Receptor
PDB id Resolution Class Description Source Keywords
4H2I 2 Å EC: 3.1.3.5 HUMAN ECTO-5'-NUCLEOTIDASE (CD73): CRYSTAL FORM III (CLOSED) COMPLEX WITH AMPCP HOMO SAPIENS DIMER HYDROLASE PHOSPHATASE EXTRACELLULAR
Ref.: CRYSTAL STRUCTURE OF THE HUMAN ECTO-5'-NUCLEOTIDASE INSIGHTS INTO THE REGULATION OF PURINERGIC SIGNALIN STRUCTURE V. 20 2161 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A12 A:603;
Valid;
none;
submit data
425.228 C11 H17 N5 O9 P2 c1nc(...
CA A:605;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
CL A:604;
Invalid;
none;
submit data
35.453 Cl [Cl-]
ZN A:601;
A:602;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4H2F 1.85 Å EC: 3.1.3.5 HUMAN ECTO-5'-NUCLEOTIDASE (CD73): CRYSTAL FORM I (OPEN) IN WITH ADENOSINE HOMO SAPIENS DIMER HYDROLASE PHOSPHATASE EXTRACELLULAR
Ref.: CRYSTAL STRUCTURE OF THE HUMAN ECTO-5'-NUCLEOTIDASE INSIGHTS INTO THE REGULATION OF PURINERGIC SIGNALIN STRUCTURE V. 20 2161 2012
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 4H2F - ADN C10 H13 N5 O4 c1nc(c2c(n....
2 4H2G - ADN C10 H13 N5 O4 c1nc(c2c(n....
3 4H2B - 0XE C21 H18 O11 c1ccc(cc1)....
4 4H1Y - 0YQ C17 H23 N5 O11 C1=CN(C(=O....
5 4H2I - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 4H2F - ADN C10 H13 N5 O4 c1nc(c2c(n....
2 4H2G - ADN C10 H13 N5 O4 c1nc(c2c(n....
3 4H2B - 0XE C21 H18 O11 c1ccc(cc1)....
4 4H1Y - 0YQ C17 H23 N5 O11 C1=CN(C(=O....
5 4H2I - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4H2F - ADN C10 H13 N5 O4 c1nc(c2c(n....
2 4H2G - ADN C10 H13 N5 O4 c1nc(c2c(n....
3 4H2B - 0XE C21 H18 O11 c1ccc(cc1)....
4 4H1Y - 0YQ C17 H23 N5 O11 C1=CN(C(=O....
5 4H2I - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: A12; Similar ligands found: 331
No: Ligand ECFP6 Tc MDL keys Tc
1 AP2 1 1
2 A12 1 1
3 APC 0.821918 1
4 RBY 0.810811 0.972973
5 ADV 0.810811 0.972973
6 AMP 0.808824 0.931507
7 A 0.808824 0.931507
8 ACP 0.808219 0.986301
9 ABM 0.774648 0.881579
10 A2D 0.774648 0.932432
11 AMP MG 0.760563 0.857143
12 BA3 0.753425 0.932432
13 SRA 0.746479 0.883117
14 B4P 0.743243 0.932432
15 ADP 0.743243 0.958904
16 AP5 0.743243 0.932432
17 AN2 0.733333 0.945946
18 M33 0.723684 0.92
19 ADX 0.723684 0.841463
20 CA0 0.723684 0.907895
21 AU1 0.723684 0.933333
22 ACQ 0.721519 0.986301
23 50T 0.714286 0.92
24 ATP 0.714286 0.958904
25 APR 0.705128 0.932432
26 AR6 0.705128 0.932432
27 5FA 0.705128 0.958904
28 PRX 0.705128 0.858974
29 AQP 0.705128 0.958904
30 ADP MG 0.701299 0.87013
31 ADP PO3 0.696203 0.905405
32 AGS 0.696203 0.909091
33 AD9 0.696203 0.933333
34 SAP 0.696203 0.909091
35 BEF ADP 0.692308 0.848101
36 ADP BEF 0.692308 0.848101
37 SON 0.688312 0.946667
38 ATP MG 0.6875 0.87013
39 TAT 0.679012 0.921053
40 ANP 0.679012 0.933333
41 GAP 0.679012 0.858974
42 5AL 0.670732 0.894737
43 ATF 0.662651 0.921053
44 SRP 0.654762 0.896104
45 AMO 0.643678 0.921053
46 4AD 0.643678 0.909091
47 ALF ADP 0.642857 0.8375
48 ADP ALF 0.642857 0.8375
49 DAL AMP 0.639535 0.87013
50 MAP 0.639535 0.909091
51 A22 0.639535 0.945946
