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Receptor
PDB id Resolution Class Description Source Keywords
4ZKL 2.34 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF HUMAN HISTIDINE TRIAD NUCLEOTIDE-BINDIN 1 (HHINT1) COMPLEXED WITH JB419 (AP4A ANALOG) HOMO SAPIENS HINT HIT HYDROLASE PHOSPHORAMIDASE COMPLEX AP4A ANALOG
Ref.: CRYSTALLOGRAPHIC STUDIES OF THE COMPLEX OF HUMAN HI PROTEIN WITH A NON-HYDROLYZABLE ANALOG OF AP4A. INT.J.BIOL.MACROMOL. V. 87 62 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AMP D:201;
B:201;
Valid;
Valid;
none;
none;
submit data
347.221 C10 H14 N5 O7 P c1nc(...
JB6 B:202;
Valid;
none;
submit data
796.663 C24 H34 N10 O13 P2 S2 c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5WA9 1.15 Å EC: 3.-.-.- HUMAN HISTIDINE TRIAD NUCLEOTIDE BINDING PROTEIN 1 (HHINT1) MUTANT NUCLEOSIDE D-ALA PHOSPHORAMIDATE SUBSTRATE COMPLEX HOMO SAPIENS HISTIDINE TRIAD HYDROLASE
Ref.: A CRYSTAL STRUCTURE BASED GUIDE TO THE DESIGN OF HU HISTIDINE TRIAD NUCLEOTIDE BINDING PROTEIN 1 (HHINT ACTIVATED PROTIDES. MOL. PHARM. V. 14 3987 2017
Members (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 253 families.
1 5IPC Kd = 13 uM 6CE C20 H24 N7 O6 P S c1ccc2c(c1....
2 4EQG - A5A C13 H19 N7 O7 S C[C@@H](C(....
3 5I2E Kd = 0.23 uM 67D C23 H23 N7 O7 S c1ccc2c(c1....
4 3O1C - ADN C10 H13 N5 O4 c1nc(c2c(n....
5 5IPE - 6CG C10 H14 N5 O7 P S c1nc2c(n1[....
6 4RHN - RIB C5 H10 O5 C([C@@H]1[....
7 3O1X - ADN C10 H13 N5 O4 c1nc(c2c(n....
8 4ZKL - JB6 C24 H34 N10 O13 P2 S2 c1nc(c2c(n....
9 3QGZ - ADN C10 H13 N5 O4 c1nc(c2c(n....
10 5I2F - BS5 C20 H29 N9 O7 S2 c1nc(c2c(n....
11 1KPF - AMP C10 H14 N5 O7 P c1nc(c2c(n....
12 5WA9 Kd = 0.175 uM 9ZD C14 H21 N6 O8 P C[C@H](C(=....
13 4EQH - WSA C21 H24 N8 O7 S c1ccc2c(c1....
14 1RZY Ki = 1.25 uM 5AS C12 H18 N6 O6 S CCNS(=O)(=....
15 4EQE - KAA C16 H26 N8 O7 S c1nc(c2c(n....
16 5WA8 Kd = 0.587 uM 9ZA C14 H21 N6 O8 P C[C@@H](C(....
17 6B42 - D5M C10 H14 N5 O6 P c1nc(c2c(n....
18 3RHN - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
70% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 5IPC Kd = 13 uM 6CE C20 H24 N7 O6 P S c1ccc2c(c1....
2 4EQG - A5A C13 H19 N7 O7 S C[C@@H](C(....
3 5I2E Kd = 0.23 uM 67D C23 H23 N7 O7 S c1ccc2c(c1....
4 3O1C - ADN C10 H13 N5 O4 c1nc(c2c(n....
5 5IPE - 6CG C10 H14 N5 O7 P S c1nc2c(n1[....
6 4RHN - RIB C5 H10 O5 C([C@@H]1[....
7 3O1X - ADN C10 H13 N5 O4 c1nc(c2c(n....
8 4ZKL - JB6 C24 H34 N10 O13 P2 S2 c1nc(c2c(n....
9 3QGZ - ADN C10 H13 N5 O4 c1nc(c2c(n....
10 5I2F - BS5 C20 H29 N9 O7 S2 c1nc(c2c(n....
11 1KPF - AMP C10 H14 N5 O7 P c1nc(c2c(n....
12 5WA9 Kd = 0.175 uM 9ZD C14 H21 N6 O8 P C[C@H](C(=....
13 4EQH - WSA C21 H24 N8 O7 S c1ccc2c(c1....
