Receptor
PDB id Resolution Class Description Source Keywords
6QLH 1.57 Å EC: 4.1.1.- CRYSTAL STRUCTURE OF UBIX IN COMPLEX WITH REDUCED FMN AND IS MONOPHOSPHATE PSEUDOMONAS AERUGINOSA UBIX PRENYLTRANSFERASE FLAVIN BINDING TRANSFERASE
Ref.: THE UBIX FLAVIN PRENYLTRANSFERASE REACTION MECHANIS RESEMBLES CLASS I TERPENE CYCLASE CHEMISTRY. NAT COMMUN V. 10 2357 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IP8 A:302;
 Valid;
 none;
 submit data
166.112 C5 H11 O4 P CC(=C...
FNR A:303;
 Valid;
 none;
 submit data
458.36 C17 H23 N4 O9 P Cc1cc...
NA A:301;
 Part of Protein;
 none;
 submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ZAL 1.62 Å EC: 4.1.1.- STRUCTURE OF UBIX E49Q MUTANT IN COMPLEX WITH REDUCED FMN AN DIMETHYLALLYL MONOPHOSPHATE PSEUDOMONAS AERUGINOSA PRENYL TRANSFERASE UBIX FMN BINDING LYASE
Ref.: UBIX IS A FLAVIN PRENYLTRANSFERASE REQUIRED FOR BAC UBIQUINONE BIOSYNTHESIS. NATURE V. 522 497 2015
Members (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4ZAW - 4LU C22 H30 N4 O9 P Cc1cc2c3c(....
2 6QLI - 4LR C5 H11 O4 P CC(=CCOP(=....
3 4ZAF Kd = 12 uM 4LR C5 H11 O4 P CC(=CCOP(=....
4 6QLL - 4LR C5 H11 O4 P CC(=CCOP(=....
5 3ZQU - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
6 4ZAY - 4LS C22 H31 N4 O9 P Cc1cc2c(cc....
7 4ZAG Kd = 12 uM 4LR C5 H11 O4 P CC(=CCOP(=....
8 4ZAV - 4LS C22 H31 N4 O9 P Cc1cc2c(cc....
9 6QLK - 4LU C22 H30 N4 O9 P Cc1cc2c3c(....
10 4ZAX - 4LU C22 H30 N4 O9 P Cc1cc2c3c(....
11 6QLJ - 4LS C22 H31 N4 O9 P Cc1cc2c(cc....
12 4ZAL Kd = 12 uM 4LR C5 H11 O4 P CC(=CCOP(=....
13 6QLH - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
14 4ZAN Kd = 12 uM 4LR C5 H11 O4 P CC(=CCOP(=....
15 6QLV - HZZ C10 H19 O4 P CC(=CCC/C(....
16 4ZAZ - 4LS C22 H31 N4 O9 P Cc1cc2c(cc....
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4ZAW - 4LU C22 H30 N4 O9 P Cc1cc2c3c(....
2 6QLI - 4LR C5 H11 O4 P CC(=CCOP(=....
3 4ZAF Kd = 12 uM 4LR C5 H11 O4 P CC(=CCOP(=....
4 6QLL - 4LR C5 H11 O4 P CC(=CCOP(=....
5 3ZQU - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
6 4ZAY - 4LS C22 H31 N4 O9 P Cc1cc2c(cc....
7 4ZAG Kd = 12 uM 4LR C5 H11 O4 P CC(=CCOP(=....
8 4ZAV - 4LS C22 H31 N4 O9 P Cc1cc2c(cc....
9 6QLK - 4LU C22 H30 N4 O9 P Cc1cc2c3c(....
10 4ZAX - 4LU C22 H30 N4 O9 P Cc1cc2c3c(....
11 6QLJ - 4LS C22 H31 N4 O9 P Cc1cc2c(cc....
12 4ZAL Kd = 12 uM 4LR C5 H11 O4 P CC(=CCOP(=....
13 6QLH - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
14 4ZAN Kd = 12 uM 4LR C5 H11 O4 P CC(=CCOP(=....
15 6QLV - HZZ C10 H19 O4 P CC(=CCC/C(....
16 4ZAZ - 4LS C22 H31 N4 O9 P Cc1cc2c(cc....
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4RHE - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 4ZAW - 4LU C22 H30 N4 O9 P Cc1cc2c3c(....
