Receptor
PDB id Resolution Class Description Source Keywords
1D7J 1.85 Å EC: 5.2.1.8 FKBP COMPLEXED WITH 4-HYDROXY-2-BUTANONE HOMO SAPIENS ISOMERASE IMMUNOPHILIN FKBP BUQ 4-HYDROXY-2-BUTANONE
Ref.: X-RAY STRUCTURES OF SMALL LIGAND-FKBP COMPLEXES PRO ESTIMATE FOR HYDROPHOBIC INTERACTION ENERGIES. J.MOL.BIOL. V. 295 953 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BUQ A:311;
B:321;
 Valid;
Valid;
 none;
none;
 Kd = 500 uM
88.105 C4 H8 O2 CC(=O...
NH4 A:401;
B:402;
 Invalid;
Invalid;
 none;
none;
 submit data
18.038 H4 N [NH4+...
SO4 A:403;
B:404;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1FKB 1.7 Å EC: 5.2.1.8 ATOMIC STRUCTURE OF THE RAPAMYCIN HUMAN IMMUNOPHILIN FKBP- 12 COMPLEX HOMO SAPIENS ISOMERASE
Ref.: ATOMIC STRUCTURE OF THE RAPAMYCIN HUMAN IMMUNOPHILIN FKBP-12 COMPLEX J.AM.CHEM.SOC. V. 113 7433 1991
Members (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 2DG9 - RAP C51 H79 N O13 C[C@@H]1CC....
2 1D7J Kd = 500 uM BUQ C4 H8 O2 CC(=O)CCO
3 1BKF Ki = 2.1 nM FK5 C44 H69 N O12 C[C@@H]1C[....
4 2FKE - FK5 C44 H69 N O12 C[C@@H]1C[....
5 1QPF ic50 = 27 nM 858 C53 H78 N2 O12 CC[C@@H]1C....
6 1FKJ - FK5 C44 H69 N O12 C[C@@H]1C[....
7 1J4H - SUB C23 H28 N2 O5 S2 CCOC(=O)C(....
8 1FKF Kd = 0.4 nM FK5 C44 H69 N O12 C[C@@H]1C[....
9 2DG3 - RAP C51 H79 N O13 C[C@@H]1CC....
10 1FKI Ki = 100 nM SB1 C24 H39 N O6 CC1(COC(=O....
11 1FKL - RAP C51 H79 N O13 C[C@@H]1CC....
12 1FKH Ki = 7 nM SBX C28 H41 N O4 CCC(C)(C)C....
13 1A7X Kd = 0.2 nM FKA C51 H76 N2 O14 C[C@@H]1C[....
14 1D7I Kd = 250 uM DSS C3 H8 O S2 CSC[S@@](=....
15 1FKB Kd = 0.2 nM RAP C51 H79 N O13 C[C@@H]1CC....
16 1FKG Ki = 10 nM SB3 C28 H35 N O4 CCC(C)(C)C....
17 1J4I - TST C18 H26 N2 O5 S2 Cc1ccc(cc1....
18 1BL4 ic50 = 1.8 nM AP1 C38 H47 N O11 CC[C@@H](c....
19 1FKD - 818 C43 H69 N O13 CC[C@@H]1C....
20 2DG4 - RAP C51 H79 N O13 C[C@@H]1CC....
21 1J4R Ki = 0.019 uM 001 C35 H42 F2 N2 O6 COc1cc(cc(....
70% Homology Family (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 2DG9 - RAP C51 H79 N O13 C[C@@H]1CC....
2 1D7J Kd = 500 uM BUQ C4 H8 O2 CC(=O)CCO
3 1BKF Ki = 2.1 nM FK5 C44 H69 N O12 C[C@@H]1C[....
4 2FKE - FK5 C44 H69 N O12 C[C@@H]1C[....
5 1QPF ic50 = 27 nM 858 C53 H78 N2 O12 CC[C@@H]1C....
6 1FKJ - FK5 C44 H69 N O12 C[C@@H]1C[....
7 1J4H - SUB C23 H28 N2 O5 S2 CCOC(=O)C(....
