Receptor
PDB id Resolution Class Description Source Keywords
3AQT 2.5 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ROLR (NCGL1110) COMPLEX WITH LIGAND RES CORYNEBACTERIUM GLUTAMICUM HELIX-TURN-HELIX ALL ALPHA TRANSCRIPTION TRANSCRIPTION RETRANSCRIPTION REGULATOR ALL HELIX TETR FAMILY TRANSCRIPTREPRESSOR RESORCINOL BINDING DNA BINDING
Ref.: CRYSTAL STRUCTURES OF THE TRANSCRIPTIONAL REPRESSOR REVEALS A NOVEL RECOGNITION MECHANISM BETWEEN INDUC REGULATOR. PLOS ONE V. 6 19529 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
RCO A:230;
B:230;
Valid;
Valid;
none;
none;
Kd = 0.19 uM
110.111 C6 H6 O2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3AQT 2.5 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ROLR (NCGL1110) COMPLEX WITH LIGAND RES CORYNEBACTERIUM GLUTAMICUM HELIX-TURN-HELIX ALL ALPHA TRANSCRIPTION TRANSCRIPTION RETRANSCRIPTION REGULATOR ALL HELIX TETR FAMILY TRANSCRIPTREPRESSOR RESORCINOL BINDING DNA BINDING
Ref.: CRYSTAL STRUCTURES OF THE TRANSCRIPTIONAL REPRESSOR REVEALS A NOVEL RECOGNITION MECHANISM BETWEEN INDUC REGULATOR. PLOS ONE V. 6 19529 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3AQT Kd = 0.19 uM RCO C6 H6 O2 c1cc(cc(c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 3AQT Kd = 0.19 uM RCO C6 H6 O2 c1cc(cc(c1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 3AQT Kd = 0.19 uM RCO C6 H6 O2 c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: RCO; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 RCO 1 1
2 CRS 0.545455 0.6875
3 3HB 0.444444 0.722222
4 53C 0.428571 0.705882
5 IPH 0.421053 0.666667
6 13X 0.411765 0.9375
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3AQT; Ligand: RCO; 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: 3aqt.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3AQT; Ligand: RCO; Similar sites found: 235
This union binding pocket(no: 2) in the query (biounit: 3aqt.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.0008687 0.47112 None
2 4O4Z N2O 0.0001332 0.42461 None
3 1ECM TSA 0.006487 0.42279 None
4 1ZDU P3A 0.02608 0.41235 None
5 4ZGM 32M 0.01203 0.40929 None
6 2QM9 TDZ 0.02999 0.40555 None
7 4XB4 45D 0.03412 0.40145 None
8 2EW5 Y12 0.03154 0.40008 None
9 1ATL 0QI 0.003388 0.45799 0.990099
10 5V13 JH3 0.00525 0.44129 1.22449
11 3NMV PYV 0.01697 0.40884 1.22449
12 1M13 HYF 0.04396 0.40404 1.22449
13 2E2R 2OH 0.002702 0.47677 1.22951
14 4AZP A9M 0.0366 0.40348 1.44928
15 1SR7 MOF 0.001981 0.48048 1.63265
16 4OAR 2S0 0.002357 0.46217 1.63265
17 1OUK 084 0.03205 0.45195 1.63265
18 3G5D 1N1 0.0162 0.44605 1.63265
19 3VRV YSD 0.03504 0.42509 1.63265
20 2WPX ACO 0.01586 0.41506 1.63265
21 1DB1 VDX 0.03965 0.4082 1.63265