3 6QLI - 4LR C5 H11 O4 P CC(=CCOP(=....
4 4ZAF Kd = 12 uM 4LR C5 H11 O4 P CC(=CCOP(=....
5 6QLL - 4LR C5 H11 O4 P CC(=CCOP(=....
6 3ZQU - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
7 4ZAY - 4LS C22 H31 N4 O9 P Cc1cc2c(cc....
8 4ZAG Kd = 12 uM 4LR C5 H11 O4 P CC(=CCOP(=....
9 4ZAV - 4LS C22 H31 N4 O9 P Cc1cc2c(cc....
10 6QLK - 4LU C22 H30 N4 O9 P Cc1cc2c3c(....
11 4ZAX - 4LU C22 H30 N4 O9 P Cc1cc2c3c(....
12 6QLJ - 4LS C22 H31 N4 O9 P Cc1cc2c(cc....
13 4ZAL Kd = 12 uM 4LR C5 H11 O4 P CC(=CCOP(=....
14 6QLH - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
15 4ZAN Kd = 12 uM 4LR C5 H11 O4 P CC(=CCOP(=....
16 6QLV - HZZ C10 H19 O4 P CC(=CCC/C(....
17 4ZAZ - 4LS C22 H31 N4 O9 P Cc1cc2c(cc....
18 6QLG - DMA C5 H12 O7 P2 CC(=CCO[P@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: IP8; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 IP8 1 1
2 IPE 0.617647 0.918919
3 1SH 0.454545 0.644444
4 ISY 0.435897 0.775
Ligand no: 2; Ligand: FNR; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 FNR 1 1
2 FDA 0.532258 0.892857
3 4LS 0.525773 0.961538
4 9OU 0.5 0.986842
5 9OC 0.485714 0.974026
6 4LU 0.480769 0.903614
7 HJN 0.472222 0.914634
8 FMN 0.444444 0.909091
9 9O9 0.435644 0.923077
10 4MJ 0.418033 0.914634
11 5DD 0.417476 0.884615
12 VNR 0.4 0.847059
Similar Ligands (3D)
Ligand no: 1; Ligand: IP8; Similar ligands found: 285
No: Ligand Similarity coefficient
1 CHH 0.9973
2 4LR 0.9966
3 AT3 0.9807
4 GPJ 0.9749
5 3S5 0.9672
6 ACH 0.9665
7 CCE 0.9659
8 NM3 0.9631
9 152 0.9626
10 CCD 0.9614
11 RTK 0.9605
12 GUA 0.9596
13 13P 0.9594
14 GPF 0.9586
15 PEP 0.9548
16 9GB 0.9512
17 1SA 0.9511
18 PC 0.9508
19 3PG 0.9494
20 HG3 0.9494
21 SEP 0.9463
22 RUJ 0.9461
23 0VT 0.9435
24 PGA 0.9434
25 PGH 0.9425
26 G3P 0.9409
27 FOM 0.9402
28 DHM 0.9384
29 HPV 0.9371
30 KMH 0.9363
31 GVM 0.9361
32 NSB 0.9360
33 KPC 0.9358
34 LTL 0.9353
35 OSE 0.9353
36 MSL 0.9352
37 QFJ 0.9342
38 G3H 0.9332
39 HBU 0.9308
40 1GP 0.9308
41 129 0.9308
42 E4P 0.9288
43 GP9 0.9285
44 MZT 0.9280
45 SIN 0.9272
46 8K2 0.9262
47 OEG 0.9254
48 AMS 0.9254
49 SAN 0.9254
50 TSU 0.9242
51 OGA 0.9241
52 LUQ 0.9234
53 DGN 0.9233
54 CYX 0.9223
55 HMS 0.9222
56 2HG 0.9221
57 9X6 0.9220
58 449 0.9217
59 MHO 0.9215
60 PSE 0.9212
61 URP 0.9203
62 PEQ 0.9202
63 MLT 0.9193
64 1HS 0.9193
65 AKG 0.9185
66 GLU 0.9185
67 X1S 0.9181
68 0V5 0.9180
69 4J8 0.9179
70 0L1 0.9175
71 650 0.9175
72 3HG 0.9173
73 DGL 0.9171
74 PAH 0.9167
75 PLU 0.9164
76 7BC 0.9162
77 NLP 0.9159
78 GZ3 0.9159
79 OAA 0.9158
80 2IT 0.9148
81 3PP 0.9147
82 COI 0.9143
83 HX2 0.9139
84 LMR 0.9136
85 QMP 0.9135
86 3YP 0.9128
87 FBS 0.9127
88 7OD 0.9123
89 B85 0.9120
90 S2G 0.9118
91 PPR 0.9115
92 ZGL 0.9111
93 LEU 0.9111
94 GLN 0.9105
95 MES 0.9095
96 3SL 0.9089
97 KVV 0.9089
98 AAS 0.9089
99 GGL 0.9082
100 URO 0.9079
101 1X4 0.9074
102 AG2 0.9068
103 UN1 0.9067
104 H95 0.9064
105 9ON 0.9062
106 ASP 0.9052
107 LLQ 0.9048
108 HSO 0.9048
109 SHO 0.9044
110 ENV 0.9040
111 OPE 0.9040
112 SPV 0.9040
113 N6C 0.9037
114 KPA 0.9036
115 49F 0.9033
116 3OL 0.9032
117 DLY 0.9029
118 LYS 0.9029
119 MPH 0.9024
120 ACA 0.9009
121 FCR 0.9006
122 8EW 0.9004
123 HIS 0.9002
124 DAV 0.8999
125 DAL DAL 0.8996
126 S8V 0.8994
127 ONL 0.8988
128 F98 0.8988
129 TPO 0.8987
130 PMF 0.8985
131 HCI 0.8985
132 M4S 0.8985
133 HPN 0.8984
