Receptor
PDB id Resolution Class Description Source Keywords
3BL6 1.7 Å EC: 3.2.2.9 CRYSTAL STRUCTURE OF STAPHYLOCOCCUS AUREUS 5'- METHYLTHIOADENOSINE/S-ADENOSYLHOMOCYSTEINE NUCLEOSIDASE IN C OMPLEX WITH FORMYCIN A STAPHYLOCOCCUS AUREUS NUCLEOSIDASE MTAN ALPHA AND BETA PROTEINS HYDROLASE
Ref.: STRUCTURE OF STAPHYLOCOCCUS AUREUS 5'-METHYLTHIOADENOSINE/S-ADENOSYLHOMOCYSTEINE NUCLEOSIDASE ACTA CRYSTALLOGR.,SECT.F V. 64 343 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMC A:229;
Valid;
none;
submit data
267.241 C10 H13 N5 O4 c1nc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3BL6 1.7 Å EC: 3.2.2.9 CRYSTAL STRUCTURE OF STAPHYLOCOCCUS AUREUS 5'- METHYLTHIOADENOSINE/S-ADENOSYLHOMOCYSTEINE NUCLEOSIDASE IN C OMPLEX WITH FORMYCIN A STAPHYLOCOCCUS AUREUS NUCLEOSIDASE MTAN ALPHA AND BETA PROTEINS HYDROLASE
Ref.: STRUCTURE OF STAPHYLOCOCCUS AUREUS 5'-METHYLTHIOADENOSINE/S-ADENOSYLHOMOCYSTEINE NUCLEOSIDASE ACTA CRYSTALLOGR.,SECT.F V. 64 343 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3BL6 - FMC C10 H13 N5 O4 c1nc2c(c(n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3BL6 - FMC C10 H13 N5 O4 c1nc2c(c(n....
50% Homology Family (41)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3DF9 - DF9 C19 H23 N5 O S c1ccc(cc1)....
2 4F1W - ADE C5 H5 N5 c1[nH]c2c(....
3 1Y6Q Ki = 2 pM TDI C13 H19 N5 O S CSC[C@H]1C....
4 4YML Ki = 4.5 nM 4F0 C13 H19 N5 O S CSC[C@@H]1....
5 1NC3 Ki = 10 uM FMC C10 H13 N5 O4 c1nc2c(c(n....
6 4WKC Ki = 0.21 pM BIG C16 H25 N5 O S CCCCSC[C@H....
7 1JYS Ki = 300 uM ADE C5 H5 N5 c1[nH]c2c(....
8 4F2W Ki = 5 pM TDI C13 H19 N5 O S CSC[C@H]1C....
9 1NC1 Ki = 0.75 uM MTH C12 H16 N4 O3 S CSC[C@@H]1....
10 1Z5N Ki = 300 uM ADE C5 H5 N5 c1[nH]c2c(....
11 4F2P Ki = 5 pM 2EL C16 H25 N5 O3 S c1c(c2c([n....
12 1Y6R Ki = 77 pM MTM C12 H19 N5 O2 S CSC[C@@H]1....
13 4F3C Ki = 1.5 pM BIG C16 H25 N5 O S CCCCSC[C@H....
14 4F3K Ki = 69 pM HCE C16 H24 N6 O3 S c1c(c2c([n....
15 1Z5O - MTA C11 H15 N5 O3 S CSC[C@@H]1....
16 1ZOS Ki = 1 uM MTM C12 H19 N5 O2 S CSC[C@@H]1....
17 4WKP - 3QA C17 H27 N5 O3 S c1c(c2c([n....
18 6DYV Kd = 0.026 nM OS3 C17 H23 N5 O S C#CCCCSC[C....
19 4YNB Ki = 0.043 nM 4EH C16 H19 N7 O S c1cnc(cn1)....
20 4FFS Kd = 36 pM BIG C16 H25 N5 O S CCCCSC[C@H....
21 6DYY Kd = 0.028 nM OS6 C21 H32 N8 O S CCCCn1cc(n....
22 3NM6 - TRS C4 H12 N O3 C(C(CO)(CO....
23 4WKN Ki = 0.19 nM TDI C13 H19 N5 O S CSC[C@H]1C....
