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Receptor
PDB id Resolution Class Description Source Keywords
2GL0 2.25 Å EC: 2.7.1.20 STRUCTURE OF PAE2307 IN COMPLEX WITH ADENOSINE PYROBACULUM AEROPHILUM HISTIDINE PHOSPHORYLATION PUTATIVE KINASE PROTEIN-ADENOSINCOMPLEX TRANSFERASE
Ref.: THE STRUCTURE OF AN ANCIENT CONSERVED DOMAIN ESTABL STRUCTURAL BASIS FOR STABLE HISTIDINE PHOSPHORYLATI IDENTIFIES A NEW FAMILY OF ADENOSINE-SPECIFIC KINAS J.BIOL.CHEM. V. 281 22131 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ADN A:901;
B:902;
C:903;
D:904;
E:905;
F:906;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
Kd = 15 uM
267.241 C10 H13 N5 O4 c1nc(...
PO4 C:502;
D:501;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2GL0 2.25 Å EC: 2.7.1.20 STRUCTURE OF PAE2307 IN COMPLEX WITH ADENOSINE PYROBACULUM AEROPHILUM HISTIDINE PHOSPHORYLATION PUTATIVE KINASE PROTEIN-ADENOSINCOMPLEX TRANSFERASE
Ref.: THE STRUCTURE OF AN ANCIENT CONSERVED DOMAIN ESTABL STRUCTURAL BASIS FOR STABLE HISTIDINE PHOSPHORYLATI IDENTIFIES A NEW FAMILY OF ADENOSINE-SPECIFIC KINAS J.BIOL.CHEM. V. 281 22131 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 2GL0 Kd = 15 uM ADN C10 H13 N5 O4 c1nc(c2c(n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 2GL0 Kd = 15 uM ADN C10 H13 N5 O4 c1nc(c2c(n....
50% 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 2GL0 Kd = 15 uM ADN C10 H13 N5 O4 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ADN; Similar ligands found: 305
No: Ligand ECFP6 Tc MDL keys Tc
1 RAB 1 1
2 ADN 1 1
3 XYA 1 1
4 5N5 0.811321 0.967742
5 5CD 0.796296 0.920635
6 A4D 0.796296 0.967742
7 MTA 0.758621 0.878788
8 EP4 0.754386 0.852941
9 M2T 0.741379 0.828571
10 DTA 0.741379 0.865672
11 AMP 0.709677 0.842857
12 A 0.709677 0.842857
13 3DH 0.704918 0.878788
14 ZAS 0.68254 0.84058
15 LMS 0.68254 0.7375
16 5AD 0.672727 0.854839
17 SRA 0.671875 0.797297
18 6RE 0.671875 0.830986
19 DSH 0.661538 0.842857
20 AOC 0.661538 0.907692
21 7D7 0.660714 0.875
22 ABM 0.651515 0.819444
23 A2D 0.651515 0.84507
24 J7C 0.651515 0.842857
25 A3N 0.651515 0.923077
26 ADP 0.647059 0.84507
27 S4M 0.641791 0.766234
28 GJV 0.641791 0.819444
29 3AM 0.640625 0.828571
30 AN2 0.637681 0.833333
31 BA3 0.632353 0.84507
32 A12 0.632353 0.810811
33 AP2 0.632353 0.810811
34 MAO 0.632353 0.75641
35 Y3J 0.627119 0.828125
36 5AS 0.623188 0.714286
37 AP5 0.623188 0.84507
38 B4P 0.623188 0.84507
39 ATP 0.619718 0.84507
40 HEJ 0.619718 0.84507
41 5X8 0.619718 0.865672
42 AT4 0.614286 0.810811
43 A7D 0.614286 0.909091