134 NM2 0.8976
135 9YT 0.8976
136 FUM 0.8974
137 OOG 0.8973
138 TIU 0.8972
139 3LR 0.8969
140 ALA ALA 0.8963
141 6NA 0.8961
142 KVP 0.8960
143 OKG 0.8957
144 DZA 0.8950
145 BHU 0.8950
146 BHH 0.8949
147 NF3 0.8949
148 SME 0.8946
149 MEQ 0.8943
150 NLE 0.8943
151 CXP 0.8938
152 URS 0.8937
153 TIH 0.8933
154 HTX 0.8930
155 SYC 0.8927
156 2FM 0.8925
157 5OY 0.8925
158 ASN 0.8924
159 DLT 0.8922
160 4MV 0.8920
161 AFS 0.8920
162 2JJ 0.8919
163 AHN 0.8916
164 SHF 0.8915
165 PG0 0.8914
166 ORN 0.8912
167 9J3 0.8909
168 4HP 0.8905
169 M45 0.8903
170 TEO 0.8901
171 11C 0.8901
172 R9M 0.8899
173 A20 0.8897
174 VKC 0.8894
175 MUC 0.8891
176 DIR 0.8890
177 16D 0.8890
178 MF3 0.8885
179 GWM 0.8884
180 5XA 0.8881
181 CCU 0.8879
182 DQY 0.8878
183 HGA 0.8877
184 SHV 0.8876
185 DEZ 0.8874
186 DHI 0.8871
187 DER 0.8871
188 HPS 0.8869
189 LYN 0.8866
190 5XB 0.8864
191 OCT 0.8862
192 FK8 0.8861
193 2FT 0.8859
194 OCA 0.8853
195 K6V 0.8852
196 6XA 0.8852
197 BHL 0.8845
198 HHI 0.8841
199 IVL 0.8832
200 MED 0.8831
201 TZP 0.8830
202 IXW 0.8829
203 SYM 0.8824
204 Q9Z 0.8821
205 GLY GLY 0.8818
206 PG3 0.8818
207 MAH 0.8816
208 MET 0.8813
209 DYT 0.8808
210 LFC 0.8805
211 SD4 0.8802
212 CIR 0.8800
213 98J 0.8798
214 MTL 0.8782
215 AL0 0.8777
216 OK7 0.8772
217 RAT 0.8771
218 7C3 0.8769
219 DXP 0.8764
220 PO6 0.8761
221 4TB 0.8755
222 TCA 0.8753
223 PHE 0.8747
224 RNT 0.8747
225 4JC 0.8745
226 B40 0.8743
227 SOR 0.8742
228 J0Z 0.8736
229 Q03 0.8733
230 PHU 0.8733
231 DAR 0.8731
232 ARG 0.8731
233 O45 0.8726
234 TYL 0.8723
235 Q02 0.8719
236 HL5 0.8717
237 LX1 0.8709
238 2BX 0.8708
239 HFA 0.8706
240 1BN 0.8704
241 SOL 0.8703
242 8U3 0.8703
243 XIZ 0.8700
244 AEG 0.8697
245 2CO 0.8692
246 DPN 0.8689
247 TYE 0.8688
248 K34 0.8686
249 KMT 0.8674
250 MPJ 0.8671
251 KBZ 0.8665
252 8GL 0.8655
253 HF2 0.8654
254 TEG 0.8650
255 DE5 0.8648
256 4P5 0.8647
257 M6H 0.8642
258 4WL 0.8641
259 BNF 0.8636
260 EOU 0.8636
261 NFA 0.8627
262 Q06 0.8627
263 XRX 0.8624
264 5RP 0.8623
265 J9N 0.8621
266 PBA 0.8620
267 ILO 0.8619
268 Q07 0.8618
269 RNS 0.8618
270 DTY 0.8605
271 M4T 0.8592
272 N4B 0.8582
273 X1R 0.8578
274 PIM 0.8576
275 4ZA 0.8567
276 1L5 0.8564
277 API 0.8563
278 3PO 0.8554
279 2D8 0.8549
280 SN4 0.8538
281 A3M 0.8535
282 SHI 0.8531
283 CPZ 0.8528
284 S2P 0.8524
285 EVF 0.8515
Ligand no: 2; Ligand: FNR; Similar ligands found: 5
No: Ligand Similarity coefficient
1 RBF 0.9203
2 7O6 0.8955
3 4X4 0.8836
4 E2U 0.8629
5 E2X 0.8628
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZAL; Ligand: FNR; 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: 4zal.bio1) has 90 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4ZAL; Ligand: FNR; 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: 4zal.bio1) has 90 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4ZAL; Ligand: FNR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4zal.bio1) has 90 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4ZAL; Ligand: FNR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4zal.bio1) has 90 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4ZAL; Ligand: FNR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4zal.bio1) has 90 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4ZAL; Ligand: FNR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4zal.bio1) has 90 