.43875 2.5
25 4KCT PYR 0.002523 0.42962 2.5
26 1FP2 HMO 0.001461 0.4196 2.5
27 1FP2 SAH 0.002237 0.41715 2.5
28 1JQ5 NAD 0.02682 0.40808 2.5
29 3VCA PRO 0.01608 0.40304 2.5
30 3LST SAH 0.007869 0.40049 2.5
31 2F59 INI 0.001859 0.40757 2.54777
32 1JH7 UVC 0.01047 0.41368 2.6455
33 2WGC SIA GAL BGC 0.004646 0.47515 2.92398
34 1ZS6 ADP 0.00425 0.42027 2.95858
35 1H2M OGA 0.0006498 0.47416 3
36 1H2K OGA 0.0007019 0.47263 3
37 3P3N AKG 0.0008196 0.46957 3
38 4B7E OGA 0.0009562 0.45952 3
39 2WA4 069 0.001289 0.43103 3
40 3SHR CMP 0.00176 0.43077 3
41 1XE7 GUN 0.02682 0.41735 3
42 3ZF8 GDP 0.003977 0.41659 3
43 1A5Z OXM 0.02861 0.40972 3
44 3BRE C2E 0.01945 0.40673 3
45 4UAL 3FV 0.002724 0.40564 3
46 1Y1A GSH 0.003424 0.48788 3.27869
47 3S9K CIT 0.001773 0.50631 3.38983
48 3QDT A2G GAL 0.001385 0.47454 3.4965
49 3QDY A2G GAL 0.00177 0.46932 3.4965
50 1O9U ADZ 0.000526 0.50493 3.5
51 1CKM GTP 0.001994 0.43385 3.5
52 2P69 PLP 0.007851 0.41922 3.5
53 2B7N NTM 0.008426 0.41786 3.5
54 2XVE FAD 0.005771 0.40896 3.5
55 2Q1A 2KT 0.02564 0.4012 3.5
56 4J6C STR 0.02953 0.40057 3.5
57 3E81 SLB 0.006132 0.42396 3.65854
58 2QLX RM4 0.008039 0.43037 3.7037
59 1POC GEL 0.002871 0.40483 3.73134
60 3GM5 CIT 0.004083 0.43777 3.77358
61 2Q37 3AL 0.007295 0.42063 3.8674
62 2VWA PTY 0.02453 0.40977 3.9604
63 3TDC 0EU 0.004764 0.45027 4
64 3MAG 3MA 0.01581 0.43672 4
65 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.008516 0.43576 4
66 4C6F DOR 0.001481 0.43377 4
67 4C6F NCD 0.001481 0.43377 4
68 4WBD ADP 0.007247 0.43251 4
69 1FBL HTA 0.002624 0.42383 4
70 2NVK NAP 0.004735 0.42343 4
71 3DX5 DHB 0.002705 0.4233 4
72 1Y7P RIP 0.01534 0.42315 4
73 1Z45 GAL 0.005109 0.42202 4
74 2HFK E4H 0.005669 0.42009 4
75 2JFV FLC 0.01587 0.41079 4
76 4WBD CIT 0.02754 0.41054 4
77 3GTD MLI 0.01313 0.40935 4
78 4W6Z ETF 0.02943 0.4091 4
79 3ZUY TCH 0.006742 0.4074 4
80 3DG6 MUC 0.004246 0.40664 4
81 4Q0A 4OA 0.00239 0.40378 4
82 3CQ5 PMP 0.0127 0.4006 4
83 4F8L GAL 0.01282 0.45037 4.13793
84 4P9Z NMI PTR 02K ASN NH2 0.0159 0.40093 4.2735
85 3RF4 FUN 0.004291 0.42526 4.31034
86 2DTJ THR 0.004669 0.4138 4.49438
87 1WRA PC 0.0026 0.45358 4.5
88 4M51 BEZ 0.004557 0.44913 4.5
89 1PX8 XYP 0.002296 0.44277 4.5
90 3O2K DST 0.004415 0.42473 4.5
91 1EYQ NAR 0.003651 0.42299 4.5
92 1QH9 LAC 0.009793 0.4204 4.5
93 4LIT AKG 0.007782 0.41939 4.5