52 VO4 ADP 0.635294 0.894737
53 ADP VO4 0.635294 0.894737
54 ANP MG 0.635294 0.860759
55 ADN 0.632353 0.810811
56 RAB 0.632353 0.810811
57 XYA 0.632353 0.810811
58 8QN 0.632184 0.894737
59 5SV 0.632184 0.839506
60 OOB 0.632184 0.894737
61 25A 0.632184 0.932432
62 TAD 0.631579 0.923077
63 ADQ 0.625 0.907895
64 A1R 0.625 0.922078
65 PAJ 0.625 0.851852
66 AOC 0.623377 0.789474
67 DLL 0.617977 0.894737
68 AHX 0.617977 0.886076
69 00A 0.617977 0.85
70 5N5 0.614286 0.786667
71 5AS 0.6125 0.752809
72 3UK 0.611111 0.883117
73 OAD 0.611111 0.907895
74 5CD 0.605634 0.773333
75 A4D 0.605634 0.786667
76 PR8 0.604396 0.864198
77 WAQ 0.604396 0.897436
78 LAD 0.604396 0.875
79 1ZZ 0.597826 0.831325
80 ME8 0.597826 0.831325
81 3OD 0.597826 0.907895
82 BIS 0.597826 0.897436
83 TXA 0.597826 0.896104
84 FYA 0.597826 0.894737
85 PTJ 0.597826 0.8625
86 NB8 0.597826 0.886076
87 M2T 0.594595 0.707317
88 ADP BMA 0.593407 0.883117
89 MYR AMP 0.591398 0.809524
90 25L 0.591398 0.945946
91 A A 0.586957 0.906667
92 9SN 0.585106 0.839506
93 EP4 0.581081 0.725
94 JB6 0.580645 0.873418
95 A3P 0.580247 0.931507
96 YAP 0.578947 0.884615
97 7D5 0.578947 0.868421
98 ATP A A A 0.578947 0.893333
99 FA5 0.578947 0.896104
100 DTA 0.573333 0.779221
101 TYR AMP 0.572917 0.848101
102 XAH 0.572917 0.853659
103 AFH 0.571429 0.875
104 3DH 0.571429 0.74359
105 G5A 0.569767 0.772727
106 4TC 0.568627 0.910256
107 4UV 0.56701 0.860759
108 MTA 0.565789 0.74359
109 UP5 0.564356 0.884615
110 3AM 0.564103 0.891892
111 G3A 0.561224 0.886076
112 A2P 0.560976 0.917808
113 DZD 0.560748 0.923077
114 LAQ 0.56 0.831325
115 4UU 0.555556 0.860759
116 G5P 0.555556 0.886076
117 LPA AMP 0.554455 0.809524
118 AMP DBH 0.55102 0.858974
119 A5A 0.550562 0.77907
120 GTA 0.55 0.853659
121 6RE 0.55 0.753086
122 TSB 0.549451 0.790698
123 NAX 0.54902 0.864198
124 4UW 0.54902 0.829268
125 S4M 0.548781 0.681818
126 ARG AMP 0.544554 0.821429
127 AHZ 0.544554 0.788235
128 SSA 0.544444 0.793103
129 PAP 0.54023 0.945205
130 7MD 0.54 0.853659
131 AR6 AR6 0.54 0.881579
132 YLP 0.539216 0.833333
133 48N 0.539216 0.886076
134 54H 0.538462 0.761364
135 VMS 0.538462 0.761364
136 52H 0.538462 0.752809
137 ZAS 0.5375 0.7375
138 A3N 0.536585 0.75641
139 J7C 0.536585 0.7625
140 IMO 0.536585 0.891892
141 NXX 0.533981 0.896104
142 NAI 0.533981 0.873418
143 TXD 0.533981 0.873418
144 DND 0.533981 0.896104
145 6V0 0.533981 0.8625
146 53H 0.532609 0.752809
147 5CA 0.532609 0.793103
148 2AM 0.531646 0.905405
149 7D3 0.53012 0.894737
150 TYM 0.528846 0.896104
151 AF3 ADP 3PG 0.528846 0.829268
152 TXE 0.528846 0.873418
153 ALF ADP 3PG 0.528846 0.829268
154 OMR 0.528846 0.843373
155 LA8 ALF 3PG 0.528846 0.829268
156 2A5 0.528736 0.907895
157 GP2 0.52809 0.923077
158 V3L 0.52809 0.932432
159 DSH 0.52439 0.740741
160 AP0 0.52381 0.8625
161 UPA 0.52381 0.873418
162 YLB 0.52381 0.833333
163 MAO 0.52381 0.77381
164 YLC 0.52381 0.853659
165 7D4 0.523256 0.894737
166 ATR 0.522727 0.931507
167 PPS 0.522222 0.841463