24 4OY3 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
25 5KB3 Kd = 570 pM 4CT C18 H20 Cl N5 O S c1cc(ccc1S....
26 4YO8 Ki = 0.03 nM 4EZ C14 H23 N5 O CCCCCCN(Cc....
27 4P54 - MTA C11 H15 N5 O3 S CSC[C@@H]1....
28 3NM5 - FMC C10 H13 N5 O4 c1nc2c(c(n....
29 4WKO Ki = 0.34 nM GMD C16 H25 N5 O2 S c1c(c2c([n....
30 6DYW Kd = 0.036 nM OS5 C24 H30 N8 O S c1ccc(cc1)....
31 6DYU Kd = 0.055 nM OS2 C15 H19 N5 O S C#CCSC[C@H....
32 4OJT - ADE C5 H5 N5 c1[nH]c2c(....
33 4X24 Ki = 166 pM TDI C13 H19 N5 O S CSC[C@H]1C....
34 3DP9 Kd = 208 pM BIG C16 H25 N5 O S CCCCSC[C@H....
35 4WKB Ki = 2.7 pM TDI C13 H19 N5 O S CSC[C@H]1C....
36 4BMZ - MTA C11 H15 N5 O3 S CSC[C@@H]1....
37 4BMX - ADE C5 H5 N5 c1[nH]c2c(....
38 3BL6 - FMC C10 H13 N5 O4 c1nc2c(c(n....
39 6AYR Ki = 4.1 nM BIG C16 H25 N5 O S CCCCSC[C@H....
40 6AYQ Ki = 6.5 nM TDI C13 H19 N5 O S CSC[C@H]1C....
41 6AYO Ki = 5.1 nM C1Y C14 H21 N5 O CCC[C@H]1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FMC; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 FMC 1 1
2 FMP 0.731343 0.846154
3 FM1 0.597015 0.949153
4 FM2 0.573529 0.876923
Similar Ligands (3D)
Ligand no: 1; Ligand: FMC; Similar ligands found: 375
No: Ligand Similarity coefficient
1 ADN 1.0000
2 IMH 0.9968
3 NOS 0.9965
4 FMB 0.9956
5 TBN 0.9937
6 9DI 0.9933
7 A 0.9845
8 5N5 0.9841
9 1DA 0.9837
10 GMP 0.9820
11 XYA 0.9811
12 ARJ 0.9809
13 NOC 0.9809
14 2FA 0.9804
15 5AD 0.9800
16 TAL 0.9793
17 MDR 0.9789
18 A4D 0.9787
19 MTP 0.9760
20 MTA 0.9756
21 MTI 0.9751
22 PRH 0.9751
23 UA2 0.9740
24 6CR 0.9732
25 MTM 0.9730
26 MTH 0.9721
27 RAB 0.9714
28 HPR 0.9711
29 5CD 0.9708
30 3D1 0.9705
31 5UD 0.9693
32 3BH 0.9688
33 IMG 0.9681
34 2FD 0.9658
35 AD3 0.9658
36 5FD 0.9658
37 RPP 0.9636
38 SNI 0.9633
39 Y3J 0.9628
40 3AD 0.9614
41 8OX 0.9612
42 6MD 0.9611
43 5ID 0.9593
44 GNG 0.9582
45 DBM 0.9575
46 PUR 0.9547
47 NWW 0.9527
48 CFE 0.9526
49 EKH 0.9513
50 5F1 0.9511
51 4UO 0.9500
52 7D7 0.9499
53 FTU 0.9497
54 CL9 0.9492
55 THM 0.9490
56 26A 0.9471
57 DNB 0.9450
58 F01 0.9450
59 MG7 0.9397
60 5I5 0.9395
61 0DN 0.9374
62 URI 0.9362
63 5BT 0.9356
64 5NB 0.9353
65 ZAS 0.9351
66 NWQ 0.9343
67 RFZ 0.9337
68 MCF 0.9329
69 DCF 0.9327
70 CC5 0.9300
71 MZR 0.9297
72 CTN 0.9296
73 5MD 0.9289
74 NQ7 0.9287
75 MCY 0.9277
76 B86 0.9275
77 9UL 0.9268
78 RBV 0.9268
79 38B 0.9266
80 N8M 0.9262
81 H7S 0.9255
82 TIZ 0.9251
83 3DH 0.9242
84 SCT 0.9239
85 RVD 0.9231
86 DUR 0.9218
87 13A 0.9214