94 4N7C AEF 0.006365 0.43518 4.54545
95 2PR5 FMN 0.0008768 0.41891 4.54545
96 1OGD RIP 0.01434 0.40285 4.58015
97 1W3R PYR 0.002061 0.46607 4.62963
98 3DGB MUC 0.000758 0.43999 4.71204
99 1H16 DTL 0.00673 0.44828 5
100 1H16 PYR 0.009627 0.43314 5
101 1X8X TYR 0.002056 0.42807 5
102 4CCN OGA 0.01043 0.41916 5
103 1E2S CSN 0.002148 0.41781 5
104 3CEV ARG 0.007138 0.41096 5
105 4CCO OGA 0.009727 0.41008 5
106 2F2U M77 0.007387 0.40581 5
107 2C7G FAD 0.007683 0.40107 5
108 1YOA FMN 0.0273 0.43182 5.03145
109 3KMT SAH 0.004057 0.40739 5.04202
110 1C1L GAL BGC 0.01043 0.42501 5.10949
111 3WUD GLC GAL 0.03661 0.40437 5.14706
112 3EW2 BTN 0.005827 0.4146 5.18518
113 1JAC AMG 0.04215 0.41368 5.26316
114 4OHB 5HM 0.004377 0.40211 5.26316
115 1Z42 HBA 0.004261 0.4828 5.5
116 1Q11 TYE 0.002623 0.43437 5.5
117 1Z44 NPO 0.02804 0.43116 5.5
118 1Z42 FMN 0.001877 0.4247 5.5
119 1R6W 164 0.002373 0.41187 5.5
120 1Z44 FMN 0.003225 0.41115 5.5
121 1Z48 FMN 0.002737 0.40959 5.5
122 1Z41 FMN 0.002764 0.40944 5.5
123 3MTW M3R 0.00479 0.40067 5.5
124 2Z9V PXM 0.01614 0.40065 5.5
125 2YLD CMO 0.000677 0.47335 5.51181
126 1Y2W NAG 0.0213 0.40492 5.6338
127 3ZPG 5GP 0.0004372 0.50903 6
128 3U1T MLI 0.01223 0.42172 6
129 2W8Q SIN 0.01493 0.4176 6
130 4LHM AZZ 0.01277 0.40987 6
131 4JWX 1N4 0.0102 0.40919 6
132 4K90 MLA 0.02073 0.40711 6
133 1XOC VAL ASP SER LYS ASN THR SER SER TRP 0.003426 0.40105 6
134 1TUV VK3 0.02111 0.42273 6.14035
135 1RZM E4P 0.0006058 0.48349 6.5
136 1B74 DGN 0.001321 0.47556 6.5
137 1ZED PNP 0.001218 0.46916 6.5
138 2IZ1 ATR 0.002802 0.44523 6.5
139 2JBH 5GP 0.004848 0.41791 6.5
140 1QDS PGA 0.004678 0.41377 6.5
141 1RZM PEP 0.008869 0.41179 6.5
142 2DWU DGL 0.009886 0.4051 6.5
143 1NF8 ISC 0.00757 0.40114 6.5
144 1SS4 GSH 0.01018 0.45842 6.53595
145 3PMD 11A 0.0009031 0.44236 6.53595
146 2YDW WSH 0.001297 0.43607 6.53595
147 3SCH TB6 0.008441 0.42336 6.56566
148 3I6B KDO 0.002684 0.43394 6.66667
149 1V7R CIT 0.02555 0.42548 6.98925
150 2V5E SCR 0.0001089 0.55234 7
151 2XDQ MGX 0.01596 0.429 7
152 3SQG TP7 0.002629 0.41024 7
153 1I0Z OXM 0.03937 0.40869 7
154 2ZJF BSU 0.008957 0.40245 7
155 2AMV BIN 0.00604 0.40088 7
156 1VQ2 DDN 0.0004041 0.43522 7.25389
157 3H86 AP5 0.004919 0.40098 7.29167
158 1N9L FMN 0.001546 0.41035 7.33945
159 2O66 FLC 0.01791 0.40336 7.40741
160 4RJK PYR 0.002849 0.45916 7.5