168 DSZ 0.521277 0.793103
169 LSS 0.521277 0.755556
170 NSS 0.521277 0.793103
171 P5A 0.520833 0.758242
172 A4P 0.518868 0.813953
173 5X8 0.517241 0.75641
174 NVA LMS 0.515789 0.736264
175 IOT 0.514019 0.845238
176 5AD 0.513889 0.716216
177 OVE 0.512195 0.87013
178 GJV 0.511905 0.743902
179 LEU LMS 0.510417 0.736264
180 7MC 0.509434 0.833333
181 139 0.509259 0.864198
182 ADJ 0.509259 0.843373
183 YLA 0.509259 0.833333
184 T5A 0.509259 0.855422
185 ITT 0.505747 0.905405
186 A2R 0.505376 0.945946
187 GSU 0.505155 0.772727
188 KAA 0.505155 0.766667
189 CNA 0.504587 0.896104
190 AYB 0.504587 0.823529
191 SFG 0.5 0.766234
192 6C6 0.5 0.896104
193 NAD 0.495495 0.894737
194 COD 0.495495 0.825581
195 BTX 0.495495 0.855422
196 4TA 0.495495 0.821429
197 YSA 0.49505 0.772727
198 SMM 0.494624 0.701149
199 SAM 0.494505 0.705882
200 A7D 0.494253 0.792208
201 BT5 0.491071 0.845238
202 SA8 0.488889 0.722892
203 A5D 0.488889 0.779221
204 MHZ 0.488636 0.712644
205 71V 0.488372 0.873418
206 A3G 0.488095 0.792208
207 M24 0.486957 0.819277
208 Y3J 0.486842 0.697368
209 A3D 0.486726 0.883117
210 7D7 0.486486 0.736842
211 NAD IBO 0.486486 0.8375
212 SAH 0.483516 0.759494
213 SAI 0.483516 0.75
214 G A A A 0.482143 0.839506
215 PO4 PO4 A A A A PO4 0.479592 0.866667
216 S7M 0.478723 0.705882
217 6IA 0.478261 0.829268
218 3AT 0.478261 0.958904
219 YLY 0.474138 0.823529
220 6AD 0.473118 0.875
221 EEM 0.473118 0.705882
222 PGS 0.47191 0.85
223 7C5 0.471154 0.7875
224 DA 0.470588 0.893333
225 NEC 0.470588 0.717949
226 D5M 0.470588 0.893333
227 NAE 0.470085 0.860759
228 NIA 0.46988 0.792683
229 NAJ PZO 0.469565 0.817073
230 2SA 0.468085 0.921053
231 AV2 0.468085 0.881579
232 NAQ 0.466102 0.839506
233 NAJ PYZ 0.466102 0.819277
234 AAM 0.465116 0.931507
235 U A G G 0.464912 0.85
236 NA7 0.464646 0.972973
237 A A A 0.464646 0.92
238 GEK 0.463918 0.753086
239 A U 0.463636 0.8375
240 C2R 0.463415 0.868421
241 AMZ 0.463415 0.88
242 4YB 0.462264 0.755556
243 ZID 0.462185 0.883117
244 N0B 0.462185 0.833333
245 AMP NAD 0.462185 0.848101
246 3AD 0.461538 0.797297
247 A3S 0.460674 0.802632
248 101 0.458824 0.868421
249 WSA 0.458716 0.781609
250 Z5A 0.458333 0.772727
251 AAT 0.457447 0.722892
252 AIR 0.455696 0.864865
253 ARU 0.454545 0.829268
254 EAD 0.454545 0.841463
255 GGZ 0.453608 0.795181
256 A3T 0.450549 0.789474
257 DAT 0.450549 0.92
258 A6D 0.45 0.717647
259 AVV 0.44898 0.910256
260 6K6 0.44898 0.893333
261 DTP 0.446809 0.92
262 649 0.445455 0.758242
263 0UM 0.444444 0.714286
264 8BR 0.443182 0.871795
265 NDE 0.44 0.896104
266 P1H 0.44 0.821429
267 N6P 0.44 0.878378
268 62X 0.44 0.681818
269 G2P 0.438776 0.923077
270 K15 0.435644 0.697674
271 S8M 0.434343 0.775
272 V1N 0.433962 0.881579
273 FB0 0.433071 0.83908
274 NDC 0.433071 0.8625
275 7RA 0.431818 0.918919
276 AS 0.431818 0.848101
277 QQY 0.430233 0.78481
278 ACK 0.430233 0.826667
279 CC5 0.428571 0.808219
280 GCP 0.428571 0.910256
281 SXZ 0.427184 0.72619
282 FDA 0.426357 0.825581
283 PLP AAD 0.423729 0.736264
