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Receptor
PDB id Resolution Class Description Source Keywords
4UMJ 1.85 Å EC: 2.5.1.10 NATIVE STRUCTURE OF FARNESYL PYROPHOSPHATE SYNTHASE FROM PSE AERUGINOSA PA01, WITH BOUND IBANDRONIC ACID MOLECULES. PSEUDOMONAS AERUGINOSA TRANSFERASE FPPS BONVIVA BISPHOSPHONATE
Ref.: STRUCTURAL CHARACTERIZATION OF SUBSTRATE AND INHIBI BINDING TO FARNESYL PYROPHOSPHATE SYNTHASE FROM PSE AERUGINOSA. ACTA CRYSTALLOGR.,SECT.D V. 71 721 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:1300;
A:1302;
B:1296;
B:1292;
A:1294;
A:1301;
A:1296;
A:1295;
B:1293;
Invalid;
Invalid;
Invalid;
Part of Protein;
Part of Protein;
Invalid;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
BFQ B:1294;
B:1295;
A:1297;
A:1298;
A:1299;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
ic50 = 2.7 uM
319.229 C9 H23 N O7 P2 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4UMJ 1.85 Å EC: 2.5.1.10 NATIVE STRUCTURE OF FARNESYL PYROPHOSPHATE SYNTHASE FROM PSE AERUGINOSA PA01, WITH BOUND IBANDRONIC ACID MOLECULES. PSEUDOMONAS AERUGINOSA TRANSFERASE FPPS BONVIVA BISPHOSPHONATE
Ref.: STRUCTURAL CHARACTERIZATION OF SUBSTRATE AND INHIBI BINDING TO FARNESYL PYROPHOSPHATE SYNTHASE FROM PSE AERUGINOSA. ACTA CRYSTALLOGR.,SECT.D V. 71 721 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 4UMJ ic50 = 2.7 uM BFQ C9 H23 N O7 P2 CCCCC[N@](....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4UMJ ic50 = 2.7 uM BFQ C9 H23 N O7 P2 CCCCC[N@](....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1RQI - DST C5 H14 O6 P2 S CC(C)CCS[P....
2 1RQJ - RIS C7 H11 N O7 P2 c1cc(cnc1)....
3 4UMJ ic50 = 2.7 uM BFQ C9 H23 N O7 P2 CCCCC[N@](....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BFQ; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 BFQ 1 1
2 GG3 0.538462 0.90566
3 028 0.463415 0.74
4 H23 0.452381 0.72549
5 252 0.452381 0.72549
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4UMJ; Ligand: BFQ; 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: 4umj.bio1) has 4 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4UMJ; Ligand: BFQ; Similar sites found with APoc: 32
This union binding pocket(no: 2) in the query (biounit: 4umj.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 3ANP DCC 0.980392
2 3HKW IX6 1.68919
3 5LD8 6U5 2.29885
4 5EXW 7DT 2.36486
5 3OTX AP5 2.59366
6 4U63 FAD 2.7027
7 6IS0 M7G 3.04054
8 2BIF BOG 3.04054
9 6EQ8 BQZ 3.37838
10 2FHF GLC GLC GLC GLC 4.72973
11 4H07 IPH 5.06757
12 5OBY ANP 5.06757
13 3WRB GDE 6.08108
14 2OZ5 7XY 6.08108
