Receptor
PDB id Resolution Class Description Source Keywords
3ZTV 1.3 Å EC: 3.1.3.5 STRUCTURE OF HAEMOPHILUS INFLUENZAE NAD NUCLEOTIDASE (NADN) HAEMOPHILUS INFLUENZAE HYDROLASE NAD PYROPHOSPHATASE NMN NUCLEOTIDASE PERIPLASMIENZYME CD73
Ref.: THE HIGH-RESOLUTION CRYSTAL STRUCTURE OF PERIPLASMI HAEMOPHILUS INFLUENZAE NAD NUCLEOTIDASE REVEALS A N ENZYMATIC FUNCTION OF HUMAN CD73 RELATED TO NAD MET BIOCHEM.J. V. 441 131 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ADN A:1600;
Valid;
none;
submit data
267.241 C10 H13 N5 O4 c1nc(...
GOL A:1601;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
ZN A:1598;
A:1599;
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
3ZTV 1.3 Å EC: 3.1.3.5 STRUCTURE OF HAEMOPHILUS INFLUENZAE NAD NUCLEOTIDASE (NADN) HAEMOPHILUS INFLUENZAE HYDROLASE NAD PYROPHOSPHATASE NMN NUCLEOTIDASE PERIPLASMIENZYME CD73
Ref.: THE HIGH-RESOLUTION CRYSTAL STRUCTURE OF PERIPLASMI HAEMOPHILUS INFLUENZAE NAD NUCLEOTIDASE REVEALS A N ENZYMATIC FUNCTION OF HUMAN CD73 RELATED TO NAD MET BIOCHEM.J. V. 441 131 2012
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3ZTV - ADN C10 H13 N5 O4 c1nc(c2c(n....
2 3ZU0 - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3ZTV - ADN C10 H13 N5 O4 c1nc(c2c(n....
2 3ZU0 - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3ZTV - ADN C10 H13 N5 O4 c1nc(c2c(n....
2 3ZU0 - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ADN; Similar ligands found: 286
No: Ligand ECFP6 Tc MDL keys Tc
1 XYA 1 1
2 ADN 1 1
3 RAB 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 5AD 0.672727 0.854839
16 6RE 0.671875 0.830986
17 SRA 0.671875 0.797297
18 AMP MG 0.661538 0.819444
19 DSH 0.661538 0.842857
20 AOC 0.661538 0.907692
21 7D7 0.660714 0.875
22 A3N 0.651515 0.923077
23 A2D 0.651515 0.84507
24 ABM 0.651515 0.819444
25 J7C 0.651515 0.842857
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 A12 0.632353 0.810811
32 AP2 0.632353 0.810811
33 BA3 0.632353 0.84507
34 MAO 0.632353 0.75641
35 Y3J 0.627119 0.828125
36 AP5 0.623188 0.84507
37 5AS 0.623188 0.714286
38 B4P 0.623188 0.84507
39 ATP 0.619718 0.84507
40 5X8 0.619718 0.865672
41 SON 0.614286 0.786667
42 A7D 0.614286 0.909091
43 APC 0.611111 0.810811
44 AQP 0.611111 0.84507
45 5FA 0.611111 0.84507
46 2FA 0.606557 0.924242
47 26A 0.606557 0.893939
48 M33 0.605634 0.833333
49 CA0 0.605634 0.821918
50 AU1 0.605634 0.821918
51 MHZ 0.605634 0.75641
52 ADP MG 0.605634 0.808219
53 ADX 0.605634 0.759494
54 AGS 0.60274 0.8
55 AD9 0.60274 0.821918
56 SAP 0.60274 0.8
57 2AM 0.6 0.842857
58 SFG 0.597222 0.850746
59 50T 0.597222 0.833333
60 BEF ADP 0.597222 0.786667
61 ACP 0.597222 0.821918
62 ADP BEF 0.597222 0.786667
63 MTP 0.590164 0.852941