8 1FKF Kd = 0.4 nM FK5 C44 H69 N O12 C[C@@H]1C[....
9 2DG3 - RAP C51 H79 N O13 C[C@@H]1CC....
10 1FKI Ki = 100 nM SB1 C24 H39 N O6 CC1(COC(=O....
11 1FKL - RAP C51 H79 N O13 C[C@@H]1CC....
12 1FKH Ki = 7 nM SBX C28 H41 N O4 CCC(C)(C)C....
13 1A7X Kd = 0.2 nM FKA C51 H76 N2 O14 C[C@@H]1C[....
14 1D7I Kd = 250 uM DSS C3 H8 O S2 CSC[S@@](=....
15 1FKB Kd = 0.2 nM RAP C51 H79 N O13 C[C@@H]1CC....
16 1FKG Ki = 10 nM SB3 C28 H35 N O4 CCC(C)(C)C....
17 1J4I - TST C18 H26 N2 O5 S2 Cc1ccc(cc1....
18 1BL4 ic50 = 1.8 nM AP1 C38 H47 N O11 CC[C@@H](c....
19 1FKD - 818 C43 H69 N O13 CC[C@@H]1C....
20 2DG4 - RAP C51 H79 N O13 C[C@@H]1CC....
21 1J4R Ki = 0.019 uM 001 C35 H42 F2 N2 O6 COc1cc(cc(....
22 1C9H - RAP C51 H79 N O13 C[C@@H]1CC....
23 5HKG - RAP C51 H79 N O13 C[C@@H]1CC....
24 5HWC - FK5 C44 H69 N O12 C[C@@H]1C[....
25 5HUA - FK5 C44 H69 N O12 C[C@@H]1C[....
26 1YAT - FK5 C44 H69 N O12 C[C@@H]1C[....
50% Homology Family (63)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 1PBK Ki = 0.9 nM RAP C51 H79 N O13 C[C@@H]1CC....
2 5D75 Ki = 200 nM FK5 C44 H69 N O12 C[C@@H]1C[....
3 4JFJ Ki = 2.1 uM 1KU C25 H29 N3 O6 S2 COc1ccc(cc....
4 4DRO ic50 = 3.9 uM 0MD C35 H45 N O10 CC[C@H]1CC....
5 6TXX - 37K C46 H60 N2 O10 COc1ccc(cc....
6 6TX7 Kd = 2.7 nM V1L C5 H9 N O C1CCNC(=O)....
7 6SAF Ki = 0.23 uM L2Q C40 H54 N2 O8 COc1ccc(cc....
8 4DRP ic50 = 3.9 uM 0MD C35 H45 N O10 CC[C@H]1CC....
9 6TX4 Kd = 1.3 nM HRZ C5 H5 N O C1=CC(=O)N....
10 4TX0 Ki = 132 nM 384 C20 H28 Cl2 N2 O6 S COCCN1C[C@....
11 6TX5 Kd = 2.9 nM 4MZ C4 H6 N2 Cc1c[nH]cn....
12 4DRQ ic50 = 22.6 uM 0OS C31 H33 Cl2 N O9 S COc1ccc(cc....
13 4W9O - 3JQ C26 H32 Cl2 N2 O8 S COc1ccc(cc....
14 4TW6 Ki = 61000 nM 37L C39 H47 N O11 COc1ccc(cc....
15 4JFI Ki = 18.1 uM 1KT C28 H32 N2 O8 COc1cc2c(c....
16 5OBK - 9QN C21 H23 Cl2 N3 O4 S c1ccnc(c1)....
17 4JFL Kd = 10.5 uM 1KY C24 H27 N3 O7 S2 COc1ccc(cc....
18 4W9Q - 3JP C26 H32 Cl2 N2 O6 S CC[C@H]1CN....
19 5DIT Ki = 0.7 uM 5B8 C39 H56 N2 O8 C[C@H]([C@....
20 5BXJ Kd = 0.000227 M NPO C6 H5 N O3 c1cc(ccc1[....