22 2EVL GAL SPH EIC 0.03952 0.42441 1.91388
23 4BAE RWX 0.002467 0.44406 1.95122
24 1SBR VIB 0.0005575 0.47462 2
25 4LSJ LSJ 0.004059 0.44932 2.04082
26 4P6X HCY 0.004095 0.4466 2.04082
27 2Z7I 742 0.03024 0.44077 2.04082
28 3BQD DAY 0.008313 0.43269 2.04082
29 4IS0 1R4 0.02753 0.40338 2.07469
30 2AK3 AMP 0.01179 0.40126 2.21239
31 1Q3A NGH 0.01094 0.41643 2.42424
32 2A3I C0R 0.001939 0.46747 2.44898
33 5L7G 6QE 0.002497 0.46258 2.44898
34 1YOK P6L 0.007238 0.45217 2.44898
35 1NHZ 486 0.008237 0.43536 2.44898
36 3JRS A8S 0.008953 0.42689 2.44898
37 3G4G D71 0.01468 0.419 2.44898
38 3G58 988 0.01046 0.41644 2.44898
39 3KDU NKS 0.04269 0.41464 2.44898
40 4NKW PLO 0.01597 0.41302 2.44898
41 5JFS 6K0 0.04882 0.41227 2.44898
42 4Y2H SAH 0.04016 0.41226 2.44898
43 4QWT ACD 0.02299 0.41168 2.44898
44 3ICT COA 0.04062 0.40865 2.44898
45 5KJU 6TO 0.02491 0.40285 2.44898
46 3SVJ 4LI 0.00914 0.43318 2.46305
47 1HFS L04 0.04097 0.40849 2.5
48 3TTZ 07N 0.009186 0.41405 2.52525
49 1DKF OLA 0.0004408 0.40731 2.57511
50 4POJ 2VP 0.001063 0.48099 2.5974
51 3FS1 MYR 0.01436 0.41322 2.6087
52 4RC8 STE 0.005254 0.44292 2.7027
53 2D5Z L35 0.04558 0.43532 2.73973
54 4GGL CJC 0.008163 0.42053 2.7907
55 2ZFU SAH 0.0261 0.40726 2.7907
56 3B9Z CO2 0.004574 0.43709 2.85714
57 5CX6 CDP 0.001736 0.43063 2.85714
58 4MRV HGD 0.01463 0.40938 2.85714
59 4MRP GSH 0.001552 0.40559 2.85714
60 5VZ0 2BA 0.01968 0.40024 2.85714
61 1H9G COA MYR 0.02346 0.41602 2.88066
62 1ZVX FIN 0.04856 0.40679 3.06748
63 4QBK 3NZ 0.0152 0.40382 3.09278
64 3ZUY TCH 0.01238 0.41222 3.09598
65 2EV1 OLA 0.003287 0.45855 3.15315
66 3H0A D30 0.002862 0.46495 3.26531
67 2BIF BOG 0.004849 0.44739 3.26531
68 3H0A 9RA 0.003841 0.4426 3.26531
69 1FCZ 156 0.01041 0.43086 3.26531
70 3FUR Z12 0.04467 0.4149 3.26531
71 3MDV CL6 0.02707 0.41351 3.26531
72 3L0E G58 0.02961 0.41127 3.26531
73 3CQD ATP 0.03763 0.4112 3.26531
74 4V24 GYR 0.03644 0.40434 3.26531
75 2BNE U5P 0.02292 0.40934 3.3195
76 1PNO NAP 0.01272 0.43098 3.33333
77 4U0S ADP 0.0108 0.41968 3.48837
78 1YMT DR9 0.01491 0.43103 3.65854
79 1IID NHM 0.009534 0.45214 3.67347
80 2QE4 JJ3 0.01251 0.44645 3.67347
81 4COL DTP 0.004249 0.43981 3.67347
82 2QZO KN1 0.005965 0.4361 3.67347
83 2QA8 GEN 0.004783 0.43567 3.67347
84 2RH1 CAU 0.007755 0.43049 3.67347
85 4F97 GDP 0.009947 0.41698 3.67347
86 1VPV PLM 0.01928 0.41613 3.67347
87 4LRZ ADP 0.01531 0.41334 3.67347
88 1KNR FAD 0.04555 0.41099 3.67347
89 1MGP PLM 0.03045 0.40406 3.67347
90 3KFC 61X 0.04363 0.40395 3.67347
91 1YP0 PEF 0.01472 0.42479 3.76569
92 3R1V AZB 0.00479 0.44862 3.93701
93 1XZ3 ICF 0.008382 0.41995 4.02299
94 2I0G I0G 0.00696 0.46672 4.08163
95 2BJ4 OHT 0.002967 0.4564 4.08163