64 APR 0.589041 0.84507
65 PRX 0.589041 0.797297
66 AR6 0.589041 0.84507
67 A3G 0.588235 0.938462
68 TAT 0.586667 0.810811
69 ACQ 0.586667 0.821918
70 A3P 0.585714 0.816901
71 RBY 0.581081 0.810811
72 ADV 0.581081 0.810811
73 SA8 0.581081 0.794521
74 ADP PO3 0.581081 0.842857
75 A5D 0.581081 0.865672
76 1DA 0.580645 1
77 6MD 0.580645 0.952381
78 ADQ 0.575 0.847222
79 OVE 0.573529 0.808219
80 SAH 0.573333 0.84058
81 SAI 0.573333 0.828571
82 ATP MG 0.573333 0.808219
83 G5A 0.573333 0.714286
84 A22 0.56962 0.833333
85 GAP 0.565789 0.821918
86 ANP 0.565789 0.821918
87 SAM 0.565789 0.773333
88 NEC 0.565217 0.876923
89 3AD 0.564516 0.951613
90 25A 0.5625 0.819444
91 7D5 0.560606 0.780822
92 AAT 0.558442 0.819444
93 5AL 0.558442 0.808219
94 EEM 0.558442 0.773333
95 ATF 0.551282 0.810811
96 ADP ALF 0.551282 0.776316
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 VO4 ADP 0.544304 0.808219
102 ADP VO4 0.544304 0.808219
103 SSA 0.544304 0.73494
104 SMM 0.544304 0.74359
105 ANP MG 0.544304 0.776316
106 S7M 0.544304 0.773333
107 SRP 0.544304 0.810811
108 QQX 0.544118 0.756757
109 S8M 0.54321 0.805556
110 ADP BMA 0.542169 0.847222
111 A2P 0.541667 0.802817
112 3D1 0.539683 0.907692
113 3L1 0.539683 0.907692
114 PAP 0.539474 0.830986
115 52H 0.5375 0.694118
116 54H 0.5375 0.702381
117 VMS 0.5375 0.702381
118 LSS 0.536585 0.678161
119 ACK 0.536232 0.811594
120 QQY 0.536232 0.767123
121 A3T 0.533333 0.968254
122 TSB 0.530864 0.731707
123 MAP 0.530864 0.8
124 53H 0.530864 0.694118
125 DAL AMP 0.530864 0.808219
126 5CA 0.530864 0.73494
127 GEK 0.52439 0.805556
128 8QN 0.52439 0.808219
129 OOB 0.52439 0.808219
130 5SV 0.52439 0.75641
131 OAD 0.52381 0.821918
132 25L 0.523256 0.833333
133 PPS 0.518987 0.7375
134 DSZ 0.518072 0.714286
135 4AD 0.518072 0.8
136 NSS 0.518072 0.714286
137 0UM 0.518072 0.808219
138 A1R 0.518072 0.813333
139 AMO 0.518072 0.810811
140 PAJ 0.518072 0.792208
141 A A 0.517647 0.819444
142 6CR 0.515152 0.910448
143 RP1 0.514286 0.77027
144 SP1 0.514286 0.77027
145 2VA 0.513158 0.938462
146 62X 0.511905 0.74359
147 00A 0.511905 0.766234
148 NVA LMS 0.511905 0.678161
149 DLL 0.511905 0.808219
150 AHX 0.511905 0.802632
151 3OD 0.511628 0.821918
152 ME8 0.511628 0.728395
153 PTJ 0.511628 0.75641
154 7D3 0.506849 0.783784
155 V3L 0.506329 0.819444
156 K15 0.505882 0.763158
157 3UK 0.505882 0.797297
158 LEU LMS 0.505882 0.678161
159 A6D 0.505882 0.763158
160 GSU 0.5 0.694118
161 2BA 0.5 0.814286
162 KAA 0.5 0.689655
163 PR8 0.5 0.759494
164 AD3 0.5 1
165 P5A 0.5 0.681818
166 CMP 0.5 0.826087
167 NVA 2AD 0.5 0.867647
168 ATR 0.5 0.816901
169 5F1 0.5 0.80597
170 LAD 0.5 0.769231
171 WAQ 0.5 0.766234
172 ATP A A A 0.494382 0.830986
173 FYA 0.494253 0.808219