44 SON 0.614286 0.786667
45 5FA 0.611111 0.84507
46 AQP 0.611111 0.84507
47 APC 0.611111 0.810811
48 26A 0.606557 0.893939
49 2FA 0.606557 0.924242
50 ADX 0.605634 0.759494
51 AU1 0.605634 0.821918
52 CA0 0.605634 0.821918
53 MHZ 0.605634 0.75641
54 M33 0.605634 0.833333
55 AGS 0.60274 0.8
56 AD9 0.60274 0.821918
57 SAP 0.60274 0.8
58 2AM 0.6 0.842857
59 ACP 0.597222 0.821918
60 SFG 0.597222 0.850746
61 50T 0.597222 0.833333
62 MTP 0.590164 0.852941
63 APR 0.589041 0.84507
64 PRX 0.589041 0.797297
65 AR6 0.589041 0.84507
66 A3G 0.588235 0.938462
67 ACQ 0.586667 0.821918
68 T99 0.586667 0.810811
69 TAT 0.586667 0.810811
70 A3P 0.585714 0.816901
71 SA8 0.581081 0.794521
72 RBY 0.581081 0.810811
73 A5D 0.581081 0.865672
74 ADP PO3 0.581081 0.842857
75 ADV 0.581081 0.810811
76 6MD 0.580645 0.952381
77 1DA 0.580645 1
78 ADQ 0.575 0.847222
79 OVE 0.573529 0.808219
80 SAH 0.573333 0.84058
81 G5A 0.573333 0.714286
82 SAI 0.573333 0.828571
83 A22 0.56962 0.833333
84 ANP 0.565789 0.821918
85 GAP 0.565789 0.821918
86 SAM 0.565789 0.773333
87 NEC 0.565217 0.876923
88 3AD 0.564516 0.951613
89 6YZ 0.564103 0.821918
90 25A 0.5625 0.819444
91 7D5 0.560606 0.780822
92 5AL 0.558442 0.808219
93 AAT 0.558442 0.819444
94 EEM 0.558442 0.773333
95 ADP ALF 0.551282 0.776316
96 ATF 0.551282 0.810811
97 A5A 0.551282 0.719512
98 ALF ADP 0.551282 0.776316
99 CC5 0.55 0.935484
100 A3S 0.547945 0.953125
101 SSA 0.544304 0.73494
102 S7M 0.544304 0.773333
103 ADP VO4 0.544304 0.808219
104 VO4 ADP 0.544304 0.808219
105 SRP 0.544304 0.810811
106 SMM 0.544304 0.74359
107 QQX 0.544118 0.756757
108 S8M 0.54321 0.805556
109 ADP BMA 0.542169 0.847222
110 A2P 0.541667 0.802817
111 3L1 0.539683 0.907692
112 3D1 0.539683 0.907692
113 PAP 0.539474 0.830986
114 VMS 0.5375 0.702381
115 52H 0.5375 0.694118
116 54H 0.5375 0.702381
117 LSS 0.536585 0.678161
118 QQY 0.536232 0.767123
119 ACK 0.536232 0.811594
120 A3T 0.533333 0.968254
121 53H 0.530864 0.694118
122 5CA 0.530864 0.73494
123 TSB 0.530864 0.731707
124 8X1 0.530864 0.689655
125 MAP 0.530864 0.8
126 DAL AMP 0.530864 0.808219
127 OOB 0.52439 0.808219
128 9ZA 0.52439 0.766234
129 8QN 0.52439 0.808219
130 5SV 0.52439 0.75641
131 9ZD 0.52439 0.766234
132 GEK 0.52439 0.805556
133 OAD 0.52381 0.821918
134 9X8 0.52381 0.8
135 25L 0.523256 0.833333
136 PPS 0.518987 0.7375
137 DSZ 0.518072 0.714286
138 AMO 0.518072 0.810811
139 A1R 0.518072 0.813333
140 A3R 0.518072 0.813333
141 0UM 0.518072 0.808219
142 4AD 0.518072 0.8
143 PAJ 0.518072 0.792208