284 KB1 0.423077 0.714286
285 6FA 0.423077 0.833333
286 TM1 0.423077 0.747126
287 NJP 0.422414 0.909091
288 2BA 0.422222 0.878378
289 CMP 0.422222 0.864865
290 7RP 0.420455 0.890411
291 2VA 0.419355 0.769231
292 0WD 0.418803 0.886076
293 QQX 0.418605 0.775
294 NPW 0.417391 0.876543
295 DDS 0.416667 0.868421
296 FAD 0.416667 0.843373
297 FAS 0.416667 0.843373
298 SFD 0.416667 0.729167
299 RMB 0.41573 0.837838
300 RP1 0.413793 0.810127
301 1RB 0.413793 0.849315
302 SP1 0.413793 0.810127
303 7DD 0.413043 0.945205
304 ANZ 0.412844 0.771084
305 APU 0.412281 0.860759
306 FAY 0.411765 0.853659
307 ODP 0.410256 0.875
308 D3Y 0.41 0.782051
309 U G A 0.409091 0.809524
310 5GP 0.408602 0.871795
311 G 0.408602 0.871795
312 SLU 0.408333 0.744444
313 U A C C 0.408333 0.82716
314 U A A U 0.408 0.873418
315 3L1 0.407407 0.789474
316 3D1 0.407407 0.789474
317 SO8 0.40625 0.759494
318 VRT 0.40625 0.7625
319 NDP 0.405172 0.886076
320 FNK 0.404412 0.797753
321 62F 0.404412 0.853659
322 3NZ 0.403846 0.775
323 26A 0.402439 0.734177
324 2FA 0.402439 0.782051
325 RGT 0.401869 0.921053
326 TXP 0.401709 0.886076
327 NZQ 0.401709 0.898734
328 P2P 0.4 0.866667
329 7DT 0.4 0.945205
330 FAI 0.4 0.88
331 NAD BBN 0.4 0.811765
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4H2F; Ligand: ADN; Similar sites found: 41
This union binding pocket(no: 1) in the query (biounit: 4h2f.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1A5Z OXM 0.02963 0.40117 1.88088
2 1V5F TPP 0.008425 0.44664 2.01465
3 1V5F FAD 0.008425 0.44664 2.01465
4 2GMM MAN MAN 0.02748 0.42271 2.38095
5 4M5P MLA 0.03742 0.40883 2.7027
6 3ZPG 5GP 0.03092 0.40639 3.14136
7 3TKA CTN 0.01105 0.44342 3.17003
8 2WGC SIA GAL BGC 0.02822 0.42318 3.50877
9 2IZ1 ATR 0.01158 0.40877 4.00844
10 2AMV BIN 0.008925 0.40968 4.21245
11 3MAG 3MA 0.02507 0.41805 4.23453
12 3R51 MMA 0.001096 0.47908 4.375
13 3RL3 5GP 0.000747 0.42143 4.39189
14 2EB5 OXL 0.005898 0.42182 4.49438
15 3IB8 AMP 0.0003324 0.4362 4.54545
16 4RW3 TDA 0.0426 0.40488 4.63576
17 2Q8H TF4 0.02902 0.40779 4.6683
18 1BTN I3P 0.0187 0.4362 4.71698
19 1II7 DA 0.000001124 0.64682 5.1051
20 3QDT A2G GAL 0.01044 0.42305 5.59441
21 3QDY CBS 0.01945 0.40411 5.59441
22 4RJK PYR 0.01121 0.42156 5.67766
23 1GJW GLC 0.01787 0.40583 6.41026
24 1R6D NAD 0.01433 0.40395 6.52819
25 1YOA FMN 0.004616 0.46652 6.91824
26 1TUV VK3 0.02734 0.4091 7.01754
27 2OFE NAG 0.01346 0.40586 7.04225
28 2ZO9 MLI 0.000001776 0.62649 8.39416
29 2C31 ADP 0.007544 0.42477 8.79121
30 3UEC ALA ARG TPO LYS 0.01588 0.4082 8.90411
31 4F8L GAL 0.03794 0.41603 8.96552
32 4J6O CIT 0.0006628 0.48083 9.09091
33 4DHL 0K7 0.001897 0.46813 9.38967
34 1XX4 BAM 0.02364 0.41229 11.1111
35 1SS4 GSH 0.03943 0.41642 12.4183
36 1SS4 CIT 0.006135 0.40739 12.4183
37 4OWK NGA 0.02113 0.41174 13.0435
38 4NAT ADP 0.0262 0.40692 13.125
39 4PEG 5GP 0.004243 0.44667 17.2222
40 2V5E SCR 0.01417 0.4311 20.7921
41 1ULE GLA GAL NAG 0.002934 0.4495 22
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