174 BIS 0.494253 0.789474
175 SXZ 0.494253 0.773333
176 NB8 0.494253 0.779221
177 TXA 0.494253 0.810811
178 JB6 0.494253 0.766234
179 1ZZ 0.494253 0.728395
180 SO8 0.493671 0.924242
181 VRT 0.493671 0.897059
182 IVH 0.493333 0.835616
183 KB1 0.488636 0.783784
184 MYR AMP 0.488636 0.728395
185 2A5 0.487179 0.797297
186 NOC 0.484375 0.903226
187 4UV 0.483516 0.776316
188 9SN 0.483146 0.75641
189 A2R 0.481928 0.833333
190 7D4 0.480519 0.783784
191 FA5 0.477778 0.786667
192 YAP 0.477778 0.776316
193 D3Y 0.47619 0.924242
194 AFH 0.473118 0.792208
195 AR6 AR6 0.473118 0.819444
196 YSA 0.472527 0.694118
197 XAH 0.472527 0.75
198 TYR AMP 0.472527 0.786667
199 TBN 0.46875 0.983607
200 3BH 0.46875 0.953125
201 AMP DBH 0.467391 0.821918
202 101 0.465753 0.780822
203 LAQ 0.463158 0.728395
204 TO1 0.462687 0.952381
205 7C5 0.462366 0.819444
206 G3A 0.462366 0.779221
207 UPA 0.459184 0.813333
208 LPA AMP 0.458333 0.728395
209 4UU 0.457447 0.776316
210 7MD 0.457447 0.772152
211 G5P 0.457447 0.779221
212 A A A 0.454545 0.808219
213 5ID 0.454545 0.923077
214 GTA 0.452632 0.75
215 TAD 0.452632 0.769231
216 4YB 0.452632 0.678161
217 KH3 0.452632 0.776316
218 3NZ 0.449438 0.884058
219 TYM 0.44898 0.786667
220 OMR 0.44898 0.740741
221 WSA 0.44898 0.702381
222 AHZ 0.447917 0.728395
223 ARG AMP 0.447917 0.740741
224 139 0.445545 0.782051
225 48N 0.443299 0.779221
226 YLP 0.443299 0.731707
227 ARJ 0.441176 0.857143
228 AFX 0.441176 0.768116
229 AV2 0.440476 0.77027
230 D5M 0.44 0.756757
231 DA 0.44 0.756757
232 5J9 0.43956 0.773333
233 TXD 0.438776 0.789474
234 NAX 0.438776 0.759494
235 6V0 0.438776 0.779221
236 UP5 0.438776 0.8
237 NXX 0.438776 0.810811
238 DND 0.438776 0.810811
239 NAI 0.438776 0.789474
240 4UW 0.438776 0.746835
241 PO4 PO4 A A A A PO4 0.438202 0.802817
242 NA7 0.438202 0.810811
243 MZR 0.4375 0.859375
244 V1N 0.43617 0.819444
245 HO4 0.434783 0.952381
246 649 0.434343 0.662921
247 AF3 ADP 3PG 0.434343 0.746835
248 TXE 0.434343 0.789474
249 ALF ADP 3PG 0.434343 0.746835
250 LA8 ALF 3PG 0.434343 0.746835
251 IMO 0.434211 0.777778
252 3AT 0.433735 0.819444
253 G A A A 0.432692 0.779221
254 YLB 0.43 0.731707
255 YLC 0.43 0.75
256 AP0 0.43 0.779221
257 7MC 0.43 0.753086
258 4TC 0.43 0.779221
259 SGV 0.428571 0.967742
260 BS5 0.427184 0.674157
261 A4P 0.425743 0.73494
262 IOT 0.421569 0.722892
263 DAT 0.419753 0.76
264 COD 0.419048 0.72619
265 YLA 0.417476 0.731707
266 ADJ 0.417476 0.740741
267 T5A 0.417476 0.731707
268 AS 0.415584 0.717949
269 J1D 0.415094 0.625
270 0XU 0.414634 0.823529
271 CNA 0.413462 0.810811
272 AYB 0.413462 0.722892
273 103 0.413333 0.716216
274 A U 0.411765 0.8
275 GMP 0.410959 0.882353
276 NAD IBO 0.409524 0.776316