144 NSS 0.518072 0.714286
145 A A 0.517647 0.819444
146 6CR 0.515152 0.910448
147 SP1 0.514286 0.77027
148 RP1 0.514286 0.77027
149 2VA 0.513158 0.938462
150 DLL 0.511905 0.808219
151 AHX 0.511905 0.802632
152 00A 0.511905 0.766234
153 62X 0.511905 0.74359
154 NVA LMS 0.511905 0.670455
155 3OD 0.511628 0.821918
156 PTJ 0.511628 0.75641
157 ME8 0.511628 0.728395
158 7D3 0.506849 0.783784
159 V3L 0.506329 0.819444
160 A6D 0.505882 0.763158
161 LEU LMS 0.505882 0.670455
162 K15 0.505882 0.763158
163 3UK 0.505882 0.797297
164 GSU 0.5 0.694118
165 B5V 0.5 0.786667
166 P5A 0.5 0.681818
167 KAA 0.5 0.689655
168 NVA 2AD 0.5 0.884058
169 PR8 0.5 0.759494
170 CMP 0.5 0.826087
171 LAD 0.5 0.769231
172 ATR 0.5 0.816901
173 5F1 0.5 0.80597
174 2BA 0.5 0.814286
175 WAQ 0.5 0.766234
176 AD3 0.5 1
177 ATP A A A 0.494382 0.830986
178 9K8 0.494253 0.670455
179 JB6 0.494253 0.766234
180 1ZZ 0.494253 0.728395
181 FYA 0.494253 0.808219
182 SXZ 0.494253 0.773333
183 TXA 0.494253 0.810811
184 BIS 0.494253 0.789474
185 NB8 0.494253 0.779221
186 SO8 0.493671 0.924242
187 VRT 0.493671 0.897059
188 IVH 0.493333 0.835616
189 KB1 0.488636 0.783784
190 MYR AMP 0.488636 0.728395
191 2A5 0.487179 0.797297
192 NOC 0.484375 0.903226
193 4UV 0.483516 0.776316
194 9SN 0.483146 0.75641
195 A2R 0.481928 0.833333
196 7D4 0.480519 0.783784
197 FA5 0.477778 0.786667
198 YAP 0.477778 0.776316
199 B5Y 0.477778 0.776316
200 B5M 0.477778 0.776316
201 8PZ 0.477778 0.714286
202 D3Y 0.47619 0.924242
203 AR6 AR6 0.473118 0.819444
204 AFH 0.473118 0.792208
205 YSA 0.472527 0.694118
206 XAH 0.472527 0.75
207 EKK 0.469697 0.923077
208 TBN 0.46875 0.983607
209 3BH 0.46875 0.953125
210 AMP DBH 0.467391 0.821918
211 TYR AMP 0.467391 0.776316
212 101 0.465753 0.780822
213 LAQ 0.463158 0.728395
214 TO1 0.462687 0.952381
215 G3A 0.462366 0.779221
216 7C5 0.462366 0.819444
217 UPA 0.459184 0.813333
218 LPA AMP 0.458333 0.728395
219 G5P 0.457447 0.779221
220 7MD 0.457447 0.772152
221 ARG AMP 0.457447 0.740741
222 4UU 0.457447 0.776316
223 GA7 0.457447 0.835616
224 A A A 0.454545 0.808219
225 EKH 0.454545 0.923077
226 5ID 0.454545 0.923077
227 TAD 0.452632 0.769231
228 4YB 0.452632 0.678161
229 GTA 0.452632 0.75
230 KH3 0.452632 0.776316
231 DQV 0.452632 0.833333
232 3NZ 0.449438 0.884058
233 WSA 0.44898 0.702381
234 OMR 0.44898 0.740741
235 TYM 0.44898 0.786667
236 AHZ 0.447917 0.728395
237 FTU 0.447761 0.923077
238 139 0.445545 0.782051
239 YLP 0.443299 0.731707
240 48N 0.443299 0.779221
241 AFX 0.441176 0.768116
242 ARJ 0.441176 0.857143
