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Receptor
PDB id Resolution Class Description Source Keywords
4PYA 1.79 Å NON-ENZYME: OTHER MOAC K51A IN COMPLEX WITH 3',8-CH2GTP ESCHERICHIA COLI K-12 MOAC MOLYBDENUM COFACTOR MOCO TRANSLATION
Ref.: MECHANISM OF PYRANOPTERIN RING FORMATION IN MOLYBDE COFACTOR BIOSYNTHESIS. PROC.NATL.ACAD.SCI.USA V. 112 6347 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:207;
A:203;
A:202;
A:204;
A:205;
A:206;
A:201;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
2X3 A:208;
Valid;
none;
submit data
523.18 C10 H16 N5 O14 P3 C(C1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4PYA 1.79 Å NON-ENZYME: OTHER MOAC K51A IN COMPLEX WITH 3',8-CH2GTP ESCHERICHIA COLI K-12 MOAC MOLYBDENUM COFACTOR MOCO TRANSLATION
Ref.: MECHANISM OF PYRANOPTERIN RING FORMATION IN MOLYBDE COFACTOR BIOSYNTHESIS. PROC.NATL.ACAD.SCI.USA V. 112 6347 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4PYA - 2X3 C10 H16 N5 O14 P3 C(C1C2(C(C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 4PYA - 2X3 C10 H16 N5 O14 P3 C(C1C2(C(C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4PYA - 2X3 C10 H16 N5 O14 P3 C(C1C2(C(C....
2 3JQM Kd = 44.4 uM GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2X3; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 2X3 1 1
2 8GT 0.451923 0.924051
3 8DG 0.422018 0.879518
4 G8D 0.40566 0.924051
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4PYA; Ligand: 2X3; Similar sites found with APoc: 347
This union binding pocket(no: 1) in the query (biounit: 4pya.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 2DJH 3PD UM3 None
2 2P4Y C03 None
3 1DL5 SAH None
4 1U3G THF None
5 1ZRH A3P None
6 1ZC3 GNP None
7 2YLN CYS None
8 1Z08 GNP None
9 3SBD GNP None
10 3G5K BB2 None
11 1G79 FMN None
12 1G79 PLP None
13 2ODE ALF GDP None
14 3K9U ACO None
15 2AX9 BHM None
16 4HE2 AMP None
17 4HBM 0Y7 None
18 2FFQ GSP None
19 5W10 CMP None
20 1VG8 GNP None
21 2W2X GSP None
22 1FLM FMN None
23 2ZE7 DST 0.790514
24 2ZE7 AMP 0.790514
25 4J4H NAI 1.24224
26 4J4H 1J1 1.24224
27 1Q0S SAH 1.24224
28 2BW7 APC 1.24224
29 3BC1 GNP 1.24224
30 1QAN SAH 1.24224
31 4HA9 NDP 1.24224
32 3MGB PAP 1.24224
33 5OCG GNP 1.24224
34 6FA4 GNP 1.24224
35 1NST A3P 1.86335
36 6F3M NAD 1.86335
37 1X8J A3P 1.86335
38 4HMT FMN 1.86335
39 4HMT NNV 1.86335
40 2WKQ GTP 1.86335
41 6FW2 MTE 1.86335
42 3WR7 COA 1.86335
43 1MH1 GNP 1.86335
44 3QKD HI0 2.20994
45 4M4K XYP XYP 2.48447
46 4M4K GDU 2.48447
47 2Q8M AMP 2.48447
48 4ZON 4Q1 2.48447
49 5W7U GY8 2.48447
50 1KSK URA 2.48447
51 4QOS ADP 2.48447
52 4N82 FMN 2.48447
53 2PID YSA 2.48447
54 2C5L GTP 2.48447
55 2UZI GTP 2.48447
56 5EJ2 NAD 2.48447
57 1FQK GDP 2.72109
58 1JG3 ADN 2.97872
59 3KDU NKS 3.10559
60 3RWO GDP 3.10559
61 5UY8 AMZ 3.10559
62 2BEK ATP 3.10559
63 2X06 NAD 3.10559
64 4P6X HCY 3.10559
65 5GT9 NAP 3.10559
66 1K7L 544 3.10559
67 4CNG SAH 3.10559
68 5M67 3D1 3.72671
69 1YZN GNP 3.72671
70 5M67 ADE 3.72671
71 5M67 NAD 3.72671
72 4UP3 NDP 3.72671
73 4RJK TPP 3.72671
74 5MEX SZZ 3.72671
75 5MEX PAP 3.72671