96 5KOR GDP 0.004189 0.44907 4.08163
97 3KMZ EQO 0.01237 0.43366 4.08163
98 4RW3 PLM 0.01443 0.42456 4.08163
99 4RW3 TDA 0.006265 0.42338 4.08163
100 4CS4 AXZ 0.03346 0.42002 4.08163
101 1YYE 196 0.01001 0.41969 4.08163
102 2Q8H TF4 0.002471 0.41302 4.08163
103 3ZS7 ATP 0.02007 0.41287 4.08163
104 1OLM VTQ 0.0278 0.41225 4.08163
105 4CS4 ANP 0.04054 0.41126 4.08163
106 2P1C GG3 0.03287 0.40914 4.08163
107 3DCT 064 0.03156 0.4067 4.08163
108 1QV1 CZH 0.04615 0.4028 4.10256
109 2FP2 TSA 0.00253 0.45378 4.21687
110 3OJI PYV 0.01425 0.41808 4.2328
111 1KSH GDP 0.02513 0.4033 4.30108
112 3FAL REA 0.001888 0.4532 4.4898
113 1P0H ACO 0.03536 0.4348 4.4898
114 1ZOA 140 0.02435 0.42024 4.4898
115 2YNC YNC 0.02987 0.4171 4.4898
116 4C2X NHW 0.03374 0.41702 4.4898
117 2Q0D ATP 0.04123 0.40908 4.4898
118 3WCA FPS 0.04659 0.40375 4.4898
119 1H65 GDP 0.02627 0.40284 4.4898
120 4P3H 25G 0.02327 0.41087 4.66321
121 4EKQ NPO 0.003759 0.4473 4.81283
122 1ZGA HMK 0.001319 0.46275 4.89796
123 3KDJ A8S 0.01089 0.42363 4.89796
124 3H2K BOG 0.01299 0.41686 4.89796
125 1BII ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 0.02775 0.4121 4.89796
126 4A1O JLN 0.02582 0.40829 4.89796
127 3MBG FAD 0.03841 0.40071 5.03597
128 4ZOM 4Q3 0.02045 0.45267 5.30612
129 4ORM ORO 0.03189 0.43653 5.30612
130 4ORM 2V6 0.03189 0.43653 5.30612
131 4ORM FMN 0.03189 0.43653 5.30612
132 3I51 6PL 0.01508 0.42919 5.30612
133 3I51 45C 0.006893 0.42712 5.30612
134 3MKN DNB 0.01526 0.40991 5.30612
135 1KZN CBN 0.003716 0.44528 5.36585
136 2HW2 RFP 0.03185 0.40716 5.59441
137 3NBK PNS 0.01723 0.41666 5.64972
138 2PRG BRL 0.00589 0.43551 5.68182
139 1WDK N8E 0.002054 0.45758 5.71429
140 2PX6 DH9 0.008735 0.42741 5.71429
141 5B4B LP5 0.01477 0.42702 5.71429
142 3ETG GWD 0.01312 0.41789 5.71429
143 5UI2 EQ3 0.03399 0.41049 5.71429
144 3P5P A3C 0.02857 0.40381 5.71429
145 2VL8 CTS 0.03331 0.40124 5.71429
146 2VL8 UDP 0.02977 0.40069 5.71429
147 3ZLM ANP 0.009674 0.42526 5.85106
148 4K49 HFQ 0.04353 0.40697 5.88235
149 1MDC PLM 0.02108 0.41424 6.06061
150 2Q1H AS4 0.005128 0.44114 6.12245
151 4KIB SAH 0.009927 0.42112 6.12245
152 5V3Y 5V8 0.009475 0.41456 6.12245
153 3KRU FMN 0.02961 0.41429 6.12245
154 4FCW ADP 0.01932 0.40173 6.12245
155 4LJ9 ACP 0.01812 0.4012 6.12245
156 5X80 SAL 0.0007693 0.45895 6.25
157 1N8V BDD 0.02689 0.42007 6.25
158 1JGS SAL 0.01688 0.40984 6.52174
159 2AMV BIN 0.02248 0.43725 6.53061
160 4WAS NAP 0.03699 0.41152 6.53061
161 2PX8 MGT 0.01404 0.40991 6.53061
162 4ZW3 4S9 0.04125 0.40902 6.53061
163 4WAS COO 0.04294 0.40678 6.53061
164 3QCP FAD 0.021 0.4186 6.93878
165 4DD8 BAT 0.01136 0.40942 6.93878
166 1VPD TLA 0.008648 0.40693 6.93878