15 2NVA PL2 8.78378
16 2P1O IHP 10.1351
17 2P1O NLA 10.1351
18 2P1M IHP 10.1351
19 1NP7 FAD 11.1486
20 1FNN ADP 11.1486
21 3K0T BGC 11.1888
22 6D5H FV7 13.1737
23 6D5V FVY 13.1737
24 6D56 FVM 13.1737
25 6D5M FW4 13.1737
26 6D5J FV4 13.1737
27 6D5L FW7 13.1737
28 6D59 FVJ 13.1737
29 6D5G FVD 13.1737
30 6D5E FVG 13.1737
31 6D55 FWA 13.1737
32 2Z7I 742 38.5135
Pocket No.: 3; Query (leader) PDB : 4UMJ; Ligand: BFQ; Similar sites found with APoc: 271
This union binding pocket(no: 3) in the query (biounit: 4umj.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 2P4Y C03 None
2 2HFP NSI None
3 5MT9 SRO None
4 4WN5 MVC None
5 3F5O UOC COA None
6 1ZEI CRS None
7 5TWO 7MV None
8 1TW4 CHD None
9 2FP2 TSA None
10 1UO4 PIH None
11 3B1M KRC None
12 5Y24 GLY MET PRO ARG GLY ALA 1.01351
13 5VFC 9BA 1.35135
14 1XRO LEU 1.36519
15 5HCV 60R 1.55642
16 5UFS 1TA 1.6129
17 3I6I NDP 1.68919
18 1YQZ FAD 1.68919
19 1SO2 666 1.68919
20 3FG2 FAD 1.68919
21 3G58 988 1.68919
22 3OKI OKI 1.71674
23 3F3E LEU 1.7341
24 5ICK FEZ 1.74672
25 4OKZ 3E9 2.02703
26 3V1V GST 2.02703
27 4KWD JF2 2.02703
28 4GVS F4M 2.02703
29 4X7R NTO 2.02703
30 4X7R UDP 2.02703
31 4WAS COO 2.02703
32 4X7R 3YW 2.02703
33 2X5W K2B 2.02703
34 2YOO K2B 2.02703
35 1XMU ROF 2.02703
36 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 2.1978
37 5N9T 8QQ 2.2409
38 4GBD MCF 2.36486
39 6F30 UD1 2.36486
40 1XQD DND 2.36486
41 4P42 PEE 2.36486
42 2QO4 CHD 2.38095
43 5ORG 6DB 2.6616
44 5NWI TYR PHE SER SEP ASN 2.67176
45 3VV5 SLZ 2.69231
46 2WR1 NAG 2.7027
47 3L9R L9Q 2.7027
48 5DF1 58X 2.7027
49 5DF1 NAP 2.7027
50 3L9R L9R 2.7027
51 4ZBR DIF 2.7027
52 5EK3 5PK 2.7027
53 5L7G LYS SER LEU LEU GLN GLN LEU LEU THR GLU 2.7027
54 5MWY YNU 2.7027
55 1S17 GNR 2.77778
56 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 2.91971
57 4UDB CV7 2.94118
58 4ELG 52J 3.01205
59 1MDC PLM 3.0303
60 1US5 GLU 3.04054
61 4KVL PLM 3.04054
62 4NNB OAA 3.04054
63 6BQC LOP 3.04054
64 1UUO BRF 3.04054
65 4MIG G3F 3.04054
66 5FPN KYD 3.04054
67 5CX8 TG6 3.04054
68 3X01 AMP 3.04054
69 6DWD HDV 3.04054
70 2AG8 NAP 3.04183
71 5IXK 6EW 3.07018
72 4OAS 2SW 3.125
73 4ZB6 GDS 3.13901
74 2Q1H AS4 3.2
75 2ALG HP6 3.26087
76 2ALG DAO 3.26087
77 1UVC STE 3.2967
78 3OV6 MK0 3.37838
79 4TQ3 GPP 3.37838
80 1U8V FAD 3.37838
81 5IKH 6BW 3.37838
82 1RPN GDP 3.37838
83 5LX9 OLB 3.37838
84 6BMS PLM 3.37838
85 4B9Z ACR 3.37838
86 5K53 STE 3.43511
87 2FV5 541 3.44828
88 2DSA GSH 3.44828
89 2DSA HPX 3.44828
90 2Y7I ARG 3.49345
91 1RV1 IMZ 3.52941
92 6B5Q PPI CZS 2KY MLY 1XY 3.55556
93 5C9J STE 3.55872