76 2GWH A3P 3.72671
77 6B4K ANP 3.72671
78 4RJK TDL 3.72671
79 3DDC GNP 3.72671
80 2IZ1 ATR 3.72671
81 1RYI FAD 3.72671
82 2VVT I24 3.72671
83 1V8B NAD 3.72671
84 2X1L ADN 3.72671
85 4WOP CTP 3.72671
86 2GK6 ADP 3.72671
87 4B5P ACO 3.72671
88 1TQ4 GDP 3.72671
89 4O1M NAD 3.72671
90 4HEQ FMN 4.10959
91 5EOW FAD 4.34783
92 3NJ4 AFX 4.34783
93 1QPB PYM 4.34783
94 5I0H ADP BEF 4.34783
95 1QPB TPP 4.34783
96 4Z87 GDP 4.34783
97 1MZC FPP 4.34783
98 1MZC BNE 4.34783
99 3ZQ6 ADP ALF 4.34783
100 3RAB GNP 4.34783
101 1YTM ATP 4.34783
102 1LGT BP3 4.34783
103 2ZPT A3P 4.34783
104 5X40 ACP 4.34783
105 5AK0 8V1 4.34783
106 1C0I FAD 4.34783
107 1C0I BE2 4.34783
108 5MZI FYK 4.34783
109 5MZI FAD 4.34783
110 2FAH GDP 4.34783
111 3FWY ADP 4.34783
112 4PL9 ADP 4.34783
113 5Z2L NDP 4.34783
114 4Z24 FAD 4.34783
115 3SJU NDP 4.34783
116 3LOO B4P 4.34783
117 6APV 3L4 4.34783
118 3IX9 MTX 4.34783
119 3F6R FMN 4.72973
120 3VC3 C6P 4.94186
121 1EYN 2AN 4.96894
122 1OZH HE3 4.96894
123 1G3M A3P 4.96894
124 1G3M PCQ 4.96894
125 2VK4 TPP 4.96894
126 5G5G FAD 4.96894
127 2NXW TPP 4.96894
128 4TR9 ASP TRP ASN 4.96894
129 3BFV ADP 4.96894
130 1I9G SAM 4.96894
131 4GA6 AMP 4.96894
132 4IVG ANP 4.96894
133 4C2C ALA ALA ALA 4.96894
134 4IPE ANP 4.96894
135 5WS9 AMP 4.96894
136 4BMO FMN 4.96894
137 4JZ8 CIT 4.96894
138 1KMQ GNP 4.96894
139 6DNT NAD 4.96894
140 1TAD GDP 4.96894
141 1TAD ALF 4.96894
142 1P19 IMP 4.96894
143 3HNC TTP 4.96894
144 5NUL FMN 5.07246
145 1B7T ADP 5.12821
146 1KK8 BEF ADP 5.19481
147 2BOI MFU 5.30973
148 4M0R 644 5.59006
149 3NYC IAR 5.59006
150 3NYC FAD 5.59006
151 1VKJ A3P 5.59006
152 1YRO GDU 5.59006
153 2ZJ1 NAD 5.59006
154 2ZJ1 ARJ 5.59006
155 2YC5 6BC 5.59006
156 4FWE FAD 5.59006
157 2JJK R15 5.59006
158 1LVK MNT BEF 5.59006
159 3QVV A3P 5.59006
160 3QVV 3QV 5.59006
161 3ZS9 ADP ALF 5.59006
162 2WOJ ADP ALF 5.59006
163 5N9T 8QQ 5.59006
164 5EK3 5PK 5.59006
165 1E5D FMN 5.59006
166 3KC1 2T6 5.59006
167 1Z6Z NAP 5.59006
168 4ONC 40B 5.59006
169 4XJC TTP 5.59006
170 4PHR UDP 5.59006
171 1GUZ NAD 5.59006
172 2RL1 UD1 6.21118
173 2QZS ADP 6.21118
174 2QZS GLC 6.21118
175 2QZS 250 6.21118
176 4OLT GCS GCS GCS GCS GCS GCS 6.21118
177 1AQU A3P 6.21118
178 2IVF MD1 6.21118
179 2X5W K2B 6.21118
180 1AXW MTX 6.21118
181 4AT0 FAD 6.21118
182 1E96 GTP 6.21118
183 1UJ5 5RP 6.21118
184 1LDN NAD 6.21118
185 5XKT GNP 6.21118
186 4KVL PLM 6.21118
187 1DDU CB3 6.21118
188 2QTV GNP 6.21118
189 5Y6Q FAD 6.36364
190 5GUD NDP 6.8323
191 2Z5F A3P 6.8323
192 4PFO ADP 6.8323
193 5GUD CIT 6.8323
194 5GUD 2IT 6.8323
195 2VB6 ADP BEF 6.8323
196 2VOS ADP 6.8323
197 1OS1 ATP 6.8323
198 1OS1 PYR 6.8323
199 4TTS 6DD 6.8323
200 1W7J ADP BEF 6.8323
201 1OBV FMN 6.8323
202 4ZG4 VO4 ADP 6.8323
203 2XTZ GSP 6.8323
204 4C3Y ANB 7.45342
205 4JB1 NAP 7.45342
206 4JB1 FAD 7.45342
207 6D5H GNP 7.45342
208 6D5G GNP 7.45342
209 6D56 GNP 7.45342
210 6D5J GNP 7.45342
211 6D59 GNP 7.45342
212 6D5M GNP 7.45342
213 6D5L GNP 7.45342
214 6D5E GNP 7.45342
215 6BVM GNP 7.45342
216 6D5V GNP 7.45342
217 6BVJ GNP 7.45342
218 6BVI GNP 7.45342
219 6D55 GNP 7.45342