167 4DVE BTN 0.01892 0.40152 7.07071
168 5G3N X28 0.0317 0.4001 7.08661
169 5C1M 4VO 0.01294 0.41228 7.2
170 1Q1Y BB2 0.008831 0.42386 7.32984
171 2QJY SMA 0.02987 0.4084 7.48663
172 3D78 NBB 0.01679 0.41779 7.56302
173 4QEK GLC 0.01455 0.40356 7.6412
174 3EE4 MYR 0.0001334 0.52606 7.7551
175 3PE2 E1B 0.01492 0.44314 8.16327
176 2WCJ M21 0.01437 0.42398 8.51064
177 2AEL SAZ 0.01053 0.42275 8.57143
178 3RDE OYP 0.02621 0.40413 8.57143
179 2OKL BB2 0.004018 0.44482 8.64865
180 3M6P BB2 0.01641 0.41071 8.80829
181 3RET PYR 0.005145 0.4345 8.91089
182 3SP6 IL2 0.003033 0.45429 8.97959
183 3QCJ NX4 0.01246 0.42525 8.97959
184 3GWT 066 0.03206 0.41576 8.97959
185 1GHE ACO 0.005678 0.44611 9.03955
186 3N7S 3N7 0.003722 0.41784 9.375
187 1P6D 3PC 0.007083 0.43248 9.38776
188 1UOU CMU 0.01041 0.42 9.38776
189 2JC9 ADN 0.01084 0.40781 9.38776
190 4IA6 EIC 0.008658 0.40053 9.38776
191 1IT7 GUN 0.01524 0.40265 9.79592
192 2EIX FAD 0.01563 0.42991 10.6122
193 3QFJ LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.02844 0.4277 10.9091
194 5UGW GSH 0.0001677 0.49386 11.4286
195 3S7O LBV 0.003745 0.46508 11.4286
196 4HBM 0Y7 0.007787 0.4209 11.6667
197 5IR4 ZPE 0.009787 0.45226 11.8367
198 1X0P FAD 0.01181 0.41551 12.5874
199 2Q2Y MKR 0.02589 0.42531 12.6531
200 2Q2Y ADP 0.02689 0.42531 12.6531
201 5KD8 TNR 0.01552 0.40217 13.4694
202 1R5L VIV 0.0159 0.4204 14.2857
203 3ZC7 ATP 0.01942 0.40751 14.2857
204 3HY9 098 0.01557 0.41806 14.4796
205 4B7P 9UN 0.02779 0.43031 14.7826
206 3P9T TCL 0.004566 0.43239 15.0685
207 5CXI 5TW 0.01239 0.41213 15.2709
208 1U3D FAD 0.02694 0.41685 15.5102
209 1FO0 ILE ASN PHE ASP PHE ASN THR ILE 0.03839 0.41869 16.1616
210 1N46 PFA 0.02204 0.41667 16.3265
211 3QVP FAD 0.03015 0.41955 17.1429
212 3SJH LAR 0.02867 0.41478 17.1429
213 2QHD DAO 0.03309 0.43041 17.2131
214 5JO1 6LM 0.0118 0.42264 17.2973
215 4AIG FLX 0.001184 0.46531 18.408
216 5N7O 69Y 0.001755 0.45624 18.552
217 1FM9 9CR 0.0006138 0.48826 20
218 4DM8 REA 0.0306 0.4012 20
219 2IBZ UQ6 0.01193 0.42567 20.4724
220 2DYR PGV 0.02554 0.42661 21.2766
221 2GBB CIT 0.01641 0.40337 26.2821
222 3OLL EST 0.008372 0.42625 26.3158
223 3T03 3T0 0.01551 0.41103 27.7778
224 4MRT COA 0.03213 0.40434 27.7778
225 3ET3 ET1 0.004897 0.44347 31.25
226 3ET1 ET1 0.006223 0.43475 31.25
227 1N4H REA 0.01516 0.4201 33.3333
228 3V49 PK0 0.02132 0.41669 36.3636
229 4J24 EST 0.006222 0.4287 36.8421
230 3UUD EST 0.006915 0.42829 38.4615
231 4MG9 27K 0.005685 0.42234 38.4615
232 4MG7 27H 0.01231 0.4184 38.4615
233 4MGA 27L 0.007564 0.41226 38.4615
234 4MGB XDH 0.01826 0.40962 38.4615
235 4TV1 36M 0.004334 0.40289 38.4615
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