14 1RZY Ki = 1.25 uM 5AS C12 H18 N6 O6 S CCNS(=O)(=....
15 4EQE - KAA C16 H26 N8 O7 S c1nc(c2c(n....
16 5WA8 Kd = 0.587 uM 9ZA C14 H21 N6 O8 P C[C@@H](C(....
17 6B42 - D5M C10 H14 N5 O6 P c1nc(c2c(n....
18 3RHN - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
19 5RHN - 8BR C10 H13 Br N5 O7 P c1nc(c2c(n....
20 4INI - AMP C10 H14 N5 O7 P c1nc(c2c(n....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 173 families.
1 5IPC Kd = 13 uM 6CE C20 H24 N7 O6 P S c1ccc2c(c1....
2 4EQG - A5A C13 H19 N7 O7 S C[C@@H](C(....
3 5I2E Kd = 0.23 uM 67D C23 H23 N7 O7 S c1ccc2c(c1....
4 3O1C - ADN C10 H13 N5 O4 c1nc(c2c(n....
5 5IPE - 6CG C10 H14 N5 O7 P S c1nc2c(n1[....
6 4RHN - RIB C5 H10 O5 C([C@@H]1[....
7 3O1X - ADN C10 H13 N5 O4 c1nc(c2c(n....
8 4ZKL - JB6 C24 H34 N10 O13 P2 S2 c1nc(c2c(n....
9 3QGZ - ADN C10 H13 N5 O4 c1nc(c2c(n....
10 5I2F - BS5 C20 H29 N9 O7 S2 c1nc(c2c(n....
11 1KPF - AMP C10 H14 N5 O7 P c1nc(c2c(n....
12 5WA9 Kd = 0.175 uM 9ZD C14 H21 N6 O8 P C[C@H](C(=....
13 4EQH - WSA C21 H24 N8 O7 S c1ccc2c(c1....
14 1RZY Ki = 1.25 uM 5AS C12 H18 N6 O6 S CCNS(=O)(=....
15 4EQE - KAA C16 H26 N8 O7 S c1nc(c2c(n....
16 5WA8 Kd = 0.587 uM 9ZA C14 H21 N6 O8 P C[C@@H](C(....
17 6B42 - D5M C10 H14 N5 O6 P c1nc(c2c(n....
18 3RHN - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
19 5RHN - 8BR C10 H13 Br N5 O7 P c1nc(c2c(n....
20 3N1T - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
21 3N1S - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
22 4INI - AMP C10 H14 N5 O7 P c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AMP; Similar ligands found: 395
No: Ligand ECFP6 Tc MDL keys Tc
1 A 1 1
2 AMP 1 1
3 A2D 0.833333 0.943662
4 ABM 0.833333 0.943662
5 ADP 0.823529 0.971429
6 A12 0.808824 0.931507
7 AP2 0.808824 0.931507
8 BA3 0.808824 0.943662
9 SRA 0.80303 0.944444
10 AP5 0.797101 0.943662
11 B4P 0.797101 0.943662
12 HEJ 0.788732 0.971429
13 ATP 0.788732 0.971429
14 AT4 0.785714 0.931507
15 AN2 0.785714 0.957747
16 5FA 0.777778 0.971429
17 AQP 0.777778 0.971429
18 APC 0.777778 0.931507
19 CA0 0.774648 0.917808
20 M33 0.774648 0.930556
21 AU1 0.774648 0.944444
22 ADX 0.774648 0.848101
23 ACP 0.763889 0.944444
24 50T 0.763889 0.957747
25 25A 0.75641 0.971429
26 AR6 0.753425 0.943662
27 PRX 0.753425 0.917808
28 APR 0.753425 0.943662
29 ACQ 0.746667 0.944444
30 T99 0.746667 0.931507
31 TAT 0.746667 0.931507
32 SAP 0.743243 0.918919
33 AD9 0.743243 0.944444
34 AGS 0.743243 0.918919
35 RBY 0.743243 0.905405
36 ADV 0.743243 0.905405
37 ANP 0.723684 0.944444
38 ADP PO3 0.72 0.942857
39 6YZ 0.717949 0.944444
40 5AL 0.714286 0.930556
41 SON 0.712329 0.931507
42 LMS 0.710145 0.825
43 RAB 0.709677 0.842857
44 XYA 0.709677 0.842857
45 ADN 0.709677 0.842857
46 ATF 0.705128 0.931507
47 GAP 0.701299 0.891892
48 A22 0.7 0.957747
49 SRP 0.696203 0.905405