277 GGZ 0.409091 0.7125
278 ITT 0.407407 0.791667
279 BTX 0.40566 0.710843
280 NAD 0.40566 0.808219
281 4TA 0.40566 0.719512
282 SFB 0.401961 0.709302
283 U A G G 0.401869 0.766234
284 BT5 0.401869 0.702381
285 DZD 0.401869 0.769231
286 DTP 0.4 0.76
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ZTV; Ligand: ADN; Similar sites found: 131
This union binding pocket(no: 1) in the query (biounit: 3ztv.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.01479 0.43282 None
2 1UO4 PIH 0.01205 0.42882 None
3 4WBD ADP 0.009438 0.4126 1.66359
4 2YVF NAD 0.005751 0.4356 1.71569
5 2YVF FAD 0.01059 0.42362 1.71569
6 4O8A 2OP 0.001553 0.46476 1.72712
7 4QVH FLC 0.01171 0.44211 1.72712
8 3TFC PEP 0.001362 0.43025 1.81818
9 3HZL 6PC 0.01581 0.41522 2.01511
10 1YOE RIB 0.001316 0.425 2.17391
11 3Q9T FAY 0.008077 0.41219 2.25303
12 3TKA CTN 0.03163 0.4296 2.30548
13 3IHB TRS 0.00095 0.50736 2.41228
14 3IHB GLU 0.01201 0.40785 2.41228
15 1LNX URI 0.004979 0.40744 2.46914
16 1GPJ CIT 0.004471 0.42081 2.47525
17 1R37 NAD 0.003184 0.42386 2.59366
18 3L24 GOA 0.007663 0.43072 2.70793
19 2ZWS PLM 0.001654 0.48422 2.76339
20 1KC7 PPR 0.0178 0.40008 2.76339
21 1JA9 NDP 0.03258 0.40677 2.91971
22 1Q11 TYE 0.002651 0.41854 2.95699
23 2VQ5 LDP 0.01233 0.42054 2.98507
24 3WCS MAN NAG 0.006834 0.40186 3.14961
25 4AF5 CIT 0.005398 0.41725 3.15789
26 4W6Z ETF 0.01005 0.42492 3.17003
27 1NZY BCA 0.0008803 0.43738 3.34572
28 4B16 NAG 0.00767 0.43893 3.38346
29 3S9K CIT 0.02617 0.41746 3.38983
30 1P9B HDA 0.004298 0.41557 3.39367
31 2C31 TZD 0.0466 0.40151 3.52113
32 2DKH 3HB 0.007144 0.41534 3.62694
33 1C3V PDC 0.005013 0.41277 3.67347
34 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.005085 0.43175 3.7415
35 3GM5 CIT 0.009498 0.40655 3.77358
36 1TDF NAP 0.02311 0.41439 3.79747
37 1OGD RIP 0.003187 0.41529 3.81679
38 1GVF PGH 0.002472 0.41977 3.84615
39 1SS4 GSH 0.0301 0.41836 3.92157
40 3L6R MLI 0.009564 0.41234 4.04624
41 3O03 GCO 0.02053 0.40961 4.12371
42 1GJW GLC 0.00733 0.41757 4.14508
43 2W3L DRO 0.01284 0.41968 4.16667
44 3U1T MLI 0.01152 0.40867 4.20712
45 2IZ1 ATR 0.005179 0.41803 4.21941
46 2HW1 FRU 0.007682 0.40498 4.36242
47 3F81 STT 0.001681 0.46306 4.37158
48 1C1L GAL BGC 0.002079 0.44231 4.37956
49 1YOA FMN 0.007962 0.44739 4.40252
50 4M5P MLA 0.003694 0.45525 4.4226
51 4M5P 23W 0.008019 0.42243 4.4226
52 1Z42 HBA 0.02732 0.41671 4.43787
53 1T3D CYS 0.001715 0.44609 4.49827
54 4N7C AEF 0.003927 0.42984 4.54545
55 1RYD GLC 0.0108 0.40411 4.65116
56 2YIV YIV 0.0008899 0.46734 4.66321
57 4RJK PYR 0.004797 0.45928 4.72855
58 1RZM PEP 0.001579 0.42764 4.73373
59 3CBG 4FE 0.01267 0.4277 4.74138
60 3CBG FER 0.02336 0.40683 4.74138