94 3RMK BML 3.61446
95 4W4S B29 3.66667
96 3QQA TCH 3.7037
97 6B3A SAM 3.71622
98 5MW4 5JU 3.71622
99 3GKJ HC3 3.71622
100 3KB9 BTM 3.71622
101 4XVX P33 FDA 3.71622
102 5CX6 CDP 3.71622
103 2CDC XYP 3.71622
104 2CDC XYS 3.71622
105 2CDC NAP 3.71622
106 4HBM 0Y7 3.71622
107 4U0I 0LI 3.71622
108 5VEO AMP 3.71622
109 4OGQ 7PH 3.72093
110 5HZ5 65X 3.73134
111 5B0W 22B 3.78007
112 1LQY BB2 3.80435
113 3G5K BB2 3.82514
114 5BQI 4UL 3.8961
115 5BQI GSH 3.8961
116 3KP6 SAL 3.97351
117 6AYH C3G 3.9801
118 5UC9 MYR 3.9823
119 3SDV 911 4.05405
120 5GUE GGS 4.05405
121 2BCG GER 4.05405
122 5LPA 71R 4.07407
123 5LPA ATP 4.07407
124 3QDJ ALA ALA GLY ILE GLY ILE LEU THR VAL 4.13223
125 4F7E 0SH 4.24028
126 4UCC ZKW 4.29185
127 3MBG FAD 4.31655
128 5XDT ZI7 4.39189
129 5WIU AQD 4.39189
130 4LS7 1X9 4.39189
131 2G36 TRP 4.39189
132 5CSD ACD 4.40252
133 1ATL 0QI 4.45545
134 3HUJ AGH 4.47154
135 5JZI LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL 4.4898
136 4RC8 STE 4.5045
137 3GST GPR 4.60829
138 1FM9 9CR 4.62185
139 3KDU NKS 4.69314
140 3TGE TGE 4.72973
141 5DEY 59T 4.72973
142 3G4G D71 4.72973
143 4U0S ADP 4.72973
144 4M8E 29V 4.7619
145 4POJ 2VP 4.7619
146 1G27 BB1 4.7619
147 1X0P FAD 4.8951
148 1G2N EPH 4.92424
149 4EOX 0S5 4.92611
150 1HG4 LPP 5.01792
151 1N4H REA 5.01931
152 1SR7 MOF 5.01931
153 2OFV 242 5.05415
154 1P1M MET 5.06757
155 2OBD PCW 5.06757
156 4V1T ADP 5.06757
157 6DVH FMN 5.06757
158 2ZCQ B65 5.11945
159 2PJL 047 5.26316
160 5JF2 SF7 5.39216
161 1DMH LIO 5.40541
162 4OKD GLC GLC GLC 5.40541
163 4AIG FLX 5.47264
164 6BQK Z1E 5.47945
165 1XW6 GSH 5.50459
166 2A1L PCW 5.55556
167 3GZ9 D32 5.57621
168 3PVT 3HC 5.74324
169 6B21 C9V 5.74324
170 3OJI PYV 5.74324
171 5TVI O8N 5.74324
172 4DS8 A8S 5.74324
173 5DXG EST 5.74713
174 5WGD EST 5.74713
175 5DXE EST 5.74713
176 2RH1 CLR 5.8
177 2QZO KN1 5.81395
178 4MGD 27N 5.88235
179 4MGB XDH 5.88235
180 5N7O 69Y 5.88235
181 5F1R 42O 5.90717
182 5AAV GW5 5.95238
183 3UUD EST 5.9761
184 3U3U EAH 6.00858
185 2QE4 JJ3 6.04839
186 1R55 097 6.07477
187 1FCH TYR GLN SER LYS LEU 6.08108
188 4RLT FSE 6.12245
189 4GFD 0YB 6.34146
190 4IA6 EIC 6.41892
191 3WCA FPS 6.41892
192 1XVB 3BR 6.47059
193 1YRX FMN 6.61157
194 1BWO LPC 6.66667
195 4XU6 TDA 6.66667
196 1BII ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 6.72269
197 5TVA AMP 7.08333
198 5C2H 4XU 7.09459
199 2AEL SAZ 7.09459
200 5C2H 4PX 7.09459
201 2GSU AMP 7.09459
202 5OSW DIU 7.09459
203 6F70 GSH 7.14286
204 2C3Q GTX 7.28745
205 1OPK MYR 7.43243
206 1CZA ADP 7.43243