50 7D5 0.691176 0.902778
51 A3P 0.684932 0.971014
52 A2P 0.684932 0.956522
53 ADP ALF 0.683544 0.868421
54 ALF ADP 0.683544 0.868421
55 ADQ 0.682927 0.917808
56 MAP 0.679012 0.918919
57 ADP VO4 0.675 0.930556
58 VO4 ADP 0.675 0.930556
59 OOB 0.670732 0.930556
60 9ZA 0.670732 0.906667
61 8QN 0.670732 0.930556
62 5SV 0.670732 0.87013
63 9ZD 0.670732 0.906667
64 PTJ 0.670588 0.894737
65 AOC 0.666667 0.84507
66 PAJ 0.662651 0.858974
67 4AD 0.662651 0.893333
68 A3R 0.662651 0.881579
69 A1R 0.662651 0.881579
70 AMO 0.662651 0.905405
71 5N5 0.661538 0.816901
72 DAL AMP 0.658537 0.90411
73 IMO 0.657534 0.928571
74 AHX 0.654762 0.87013
75 00A 0.654762 0.881579
76 DLL 0.654762 0.930556
77 5AS 0.653333 0.776471
78 A4D 0.651515 0.816901
79 5CD 0.651515 0.828571
80 9X8 0.647059 0.893333
81 OAD 0.647059 0.917808
82 3UK 0.647059 0.917808
83 ADP BMA 0.647059 0.891892
84 25L 0.643678 0.957747
85 PR8 0.639535 0.848101
86 WAQ 0.639535 0.881579
87 LAD 0.639535 0.858974
88 B5V 0.639535 0.905405
89 DTA 0.637681 0.808219
90 V3L 0.6375 0.971429
91 3DH 0.633803 0.794521
92 BIS 0.632184 0.906667
93 ME8 0.632184 0.8375
94 3OD 0.632184 0.917808
95 FYA 0.632184 0.930556
96 NB8 0.632184 0.87013
97 1ZZ 0.632184 0.8375
98 TXA 0.632184 0.905405
99 MTA 0.628571 0.794521
100 3AM 0.625 0.956522
101 EP4 0.623188 0.773333
102 A A 0.62069 0.971429
103 9SN 0.617977 0.87013
104 M2T 0.614286 0.753247
105 JB6 0.613636 0.881579
106 YAP 0.611111 0.893333
107 B5Y 0.611111 0.893333
108 FA5 0.611111 0.905405
109 B5M 0.611111 0.893333
110 MYR AMP 0.606742 0.814815
111 G5A 0.604938 0.776471
112 XAH 0.604396 0.8375
113 4UV 0.597826 0.893333
114 71V 0.597403 0.906667
115 ATP A A A 0.593407 0.929577
116 PAP 0.592593 0.957143
117 G3A 0.591398 0.894737
118 2AM 0.589041 0.942857
119 5X8 0.5875 0.783784
120 6RE 0.586667 0.779221
121 6C6 0.585366 0.905405
122 AFH 0.585106 0.858974
123 4UU 0.585106 0.893333
124 G5P 0.585106 0.894737
125 GA7 0.585106 0.905405
126 7D3 0.584416 0.878378
127 A5A 0.583333 0.804878
128 TSB 0.581395 0.795181
129 AMP DBH 0.580645 0.891892
130 TYR AMP 0.580645 0.868421
131 2A5 0.580247 0.891892
132 DQV 0.578947 0.930556
133 DSH 0.578947 0.74359
134 GTA 0.578947 0.860759
135 TAD 0.578947 0.858974
136 6IA 0.578313 0.858974
137 SSA 0.576471 0.776471
138 AMZ 0.575342 0.888889
139 C2R 0.575342 0.876712
140 PGS 0.575 0.857143
141 7D4 0.575 0.878378
142 ZAS 0.573333 0.786667
143 ATR 0.573171 0.942857
144 LAQ 0.572917 0.8375
145 AAM 0.571429 1
146 J7C 0.571429 0.789474
147 A3N 0.571429 0.783784
148 PPS 0.571429 0.848101
149 AIR 0.571429 0.927536
150 52H 0.569767 0.776471
151 54H 0.569767 0.785714
152 VMS 0.569767 0.785714
153 AR6 AR6 0.568421 0.916667
154 ARG AMP 0.568421 0.82716
155 7MD 0.568421 0.8375
156 YLP 0.56701 0.817073
157 48N 0.56701 0.87013
158 OVE 0.565789 0.90411