243 AV2 0.440476 0.77027
244 DA 0.44 0.756757
245 D5M 0.44 0.756757
246 5J9 0.43956 0.773333
247 UP5 0.438776 0.8
248 NAI 0.438776 0.789474
249 NXX 0.438776 0.810811
250 NAX 0.438776 0.759494
251 6V0 0.438776 0.779221
252 4UW 0.438776 0.746835
253 TXD 0.438776 0.789474
254 DND 0.438776 0.810811
255 NA7 0.438202 0.810811
256 PO4 PO4 A A A A PO4 0.438202 0.802817
257 MZR 0.4375 0.859375
258 V1N 0.43617 0.819444
259 HO4 0.434783 0.952381
260 TXE 0.434343 0.789474
261 649 0.434343 0.662921
262 AF3 ADP 3PG 0.434343 0.746835
263 IMO 0.434211 0.777778
264 3AT 0.433735 0.819444
265 G A A A 0.432692 0.779221
266 8Q2 0.43 0.689655
267 F0P 0.43 0.794521
268 AP0 0.43 0.779221
269 7MC 0.43 0.753086
270 YLC 0.43 0.75
271 YLB 0.43 0.731707
272 4TC 0.43 0.779221
273 SGV 0.428571 0.967742
274 BS5 0.427184 0.674157
275 A4P 0.425743 0.73494
276 IOT 0.421569 0.722892
277 DAT 0.419753 0.76
278 COD 0.419048 0.72619
279 T5A 0.417476 0.731707
280 ADJ 0.417476 0.740741
281 YLA 0.417476 0.731707
282 AS 0.415584 0.717949
283 J1D 0.415094 0.625
284 0XU 0.414634 0.823529
285 CNA 0.413462 0.810811
286 AYB 0.413462 0.722892
287 103 0.413333 0.716216
288 A U 0.411765 0.8
289 80F 0.411215 0.731707
290 GMP 0.410959 0.882353
291 EO7 0.410256 0.702381
292 F2R 0.409524 0.753086
293 GGZ 0.409091 0.7125
294 U A 0.407407 0.766234
295 ITT 0.407407 0.791667
296 A G 0.40566 0.766234
297 BTX 0.40566 0.710843
298 4TA 0.40566 0.719512
299 NAD 0.40566 0.808219
300 AMP NAD 0.40566 0.808219
301 SFB 0.401961 0.709302
302 DZD 0.401869 0.769231
303 U A G G 0.401869 0.766234
304 BT5 0.401869 0.702381
305 DTP 0.4 0.76
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2GL0; Ligand: ADN; Similar sites found with APoc: 47
This union binding pocket(no: 1) in the query (biounit: 2gl0.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 4ZSI 4R1 None
2 2AMT 1AA None
3 4ZSI GLP None
4 1FDQ HXA None
5 2VH6 GSV 1.79641
6 4BTI 7R9 1.79641
7 1QZR ANP 2.39521
8 4V3C C 3.59281
9 1E7S NAP 3.59281
10 1N2X SAM 3.59281
11 2IHK CSF 4.19162
12 1GPE FAD 4.19162
13 4ZEI LAO 4.19162
14 1KYQ NAD 4.19162
15 5A9A UTP 4.19162
16 4NBU NAI 4.19162
17 1ZXM ANP 4.79042
18 1V8B NAD 4.79042
19 3RG9 WRA 4.79042
20 1L5Y BEF 5.16129
21 5YU3 PRO 5.38922
22 5YU3 NAD 5.38922
23 1L7N ALF 5.38922
24 4GKV NAD 5.38922
25 43CA NPO 5.98291
26 1TE2 PGA 5.98802
27 4PIO AVI 5.98802
28 4PIO SAH 5.98802
29 1NFU RRP 5.98802
30 1HG4 LPP 5.98802
31 1M2K APR 5.98802
32 1LSS NAD 6.42857
33 1KQF MGD 7.18563
34 4NTC FAD 7.78443
35 6AYR BIG 7.78443