21 5DIU Ki = 0.043 uM 5BG C42 H54 N2 O10 COc1ccc(cc....
22 3O5R - FK5 C44 H69 N O12 C[C@@H]1C[....
23 4W9P - 3JR C26 H32 Cl2 N2 O8 S COc1ccc(cc....
24 4JFM Kd = 3.3 uM 1KZ C23 H26 N2 O8 S2 COc1ccc(cc....
25 6TX9 - HYN C3 H4 N2 O2 C1C(=O)NC(....
26 4DRM ic50 = 5.8 uM 0MC C35 H45 N O10 CC[C@@H]1C....
27 4DRK ic50 = 8.36 uM I63 C32 H41 N O9 CCC(C)(C)C....
28 6TX6 - NCA C6 H6 N2 O c1cc(cnc1)....
29 5DIV Ki = 0.14 uM 5BH C29 H43 N3 O6 COc1cc(cc(....
30 4DRN ic50 = 5.8 uM 0MC C35 H45 N O10 CC[C@@H]1C....
31 4TW7 Ki = 26 nM 37K C46 H60 N2 O10 COc1ccc(cc....
32 2DG9 - RAP C51 H79 N O13 C[C@@H]1CC....
33 1D7J Kd = 500 uM BUQ C4 H8 O2 CC(=O)CCO
34 1BKF Ki = 2.1 nM FK5 C44 H69 N O12 C[C@@H]1C[....
35 2FKE - FK5 C44 H69 N O12 C[C@@H]1C[....
36 1QPF ic50 = 27 nM 858 C53 H78 N2 O12 CC[C@@H]1C....
37 1FKJ - FK5 C44 H69 N O12 C[C@@H]1C[....
38 1J4H - SUB C23 H28 N2 O5 S2 CCOC(=O)C(....
39 1FKF Kd = 0.4 nM FK5 C44 H69 N O12 C[C@@H]1C[....
40 2DG3 - RAP C51 H79 N O13 C[C@@H]1CC....
41 1FKI Ki = 100 nM SB1 C24 H39 N O6 CC1(COC(=O....
42 1FKL - RAP C51 H79 N O13 C[C@@H]1CC....
43 1FKH Ki = 7 nM SBX C28 H41 N O4 CCC(C)(C)C....
44 1A7X Kd = 0.2 nM FKA C51 H76 N2 O14 C[C@@H]1C[....
45 1D7I Kd = 250 uM DSS C3 H8 O S2 CSC[S@@](=....
46 1FKB Kd = 0.2 nM RAP C51 H79 N O13 C[C@@H]1CC....
47 1FKG Ki = 10 nM SB3 C28 H35 N O4 CCC(C)(C)C....
48 1J4I - TST C18 H26 N2 O5 S2 Cc1ccc(cc1....
49 1BL4 ic50 = 1.8 nM AP1 C38 H47 N O11 CC[C@@H](c....
50 1FKD - 818 C43 H69 N O13 CC[C@@H]1C....
51 2DG4 - RAP C51 H79 N O13 C[C@@H]1CC....
52 1J4R Ki = 0.019 uM 001 C35 H42 F2 N2 O6 COc1cc(cc(....
53 1C9H - RAP C51 H79 N O13 C[C@@H]1CC....
54 5HKG - RAP C51 H79 N O13 C[C@@H]1CC....
55 4J4O - D44 C16 H16 N4 O S CCc1ccccc1....
56 3IHZ ic50 = 160 nM FK5 C44 H69 N O12 C[C@@H]1C[....
57 2VN1 - FK5 C44 H69 N O12 C[C@@H]1C[....
58 4QT2 ic50 = 0.48 uM RAP C51 H79 N O13 C[C@@H]1CC....
59 4QT3 ic50 = 0.48 uM RAP C51 H79 N O13 C[C@@H]1CC....
60 5HWC - FK5 C44 H69 N O12 C[C@@H]1C[....
61 5HUA - FK5 C44 H69 N O12 C[C@@H]1C[....
62 1YAT - FK5 C44 H69 N O12 C[C@@H]1C[....