159 UPA 0.565657 0.881579
160 2SA 0.564706 0.905405
161 S4M 0.564103 0.682353
162 5CA 0.563218 0.776471
163 53H 0.563218 0.776471
164 8X1 0.563218 0.75
165 UP5 0.561224 0.893333
166 NAI 0.561224 0.881579
167 6V0 0.561224 0.87013
168 NAX 0.561224 0.848101
169 4UW 0.561224 0.858974
170 DND 0.561224 0.905405
171 TXD 0.561224 0.881579
172 NXX 0.561224 0.905405
173 NIA 0.56 0.820513
174 D5M 0.558442 0.902778
175 DA 0.558442 0.902778
176 MAO 0.556962 0.777778
177 AHZ 0.556701 0.814815
178 OMR 0.555556 0.82716
179 ITT 0.555556 0.915493
180 TYM 0.555556 0.905405
181 TXE 0.555556 0.881579
182 5AD 0.552239 0.768116
183 A2R 0.551724 0.957747
184 LPA AMP 0.55102 0.814815
185 DSZ 0.550562 0.776471
186 NSS 0.550562 0.776471
187 LSS 0.550562 0.758621
188 AP0 0.55 0.87013
189 YLC 0.55 0.8375
190 4TC 0.55 0.87013
191 YLB 0.55 0.817073
192 P5A 0.549451 0.741573
193 139 0.54902 0.848101
194 A4P 0.544554 0.819277
195 NVA LMS 0.544444 0.75
196 GJV 0.544304 0.769231
197 7D7 0.544118 0.763889
198 9K8 0.543478 0.711111
199 A7D 0.54321 0.797297
200 AF3 ADP 3PG 0.54 0.835443
201 6K6 0.539326 0.957143
202 IOT 0.539216 0.829268
203 A3G 0.538462 0.797297
204 LEU LMS 0.538462 0.75
205 A5D 0.535714 0.808219
206 7MC 0.534653 0.817073
207 T5A 0.533981 0.817073
208 ADJ 0.533981 0.82716
209 YLA 0.533981 0.817073
210 GSU 0.532609 0.776471
211 KAA 0.532609 0.75
212 7RA 0.531646 0.985507
213 SFG 0.53012 0.77027
214 SAH 0.529412 0.763158
215 HFD 0.529412 0.918919
216 AYB 0.528846 0.807229
217 CNA 0.528846 0.905405
218 N6P 0.527473 0.942029
219 8BR 0.525 0.931507
220 F2R 0.52381 0.839506
221 80F 0.523364 0.817073
222 Y3J 0.521127 0.746479
223 YSA 0.520833 0.776471
224 7RP 0.518987 0.955882
225 BTX 0.518868 0.839506
226 NAD 0.518868 0.930556
227 COD 0.518868 0.788235
228 G A A A 0.518868 0.87013
229 MHZ 0.518072 0.714286
230 SA8 0.517647 0.725
231 6AD 0.517241 0.883117
232 DZD 0.514019 0.858974
233 BT5 0.514019 0.829268
234 RMB 0.5125 0.898551
235 SAI 0.511628 0.753247
236 AV2 0.511364 0.890411
237 8PZ 0.510417 0.776471
238 A3D 0.509259 0.917808
239 A3S 0.506024 0.808219
240 3AT 0.505747 0.943662
241 SAM 0.505747 0.707317
242 SMM 0.505618 0.702381
243 NA7 0.505376 0.931507
244 4TA 0.504673 0.804878
245 AMP NAD 0.504673 0.90411
246 EEM 0.5 0.707317
247 G 0.5 0.905405
248 NEC 0.5 0.743243
249 5GP 0.5 0.905405
250 AAT 0.5 0.725
251 YLY 0.495495 0.807229
252 M24 0.495495 0.848101
253 7C5 0.494949 0.815789
254 DAT 0.494118 0.878378
255 A3T 0.494118 0.819444
256 P2P 0.493827 0.928571
257 FAI 0.493827 0.888889
258 1RB 0.493671 0.911765
259 NAE 0.491071 0.893333
260 U A 0.490909 0.906667
261 NAJ PZO 0.490909 0.846154
262 A G 0.490741 0.881579
263 TM1 0.489583 0.771084
264 A A A 0.489362 0.90411
265 A6D 0.489362 0.740741
266 PO4 PO4 A A A A PO4 0.489362 0.901408
267 S7M 0.488889 0.707317
268 DTP 0.488636 0.878378