36 2H9E DTY ILE ARG LEU LPD 8.33333
37 4IF4 BEF 8.38323
38 5FMD NYT 8.38323
39 5A5W GUO 8.38323
40 4EUE NAI 8.38323
41 5GWT NAD 8.98204
42 1SC3 MLI 9.58084
43 2Z4T C5P 9.58084
44 4GLL NAD 10.7784
45 2PZM UDP 12.5749
46 2PZM NAD 12.5749
47 3FGZ BEF 35.1562
Pocket No.: 2; Query (leader) PDB : 2GL0; Ligand: ADN; Similar sites found with APoc: 19
This union binding pocket(no: 2) in the query (biounit: 2gl0.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 2POC BG6 None
2 1DCP HBI None
3 1IY8 NAD 1.79641
4 4U0W 16G 2.99401
5 2JAH NDP 4.19162
6 4J7H TRH 4.19162
7 2JAP NDP 4.45344
8 5LD5 NAD 4.79042
9 1DEK DGP 4.79042
10 2ZJ3 G6P 5.38922
11 5O4J SAH 6.58683
12 5O4J PJL 6.58683
13 5LY3 ADP 6.58683
14 3VRY B43 7.18563
15 5ECP MET 7.18563
16 5ECP JAA 7.18563
17 5ECP ATP 7.18563
18 2YW2 ATP 8.38323
19 6GKV SAH 13.7725
Pocket No.: 3; Query (leader) PDB : 2GL0; Ligand: ADN; Similar sites found with APoc: 8
This union binding pocket(no: 3) in the query (biounit: 2gl0.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 3AYI HCI 4.19162
2 5BO9 SIA GAL NGS 4.19162
3 2YQS UD1 4.19162
4 4NKT 2KH 4.19162
5 1L7N AF3 5.38922
6 2ZWI C5P 5.98802
7 1KOJ PAN 7.78443
8 4R84 CSF 16.1677
Pocket No.: 4; Query (leader) PDB : 2GL0; Ligand: ADN; Similar sites found with APoc: 21
This union binding pocket(no: 4) in the query (biounit: 2gl0.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 2I5F 5IP None
2 3B20 NAD 1.79641
3 4IO2 GLU 2.99401
4 5BZ4 COA 3.59281
5 3AYI FAD 4.19162
6 4CQM NAP 4.79042
7 2D2I NAP 4.79042
8 5T9F TYR 6.58683
9 5T9F NAP 6.58683
10 3T03 3T0 6.58683
11 6F9Q NAD 7.78443
12 3D78 NBB 9.2437
13 5AA4 6X4 10.1796
14 3L2B B4P 10.1796
15 1WPQ NAD 10.1796
16 4II2 ATP 10.8434
17 3FRK TQP 11.976
18 3L4S NAD 13.1737
19 3L4S 3PG 13.1737
20 2VYN NAD 13.1737
21 1H0H MGD 14.9701
Pocket No.: 5; Query (leader) PDB : 2GL0; Ligand: ADN; Similar sites found with APoc: 5
This union binding pocket(no: 5) in the query (biounit: 2gl0.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 2NYA MGD 4.79042
2 5EF7 5OJ 8.98204
3 3KXC PLM 10.7784
4 2C1Q BTN 11.1111
5 3ITJ FAD 13.7725
Pocket No.: 6; Query (leader) PDB : 2GL0; Ligand: ADN; Similar sites found with APoc: 10
This union binding pocket(no: 6) in the query (biounit: 2gl0.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1C0I FAD None
2 1C0I BE2 None
3 2P3T 993 1.79641
4 2FZH DH1 2.39521
5 1W55 C 2.39521
6 5LGA 6VH 4.19162
7 2IVD FAD 4.19162
8 2ZJ1 NAD 7.18563
9 2ZJ1 ARJ 7.18563
10 5GXU FMN 14.3713
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