61 2R00 OEG 0.0004015 0.47455 4.7619
62 1V7R CIT 0.01358 0.42615 4.83871
63 1C3X 8IG 0.007303 0.42771 4.88722
64 2Q8H TF4 0.001548 0.46482 4.914
65 3JQ3 ADP 0.003845 0.40189 4.91803
66 3BY8 MLT 0.003202 0.43384 4.92958
67 1XX4 BAM 0.0222 0.40793 4.98084
68 1NU4 MLA 0.03776 0.41062 5.15464
69 1RYI GOA 0.006742 0.45877 5.2356
70 1WTC ACP 0.00117 0.45359 5.26316
71 2BOI MFU 0.007242 0.40084 5.30973
72 4NAO AKG 0.01465 0.40393 5.52147
73 1SC3 MLI 0.003055 0.44216 5.68182
74 1SOW OXL 0.02254 0.4076 5.79268
75 1PTR PRB 0.007865 0.41619 6
76 9LDB OXM 0.006189 0.44373 6.0241
77 9LDT OXM 0.006672 0.44205 6.0241
78 1B74 DGN 0.01706 0.40693 6.29921
79 1I0Z OXM 0.01052 0.42396 6.30631
80 3PNA CMP 0.001795 0.41973 6.49351
81 3UBW 6SP 0.02226 0.40495 6.51341
82 2VMD MBG 0.01112 0.42277 6.61479
83 1Y7I SAL 0.004639 0.40869 6.71642
84 1T57 FMN 0.001369 0.42166 6.79612
85 4B9E FAH 0.0125 0.40706 6.97674
86 1A69 FMB 0.02498 0.4083 7.14286
87 1JN2 SFP 0.005555 0.44193 7.173
88 2OWZ CIT 0.004499 0.42069 7.22892
89 3WUD GLC GAL 0.0128 0.41284 7.35294
90 1XE7 GUN 0.005132 0.43928 7.38916
91 1G8S MET 0.006743 0.41304 7.3913
92 3SQG COM 0.01546 0.42323 7.52688
93 1BTN I3P 0.002629 0.4769 7.54717
94 3QDV A2G 0.004141 0.44386 7.69231
95 3QDW A2G 0.01084 0.42331 7.69231
96 3QDY CBS 0.006584 0.41968 7.69231
97 3QDW NDG 0.006639 0.41952 7.69231
98 3QDV NDG 0.007492 0.41714 7.69231
99 3QDT A2G GAL 0.01202 0.41414 7.69231
100 3QDY A2G GAL 0.01235 0.41357 7.69231
101 1WRA PC 0.01783 0.40005 7.79221
102 1X54 4AD 0.005747 0.40167 7.8341
103 4FGC PQ0 0.003103 0.42151 7.87879
104 1JGS SAL 0.001542 0.48586 7.97101
105 3UDG TMP 0.001099 0.47211 8.30565
106 4K7O EKZ 0.0005224 0.46939 8.33333
107 4CIB 7UZ 0.006249 0.40875 8.35165
108 3SCH TB6 0.009136 0.40729 8.58586
109 2EB5 OXL 0.001148 0.44649 8.61423
110 1HFA PIO 0.000001768 0.69441 8.65052
111 2XI7 XI7 0.03072 0.41554 8.69565
112 2YD6 FLC 0.00155 0.48516 8.96226
113 1ZZ7 S0H 0.005302 0.40634 9.59596
114 1ULE GLA GAL NAG 0.01628 0.4079 10
115 4EXO PYR 0.00914 0.41975 10.9589
116 2QLX RM4 0.007802 0.41634 11.1111
117 2OFD NGA 0.008857 0.40787 11.2676
118 3I7S PYR 0.003743 0.43801 12.3288
119 2X2T GAL NGA 0.008614 0.42822 12.4183
120 2Q3M MLA 0.005054 0.4396 12.5767
121 1HQL GLA MBG 0.001887 0.44421 12.8405
122 1Y7P RIP 0.01144 0.40302 13.9013
123 1H8P PC 0.002566 0.45406 14.6789
124 1ECM TSA 0.002206 0.41622 14.6789
125 3EW2 BTN 0.003684 0.4075 14.8148
126 3UEC ALA ARG TPO LYS 0.008972 0.41359 15.0685
127 1WHT BZS 0.006969 0.41241 16.9935
128 2BZ1 TAU 0.01027 0.44141 18.3673
129 4JCA CIT 0.0273 0.41044 19.1617
130 1DL7 NCH 0.03967 0.40944 20.5357
131 1JAC AMG 0.01147 0.42993 45
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