269 RBZ 0.4875 0.873239
270 101 0.4875 0.902778
271 EAD 0.486957 0.848101
272 NAQ 0.486726 0.87013
273 U A G G 0.486239 0.881579
274 4YB 0.485149 0.758621
275 NDE 0.483051 0.931507
276 ZID 0.482456 0.917808
277 N0B 0.482456 0.817073
278 WSA 0.480769 0.785714
279 RGT 0.479592 0.931507
280 ARU 0.478723 0.835443
281 GGZ 0.478261 0.8
282 JLN 0.47561 0.863014
283 ANZ 0.475248 0.820513
284 QQY 0.475 0.837838
285 ACK 0.475 0.885714
286 NAJ PYZ 0.473684 0.804878
287 S8M 0.473118 0.779221
288 GEK 0.473118 0.734177
289 AVV 0.473118 0.87013
290 3AD 0.472973 0.828571
291 A U 0.471698 0.868421
292 P1H 0.470588 0.82716
293 0UM 0.468085 0.716049
294 RVP 0.467532 0.847222
295 649 0.466667 0.741573
296 Z5A 0.465517 0.776471
297 PMO 0.464286 0.873239
298 SXZ 0.463918 0.707317
299 62X 0.463158 0.682353
300 QQX 0.4625 0.826667
301 8Q2 0.462264 0.75
302 2VA 0.45977 0.797297
303 IMP 0.458824 0.90411
304 K15 0.458333 0.698795
305 CC5 0.458333 0.84058
306 AS 0.457831 0.855263
307 DDS 0.455556 0.851351
308 V1N 0.455446 0.943662
309 NJP 0.454545 0.918919
310 7DD 0.453488 0.957143
311 93A 0.453488 0.804878
312 G7M 0.453488 0.87013
313 3L1 0.453333 0.77027
314 3D1 0.453333 0.77027
315 EO7 0.452381 0.785714
316 NDC 0.45082 0.87013
317 FB0 0.45082 0.781609
318 0WD 0.45045 0.894737
319 NVA 2AD 0.449438 0.75641
320 26A 0.447368 0.76
321 2FA 0.447368 0.810811
322 2BA 0.447059 0.914286
323 CMP 0.447059 0.927536
324 D3Y 0.446809 0.786667
325 KB1 0.444444 0.716049
326 APU 0.444444 0.893333
327 VRT 0.444444 0.766234
328 SO8 0.444444 0.786667
329 FDA 0.443548 0.809524
330 PUA 0.443478 0.858974
331 ODP 0.441441 0.883117
332 6FA 0.44 0.817073
333 103 0.439024 0.861111
334 RP1 0.439024 0.864865
335 SP1 0.439024 0.864865
336 3NZ 0.438776 0.779221
337 A C A C 0.438596 0.846154
338 7DT 0.438202 0.957143
339 NDP 0.436364 0.894737
340 NPW 0.436364 0.860759
341 MTP 0.434211 0.727273
342 FAS 0.433071 0.82716
343 SFD 0.433071 0.712766
344 FAD 0.433071 0.82716
345 IRN 0.432432 0.867647
346 ZZB 0.432432 0.792683
347 TXP 0.432432 0.894737
348 NZQ 0.432432 0.883117
349 62F 0.430769 0.8375
350 FNK 0.430769 0.781609
351 128 0.429907 0.752941
352 1DA 0.428571 0.842857
353 6MD 0.428571 0.805556
354 PAX 0.428571 0.82716
355 SLU 0.426087 0.767442
356 XNP 0.424779 0.848101
357 12D 0.424528 0.761905
358 5F1 0.423077 0.72973
359 ETB 0.422414 0.809524
360 DCA 0.422414 0.8
361 F0P 0.422018 0.725
362 WMP 0.421053 0.864865
363 GUO 0.421053 0.864865
364 FAY 0.416667 0.8375
365 38Y 0.415929 0.804878
366 5J9 0.415842 0.728395
367 COA 0.415254 0.8
368 0T1 0.415254 0.8
369 KH3 0.415094 0.690476
370 U A C C 0.413793 0.857143
371 N01 0.413793 0.90411
372 FMP 0.413793 0.871429
373 RFL 0.413534 0.797619
374 NMN AMP PO4 0.412281 0.868421
375 GP2 0.408602 0.858974
376 GDP 0.408602 0.893333
377 NAP 0.408333 0.944444