220 6BVK GNP 7.45342
221 6BVL GNP 7.45342
222 1BH2 GSP 7.45342
223 3BFX A3P 7.45342
224 4XVU ATP 7.45342
225 1NVV GNP 7.45342
226 4AQ0 DMJ 7.45342
227 1SVK ALF GDP 7.45342
228 6EMU SAM 7.45342
229 3CX8 GSP 7.45342
230 3KAP FMN 7.48299
231 2A2C NG1 7.53138
232 2A2C ADP 7.53138
233 1CS4 GSP 8.07453
234 6AU6 GDP 8.07453
235 4Q9N NAI 8.07453
236 4JLS 3ZE 8.55263
237 3KUD GDP 8.64198
238 1ZPD DPX 8.69565
239 5YSS NAD 8.69565
240 6CEP NAD 8.69565
241 6CEP OXM 8.69565
242 4JE7 BB2 8.69565
243 3GE7 AFQ 8.69565
244 3QF7 ANP 8.69565
245 2P53 NNG 8.69565
246 4A1O JLN 8.69565
247 2FXV 5GP 8.69565
248 3EFS BTN 8.69565
249 1CT9 GLN 8.69565
250 2ZRU FMN 8.69565
251 4OM8 NAD 8.69565
252 2GJ8 ALF GDP 8.69565
253 6GR0 F8W 8.69565
254 6C0B MLI 8.97436
255 1OUK 084 9.31677
256 1F0X FAD 9.31677
257 2VBF TPP 9.31677
258 1YZQ GNP 9.31677
259 5E5U MLI 9.31677
260 6C8R SAH 9.31677
261 3IA4 MTX 9.31677
262 1XP8 AGS 9.83607
263 2J5V PCA 9.93789
264 3ZNN FAD 9.93789
265 3ZNN 4WL 9.93789
266 5TUF FAD 9.93789
267 5TUF TDC 9.93789
268 5N69 ADP 9.93789
269 1G3Q ADP 9.93789
270 4NZ6 DGL 9.93789
271 4DHY GLC 9.93789
272 5TOW NAI 10.559
273 5TOW ADN 10.559
274 2BIF ANP 10.559
275 2BIF SIN 10.559
276 1T3Q FAD 10.559
277 1FIQ FAD 10.559
278 1TV5 ORO 10.559
279 3NRZ FAD 10.559
280 1EYQ NAR 10.559
281 3N39 FMN 10.559
282 1NF3 GNP 10.9375
283 2OM2 GDP 11.1111
284 1Q20 A3P 11.1801
285 1Q20 PLO 11.1801
286 1IBR GNP 11.1801
287 5X68 FAD 11.1801
288 1EZ0 NAP 11.1801
289 1AKV FMN 11.5646
290 1NBU PH2 11.7647
291 2DXU BT5 11.8012
292 2D2F ADP 11.8012
293 1RP7 TZD 11.8012
294 1B8U OAA 11.8012
295 3EYA TDP 11.8012
296 4GUS FAD 12.0968
297 4HSU FAD 12.0968
298 3SWG EPZ 12.4224
299 4J36 FAD 12.4224
300 4LUS TCE 12.4224
301 1X87 NAD 13.0435
302 4XTR ADP 13.5135
303 4XTR ATP 13.5135
304 3WGT QSC 13.6646
305 3WGT FAD 13.6646
306 4CNK FAD 13.6646
307 2NP9 YE1 13.6646
308 3VBK COA 13.6646
309 3B1F NAD 13.6646
310 1IHU ADP 14.2857
311 1IHU AF3 14.2857
312 3M1I GTP 14.2857
313 5UWH GNP 14.2857
314 5UWJ GNP 14.2857
315 6CIT GNP 14.2857
316 5UWW GNP 14.2857
317 5UWT GNP 14.2857
318 4HAT GNP 14.2857
319 5UWU GNP 14.2857
320 5DIF GNP 14.2857
321 5UWO GNP 14.2857
322 5UWR GNP 14.2857
323 5UWQ GNP 14.2857
324 5UWI GNP 14.2857
325 5DHF GNP 14.2857
326 3VPH NAD 14.2857
327 1RC0 KT5 14.2857
328 3VCY UD1 15.528
329 4JBI NDP 15.528
330 1P3D ANP 15.528
331 1F5N GNP 16.1491
332 4H6U ACO 16.1491
333 5UPK GNP 16.6667
334 3RLF ANP 16.7702
335 2YI0 YI0 17.3913
336 4K81 GTP 18.0124
337 1BXK NAD 18.6335
338 2WOE AR6 19.2547
339 5TTJ FAD 19.2547
340 1GUA GNP 21.7391
341 1OIX GDP 22.3602
342 4HDO GNP 22.3602
343 2HV8 GTP 22.3602
344 1BZY IMU 22.9814
345 4YDU ADP 22.9814
346 3SIG AR6 25.4658
347 5EIN NAP 25.9259
Pocket No.: 2; Query (leader) PDB : 4PYA; Ligand: 2X3; 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: 4pya.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4PYA; Ligand: 2X3; 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: 4pya.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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