88 ID2 0.9210
89 AHU 0.9188
90 NNR 0.9184
91 I5A 0.9175
92 8HG 0.9172
93 PIR 0.9158
94 QQY 0.9144
95 ZYV 0.9142
96 3DT 0.9134
97 UUA 0.9133
98 5BX 0.9128
99 XTS 0.9126
100 NEO 0.9116
101 3L1 0.9114
102 KF5 0.9107
103 M2T 0.9100
104 2TU 0.9099
105 NEC 0.9089
106 TO1 0.9083
107 QQX 0.9079
108 GA2 0.9078
109 Z8B 0.9076
110 CMP 0.9063
111 C1Y 0.9056
112 TCL 0.9046
113 TIA 0.9046
114 THU 0.9045
115 ACK 0.9041
116 CDY 0.9032
117 5AE 0.9031
118 ANU 0.9028
119 DIH 0.9021
120 LLT 0.9021
121 HO4 0.9019
122 XYP XYS 0.9018
123 TRP 0.9012
124 EP4 0.9012
125 DCZ 0.9006
126 JVQ 0.8998
127 5P7 0.8994
128 TDI 0.8994
129 5JT 0.8993
130 8DA 0.8988
131 CTE 0.8983
132 XYS XYP 0.8983
133 VCE 0.8978
134 PE2 0.8975
135 DBS 0.8974
136 X2M 0.8974
137 A3N 0.8973
138 ZIQ 0.8970
139 AFX 0.8966
140 BVD 0.8964
141 CTD 0.8964
142 NEU 0.8961
143 XYP XYP 0.8957
144 SY4 0.8954
145 RVB 0.8954
146 Q5M 0.8952
147 IM5 0.8950
148 JA3 0.8947
149 EAJ 0.8945
150 TR7 0.8934
151 GEO 0.8930
152 SGP 0.8929
153 HBI 0.8929
154 92O 0.8928
155 JMQ 0.8928
156 ACE TRP 0.8926
157 B5A 0.8926
158 5GV 0.8924
159 AOJ 0.8921
160 M83 0.8920
161 SRA 0.8919
162 6J3 0.8918
163 RP1 0.8915
164 JF8 0.8914
165 AGV 0.8912
166 XIF XYP 0.8900
167 NIR 0.8899
168 KYN 0.8894
169 Z17 0.8893
170 ZJB 0.8893
171 W29 0.8889
172 A4Q 0.8889
173 4F0 0.8888
174 SGV 0.8884
175 WCU 0.8883
176 H4B 0.8881
177 N5O 0.8880
178 88R 0.8875
179 0HY 0.8875
180 URD 0.8873
181 ABM 0.8866
182 MPU 0.8865
183 WV7 0.8864
184 AMP 0.8862
185 IMP 0.8862
186 96Z 0.8858
187 2L2 0.8858
188 5ER 0.8857
189 XYS XYS 0.8855
190 22L 0.8849
191 0GA 0.8847
192 BNY 0.8846
193 M77 0.8843
194 MEX 0.8836
195 KP2 0.8831
196 AUT 0.8829
197 TLF 0.8825
198 MR6 0.8824
199 6SW 0.8823
200 AR3 0.8823
201 14Z 0.8822
202 EF2 0.8820
203 1Q4 0.8818
204 AC2 0.8816
205 2L1 0.8816
206 GPK 0.8816
207 FWD 0.8815
208 LTN 0.8814
209 ITW 0.8812
210 DDU 0.8812
211 OVE 0.8811
212 EAT 0.8811
213 0J4 0.8810
214 A4N 0.8809
215 2J5 0.8808
216 7CI 0.8805
217 2DL 0.8805
218 78U 0.8805
219 TH4 0.8803
220 ZSP 0.8800
221 N8Z 0.8797
222 0J2 0.8794
223 5SJ 0.8794
224 WL3 0.8786
225 DTE 0.8785
226 ALN 0.8785
227 D5M 0.8784
228 E1N 0.8783
229 DA 0.8782
230 4GU 0.8781
231 BDJ 0.8776
232 H2B 0.8775
233 C0H 0.8775
234 CUT 0.8774
235 2UD 0.8770
236 XDL XYP 0.8769
237 TMC 0.8769
238 1A5 0.8768
239 CWD 0.8768
240 Z25 0.8767
241 XYP XIF 0.8764
242 848 0.8761
243 2QU 0.8760
244 ZEB 0.8760
245 II4 0.8760
246 JO5 0.8758