207 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 7.43802
208 2E3N 6CM 7.45098
209 1FK5 OLA 7.52688
210 3AI3 SOE 7.60456
211 5A89 ADP 7.69231
212 3SCM LGN 8.08081
213 3QUZ QUV 8.08081
214 3G08 FEE 8.08081
215 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 8.08081
216 2AMV BIN 8.10811
217 5B0I BOG 8.10811
218 2EG5 XTS 8.10811
219 2IXE ATP 8.11808
220 4WO4 JLS 8.21256
221 3V66 D3A 8.44595
222 3JUQ AKD 8.64865
223 3JUQ AJD 8.64865
224 1GNI OLA 8.78378
225 1PZL MYR 8.78378
226 3FS1 MYR 8.78378
227 5F2T PLM 8.78378
228 3RUG DB6 8.82353
229 2ZFZ ARG 8.86076
230 3TJH SER PRO LEU ASP SER LEU TRP TRP ILE 8.88889
231 3RET SAL 8.91089
232 3RET PYR 8.91089
233 2OI9 GLN LEU SER PRO PHE PRO PHE ASP LEU 8.93855
234 1KJM ALA GLN PHE SER ALA SER ALA SER ARG 9
235 1JG9 GLC 9.12162
236 1KUK PCA LYS TRP 9.35961
237 1N20 3AG 9.7973
238 3Q2H QHF 9.7973
239 5G61 FNY 10.1351
240 3NT6 COA 10.473
241 4F4S EFO 10.5263
242 6EOP F15 10.8108
243 1ECM TSA 11.0092
244 5NI5 8YB 11.1111
245 1T0S BML 11.1486
246 5LWY OLB 11.215
247 6DNT NAD 11.8243
248 5J6D 6H5 11.8243
249 3L0E G58 11.8577
250 6ESN BWE 11.985
251 1WPV HIS 12.2449
252 5K52 OCD 12.8302
253 5WFC A97 13.5135
254 1HK8 DGT 15.2027
255 1ELR ACE MET GLU GLU VAL ASP 16.7939
256 1FO0 ILE ASN PHE ASP PHE ASN THR ILE 17.8571
257 5ZCO PGV 19.1489
258 2DYR PGV 19.1489
259 5Z84 PGV 19.1489
260 5ZCO CHD 19.1489
261 5Z84 CHD 19.1489
262 5ZCO TGL 19.1489
263 4Q9M 2ZW 19.2568
264 4Q9M FPP 19.2568
265 6AYI C3G 20.1005
266 2O1O RIS 24.6622
267 6B04 C6J 30.7432
268 1UBY DMA 34.1216
269 3LDW ZOL 35.473
270 3LDW IPE 35.473
271 3WJO IPE 38.5135
Pocket No.: 4; Query (leader) PDB : 4UMJ; Ligand: BFQ; Similar sites found with APoc: 26
This union binding pocket(no: 4) in the query (biounit: 4umj.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 4LWU 20U None
2 4L6C 0BT 1.48515
3 4I4B 1CV 2.7027
4 5L7G 6QE 2.7027
5 1BZL FAD 3.04054
6 3QFJ LEU LEU PHE GLY PHE PRO VAL TYR VAL 3.04054
7 4QO5 NAG 3.37838
8 5BSH PRO 3.61011
9 4WT2 3UD 3.71622
10 3QM1 ZYC 3.71622
11 2E2R 2OH 3.71622
12 1IYE PGU 4.05405
13 3PXP MYR 4.10959
14 3FAL LO2 4.54545
15 4GV4 MEJ 4.72973
16 2J7T 274 5.40541
17 4QWT ACD 5.40541
18 2BHW LUX 6.08108
19 3GF4 U5P 6.08108
20 3P7G MAN 7.53425
21 5EHR 5OD 9.12162
22 1JQ3 AAT 9.7973
23 1XXA ARG 10.2564
24 4FE2 AIR 11.7647
25 5ZCO PSC 19.1489
26 5Z84 PSC 19.1489
Pocket No.: 5; Query (leader) PDB : 4UMJ; Ligand: BFQ; 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: 4umj.bio1) has 3 residues
No: Leader PDB Ligand Sequence Similarity
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