63 6J2M - FK5 C44 H69 N O12 C[C@@H]1C[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BUQ; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 BUQ 1 1
2 SHF 0.5 0.619048
3 AAE 0.4 0.6
Similar Ligands (3D)
Ligand no: 1; Ligand: BUQ; Similar ligands found: 275
No: Ligand Similarity coefficient
1 BAL 1.0000
2 BUA 1.0000
3 SAR 1.0000
4 AOA 0.9993
5 BMD 0.9946
6 3BB 0.9920
7 BU4 0.9892
8 BUB 0.9845
9 3OH 0.9816
10 MLI 0.9733
11 SLP 0.9722
12 R3W 0.9689
13 PUT 0.9689
14 MTG 0.9688
15 HGY 0.9669
16 OXL 0.9663
17 MLA 0.9652
18 MSF 0.9650
19 PPI 0.9611
20 F3V 0.9601
21 XAP 0.9584
22 OXD 0.9577
23 FAH 0.9574
24 GLY 0.9570
25 GOA 0.9567
26 PYR 0.9560
27 MTD 0.9557
28 OXM 0.9557
29 PXO 0.9553
30 AKR 0.9545
31 SER 0.9538
32 BXO 0.9530
33 2RA 0.9527
34 ABU 0.9526
35 GLV 0.9523
36 GOL 0.9511
37 DXX 0.9508
38 ALQ 0.9506
39 HIU 0.9503
40 IVA 0.9502
41 FJO 0.9494
42 2OP 0.9493
43 BXA 0.9485
44 2KT 0.9481
45 LAC 0.9479
46 DAL 0.9475
47 CYS 0.9474
48 ALA 0.9466
49 3PY 0.9465
50 F50 0.9451
51 DMG 0.9436
52 HVQ 0.9423
53 SSN 0.9422
54 2A1 0.9422
55 DSN 0.9419
56 ATQ 0.9415
57 3HR 0.9405
58 A3B 0.9400
59 SMB 0.9386
60 DBB 0.9384
61 03W 0.9384
62 DGY 0.9384
63 1AC 0.9378
64 ETX 0.9371
65 DE2 0.9366
66 C5J 0.9358
67 MZ0 0.9357
68 IPU 0.9351
69 NIE 0.9350
70 PRI 0.9347
71 P2D 0.9342
72 ABA 0.9338
73 BAQ 0.9338
74 2A3 0.9337
75 LEA 0.9329
76 HBR 0.9326
77 HBS 0.9325
78 CHT 0.9324
79 A8C 0.9324
80 NVI 0.9322
81 1CB 0.9321
82 9A4 0.9312
83 CRD 0.9299
84 CP2 0.9296
85 XPO 0.9285
86 HUI 0.9284
87 V1L 0.9283
88 C2N 0.9274
89 ETM 0.9274
90 COM 0.9266
91 DCY 0.9264
92 TSZ 0.9263
93 SIN 0.9263
94 BVG 0.9261
95 A2Q 0.9261
96 6SP 0.9260
97 NIS 0.9260
98 NAK 0.9255
99 NMU 0.9252
100 MEU 0.9249
101 MLM 0.9248
102 2HE 0.9245
103 7EX 0.9243
104 KG7 0.9242
105 HV2 0.9226
106 2IM 0.9224
107 9A7 0.9222
108 8X3 0.9221
109 TF4 0.9218
110 BUO 0.9218
111 PYM 0.9215
112 3CL 0.9210
113 3GR 0.9206
114 2HA 0.9204
115 BBU 0.9203
116 J3K 0.9200
117 BVC 0.9199
118 GBL 0.9188
119 AMC 0.9188
120 TAU 0.9185
121 ATO 0.9182
122 EFS 0.9178
123 13D 0.9176
124 61G 0.9164
125 POA 0.9162
126 AGU 0.9147
127 BRP 0.9144
128 2EZ 0.9143
129 4HA 0.9135
130 3SS 0.9134
131 39J 0.9122
132 NHY 0.9122
133 3HL 0.9120
134 BTL 0.9116
135 TCV 0.9113
136 CYH 0.9112
137 3MT 0.9099
138 3ZS 0.9098
139 D2P 0.9097