247 EXX 0.8757
248 NXB 0.8749
249 4AB 0.8749
250 3VW 0.8747
251 PF1 0.8743
252 WS6 0.8743
253 A7K 0.8741
254 4OG 0.8740
255 WG8 0.8737
256 EXG 0.8735
257 G 0.8731
258 BGC GLC 0.8731
259 G30 0.8730
260 DTR 0.8730
261 3Y7 0.8728
262 JGB 0.8728
263 5GP 0.8728
264 DKZ 0.8727
265 7AP 0.8723
266 EXR 0.8723
267 BIO 0.8723
268 1ZC 0.8721
269 DKX 0.8718
270 M5H 0.8717
271 FPL 0.8715
272 A4B 0.8714
273 DK4 0.8712
274 7ZL 0.8712
275 724 0.8711
276 4CN 0.8711
277 ETV 0.8710
278 LL1 0.8709
279 7QV 0.8708
280 FYR 0.8708
281 XMP 0.8706
282 3IP 0.8705
283 M0N 0.8704
284 XYP AHR 0.8704
285 EXL 0.8703
286 5V7 0.8702
287 X6P 0.8702
288 2AM 0.8702
289 CJB 0.8701
290 ZEZ 0.8699
291 71V 0.8698
292 5E5 0.8695
293 51Y 0.8691
294 C4E 0.8689
295 6U5 0.8686
296 DG 0.8685
297 XYP XDN 0.8683
298 0SY 0.8683
299 Z15 0.8682
300 DS8 0.8681
301 BGC BMA 0.8677
302 LVY 0.8674
303 RVC 0.8674
304 GPQ 0.8673
305 TI7 0.8672
306 CH8 0.8670
307 NIY 0.8670
308 MJ5 0.8668
309 W23 0.8666
310 AUV 0.8665
311 9BF 0.8665
312 QKU 0.8664
313 0QV 0.8663
314 HUX 0.8660
315 885 0.8658
316 HHV 0.8658
317 GPU 0.8655
318 7R7 0.8647
319 CUH 0.8646
320 X29 0.8639
321 6EL 0.8637
322 DGP 0.8634
323 B1T 0.8634
324 S0G 0.8634
325 WVV 0.8627
326 GDQ GLC 0.8627
327 0FR 0.8627
328 DXK 0.8627
329 Y70 0.8625
330 833 0.8625
331 9FG 0.8623
332 4WF 0.8621
333 Q0K 0.8620
334 581 0.8618
335 3D8 0.8618
336 CX6 0.8617
337 1VK 0.8614
338 PVQ 0.8611
339 BHS 0.8608
340 IM4 0.8607
341 2P3 0.8606
342 MUK 0.8604
343 NWD 0.8601
344 16Z 0.8597
345 DAH 0.8597
346 9B3 0.8596
347 RE4 0.8596
348 B52 0.8596
349 56N 0.8595
350 IMB 0.8595
351 A6H 0.8593
352 9CE 0.8592
353 BWD 0.8592
354 RPN 0.8589
355 I0D 0.8585
356 3AK 0.8585
357 IOS 0.8585
358 JOB 0.8582
359 BMA BMA 0.8581
360 IWD 0.8576
361 BP6 0.8570
362 CMU 0.8563
363 8CS 0.8556
364 X04 0.8555
365 H52 0.8555
366 4NR 0.8552
367 BXZ 0.8550
368 NI9 0.8549
369 M3Q 0.8546
370 TMP 0.8545
371 ZEA 0.8544
372 3Q0 0.8537
373 9AA 0.8536
374 NIA 0.8525
375 PVK 0.8520
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3BL6; Ligand: FMC; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 3bl6.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 4QAR ADE 5.47264
2 3LGS SAH 44.7826
3 3LGS ADE 44.7826
Pocket No.: 2; Query (leader) PDB : 3BL6; Ligand: FMC; 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: 3bl6.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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