161 1GEG GLC 0.00568 0.45027 7.5
162 2ZJ5 ADP 0.004866 0.42839 7.5
163 3BK2 U5P 0.003628 0.41357 7.5
164 3NNF AKG 0.01404 0.41323 7.5
165 1P72 ADP 0.001742 0.40002 7.5
166 1BTN I3P 0.01108 0.45363 7.54717
167 3RV5 DXC 0.0004985 0.41327 7.86517
168 2YIV YIV 0.01449 0.42437 8
169 1ULE GLA GAL NAG 0.01828 0.41937 8
170 2VQ5 LDP 0.02653 0.4176 8
171 2VQ5 HBA 0.01628 0.41581 8
172 2YIV NBN 0.02039 0.41115 8
173 3CXQ GLP 0.01031 0.41399 8.15217
174 2BZ1 TAU 0.00753 0.46337 8.16327
175 1H8P PC 0.0007445 0.49722 8.25688
176 2Y7P SAL 0.001625 0.44323 8.5
177 1T10 F6P 0.01547 0.40618 8.5
178 4DYO SD4 0.0124 0.40102 8.5
179 1F1V DHY 0.0028 0.42776 9
180 3LTW HLZ 0.01518 0.41168 9
181 1SC3 MLI 0.006799 0.44058 9.09091
182 1ECM TSA 0.004603 0.41884 9.17431
183 1WGC SIA GAL BGC 0.00993 0.44758 9.35672
184 4B16 NAG 0.01178 0.4436 9.5
185 3I51 45C 0.002085 0.42292 9.5
186 4O8A 2OP 0.02175 0.42207 9.5
187 2FR6 URI 0.003004 0.40033 9.58904
188 1KDK DHT 0.0005563 0.4135 9.60452
189 1DXY COI 0.0006324 0.50084 10
190 1QZZ SAM 0.001747 0.4212 10
191 3PMA SCR 0.006751 0.41686 10
192 2FOI JPA 0.007235 0.40617 10
193 1B55 4IP 0.001947 0.41942 10.0592
194 3L24 GOA 0.01829 0.42595 10.5
195 4TMK T5A 0.0004733 0.41945 10.5
196 2OHV NHL 0.006018 0.41402 10.5
197 2QCX PF1 0.01107 0.41263 10.6464
198 1AUA BOG 0.000107 0.49354 11
199 1A59 CIT 0.007522 0.43174 11
200 1XX4 BAM 0.002262 0.47253 11.5
201 1DRJ RIP 0.03177 0.43041 11.5
202 2RCN GDP 0.002956 0.42176 11.5
203 4LH7 NMN 0.01996 0.41602 11.5
204 2Y7G AAE 0.001547 0.41869 11.7021
205 2W3L DRO 0.002417 0.47106 11.8056
206 2VAR KDG 0.0001485 0.46747 12.5
207 2VAR KDF 0.0001906 0.46327 12.5
208 1P1M MET 0.0007239 0.40982 12.5
209 3BY8 MLT 0.01073 0.42443 12.6761
210 2BO4 FLC 0.004125 0.4441 13.5
211 1GJW MAL 0.001345 0.43544 13.5
212 1Y42 TYR 0.006763 0.41682 13.5
213 4COQ SAN 0.01227 0.41592 14.17
214 2JC9 ADN 0.00248 0.43541 14.5
215 1I1Q TRP 0.005183 0.41671 15
216 2R42 FPS 0.0022 0.40129 15
217 3KJQ B94 0.007527 0.40124 15.2439
218 3W54 RNB 0.0004252 0.44436 16.5
219 3B9Z CO2 0.009726 0.42054 17.5
220 4K30 NLG 0.007822 0.41412 17.5
221 1MOQ GLP 0.002545 0.40283 18
222 3TFC PEP 0.004989 0.42246 22.5
223 1EB9 HBA 0.001076 0.43408 24.5
224 1T0S BML 0.002486 0.46207 25.5
225 2VDJ HSE 0.006299 0.44221 30.5
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