140 EGD 0.9092
141 MZY 0.9081
142 L60 0.9078
143 P7I 0.9075
144 VSO 0.9068
145 VAL 0.9066
146 MRY 0.9063
147 GXV 0.9062
148 25T 0.9060
149 DTL 0.9058
150 ABN 0.9058
151 0CL 0.9057
152 AML 0.9055
153 HAI 0.9049
154 4MZ 0.9044
155 HVB 0.9044
156 VX 0.9043
157 IPH 0.9035
158 PPF 0.9033
159 MB3 0.9030
160 9SB 0.9027
161 MAE 0.9027
162 HYN 0.9025
163 HSL 0.9009
164 AKB 0.9007
165 AMT 0.9007
166 ETF 0.9006
167 93B 0.9006
168 MMU 0.9003
169 TAY 0.9003
170 KSW 0.9001
171 TFB 0.8998
172 TP5 0.8998
173 1DH 0.8994
174 PRO 0.8987
175 HCS 0.8982
176 HSM 0.8978
177 GXE 0.8972
178 CP 0.8972
179 PE9 0.8971
180 HSE 0.8970
181 192 0.8970
182 CEJ 0.8963
183 OSM 0.8961
184 273 0.8959
185 THR 0.8954
186 SYN 0.8953
187 PAE 0.8952
188 NMG 0.8951
189 CXL 0.8951
190 KIV 0.8951
191 BAE 0.8937
192 FUM 0.8932
193 MBN 0.8932
194 OPE 0.8930
195 5Y9 0.8924
196 HSW 0.8918
197 ECE 0.8917
198 2MZ 0.8915
199 ALF 0.8907
200 280 0.8902
201 69O 0.8900
202 TB0 0.8898
203 TAN 0.8896
204 HDA 0.8891
205 1MZ 0.8891
206 MMZ 0.8886
207 3TR 0.8881
208 S0H 0.8879
209 2AI 0.8875
210 APY 0.8875
211 XIX 0.8873
212 MAK 0.8868
213 MR3 0.8867
214 4JU 0.8864
215 CSS 0.8862
216 C21 0.8858
217 9PO 0.8857
218 9X7 0.8849
219 HHN 0.8846
220 FW5 0.8845
221 HRZ 0.8844
222 HOW 0.8842
223 MGX 0.8839
224 SAT 0.8836
225 7CL 0.8836
226 1DU 0.8831
227 NBN 0.8827
228 4AX 0.8823
229 4AP 0.8823
230 5MP 0.8823
231 JZ5 0.8822
232 2MH 0.8821
233 IQ0 0.8817
234 1KA 0.8815
235 EDO 0.8810
236 5KX 0.8809
237 TTO 0.8806
238 1SP 0.8805
239 8CL 0.8803
240 23W 0.8796
241 3AP 0.8787
242 B20 0.8782
243 WOT 0.8780
244 MMQ 0.8780
245 HX2 0.8774
246 B24 0.8773
247 E60 0.8764
248 PYJ 0.8759
249 HVK 0.8757
250 HLT 0.8741
251 NVA 0.8738
252 JBN 0.8738
253 2AP 0.8724
254 LER 0.8723
255 ICC 0.8720
256 LGA 0.8718
257 ICN 0.8711
258 IHG 0.8710
259 4MV 0.8707
260 278 0.8701
261 51F 0.8695
262 ODV 0.8691
263 SMV 0.8676
264 40O 0.8673
265 PYZ 0.8655
266 DTI 0.8651
267 T2C 0.8644
268 JZ6 0.8637
269 9CL 0.8636
270 2PC 0.8603
271 DPR 0.8587
272 PCT 0.8583
273 1AB 0.8559
274 285 0.8552
275 24T 0.8550
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1FKB; Ligand: RAP; 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: 1fkb.bio1) has 68 residues
No: Leader PDB Ligand Sequence Similarity
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