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4ZAL; Ligand: FNR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4zal.bio1) has 90 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4ZAL; Ligand: FNR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4zal.bio1) has 90 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 4ZAL; Ligand: FNR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 4zal.bio1) has 90 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 4ZAL; Ligand: FNR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 4zal.bio1) has 90 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 4ZAL; Ligand: FNR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 4zal.bio1) has 90 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 4ZAL; Ligand: FNR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 4zal.bio1) has 90 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 13; Query (leader) PDB : 4ZAL; Ligand: 4LR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 13) in the query (biounit: 4zal.bio1) has 90 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 14; Query (leader) PDB : 4ZAL; Ligand: 4LR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 14) in the query (biounit: 4zal.bio1) has 90 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 15; Query (leader) PDB : 4ZAL; Ligand: 4LR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 15) in the query (biounit: 4zal.bio1) has 90 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 16; Query (leader) PDB : 4ZAL; Ligand: 4LR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 16) in the query (biounit: 4zal.bio1) has 90 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 17; Query (leader) PDB : 4ZAL; Ligand: 4LR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 17) in the query (biounit: 4zal.bio1) has 90 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 18; Query (leader) PDB : 4ZAL; Ligand: 4LR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 18) in the query (biounit: 4zal.bio1) has 90 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 19; Query (leader) PDB : 4ZAL; Ligand: 4LR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 19) in the query (biounit: 4zal.bio1) has 90 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 20; Query (leader) PDB : 4ZAL; Ligand: 4LR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 20) in the query (biounit: 4zal.bio1) has 90 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 21; Query (leader) PDB : 4ZAL; Ligand: 4LR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 21) in the query (biounit: 4zal.bio1) has 90 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 22; Query (leader) PDB : 4ZAL; Ligand: 4LR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 22) in the query (biounit: 4zal.bio1) has 90 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 23; Query (leader) PDB : 4ZAL; Ligand: 4LR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 23) in the query (biounit: 4zal.bio1) has 90 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 24; Query (leader) PDB : 4ZAL; Ligand: 4LR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 24) in the query (biounit: 4zal.bio1) has 90 residues
No: Leader PDB Ligand Sequence Similarity
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