378 NOC 0.407895 0.760563
379 2ER 0.405941 0.831169
380 1PR 0.405941 0.820513
381 P5F 0.405797 0.8
382 CAO 0.404959 0.772727
383 TAP 0.404959 0.906667
384 30N 0.404959 0.731183
385 COS 0.404959 0.781609
386 AMX 0.404959 0.809524
387 XMP 0.402299 0.891892
388 G2P 0.402062 0.858974
389 APC G U 0.401709 0.833333
390 U A A U 0.401639 0.906667
391 CMX 0.401639 0.8
392 NA0 0.401639 0.931507
393 SCO 0.401639 0.8
394 9JJ 0.40146 0.8375
395 F2N 0.4 0.790698
Ligand no: 2; Ligand: JB6; Similar ligands found: 246
No: Ligand ECFP6 Tc MDL keys Tc
1 JB6 1 1
2 TAT 0.614583 0.922078
3 T99 0.614583 0.922078
4 A 0.613636 0.881579
5 AMP 0.613636 0.881579
6 AT4 0.602151 0.922078
7 ABM 0.593407 0.858974
8 A2D 0.593407 0.907895
9 AN2 0.585106 0.871795
10 BA3 0.580645 0.907895
11 AP2 0.580645 0.873418
12 A12 0.580645 0.873418
13 M33 0.578947 0.871795
14 ADP 0.574468 0.883117
15 AP5 0.574468 0.907895
16 B4P 0.574468 0.907895
17 ACP 0.572917 0.884615
18 SRA 0.571429 0.909091
19 AR6 0.56701 0.883117
20 APR 0.56701 0.883117
21 PRX 0.56701 0.884615
22 AU1 0.5625 0.860759
23 CA0 0.5625 0.860759
24 ADX 0.5625 0.843373
25 RBY 0.561224 0.873418
26 ADV 0.561224 0.873418
27 ATP 0.556701 0.883117
28 HEJ 0.556701 0.883117
29 50T 0.556701 0.848101
30 AQP 0.55102 0.883117
31 APC 0.55102 0.873418
32 5FA 0.55102 0.883117
33 ANP 0.55 0.860759
34 SAP 0.545455 0.910256
35 AGS 0.545455 0.910256
36 ADP PO3 0.545455 0.881579
37 AD9 0.545455 0.860759
38 5AL 0.544554 0.871795
39 4AD 0.542857 0.8625
40 ATF 0.539216 0.85
41 ALF ADP 0.539216 0.817073
42 ADP ALF 0.539216 0.817073
43 ACQ 0.534653 0.884615
44 GAP 0.534653 0.8375
45 SRP 0.533981 0.873418
46 8QN 0.533333 0.871795
47 PAJ 0.528302 0.809524
48 LMS 0.526882 0.821429
49 A22 0.52381 0.896104
50 DAL AMP 0.52381 0.848101
51 FYA 0.522936 0.921053
52 TXA 0.522936 0.85
53 SON 0.520408 0.873418
54 6YZ 0.519231 0.884615
55 ADP VO4 0.519231 0.871795
56 VO4 ADP 0.519231 0.871795
57 9ZD 0.518868 0.829268
58 9ZA 0.518868 0.829268
59 25A 0.518868 0.907895
60 5SV 0.518868 0.841463
61 OAD 0.518519 0.860759
62 9X8 0.518519 0.886076
63 AMO 0.514019 0.873418
64 LAD 0.513761 0.853659
65 MAP 0.509434 0.839506
66 AHX 0.509259 0.841463
67 PTJ 0.509091 0.819277
68 6RE 0.505263 0.73494
69 OOB 0.504673 0.896104
70 7MD 0.504348 0.855422
71 A A 0.5 0.883117
72 A1R 0.5 0.875
73 AOC 0.5 0.769231
74 PR8 0.5 0.865854
75 A3R 0.5 0.875
76 ADQ 0.5 0.884615
77 5N5 0.5 0.74359
78 ME8 0.495495 0.855422
79 3OD 0.495495 0.860759
80 BIS 0.495495 0.851852
81 NB8 0.495495 0.841463
82 00A 0.495413 0.851852
83 DLL 0.495413 0.896104
84 5AS 0.494949 0.795455
85 J7C 0.494845 0.743902
86 EP4 0.494505 0.707317
87 A4D 0.494382 0.766234
88 XYA 0.494253 0.766234
89 RAB 0.494253 0.766234
90 ADN 0.494253 0.766234
91 AFH 0.491379 0.853659
92 XAH 0.491228 0.833333
93 25L 0.491071 0.896104
94 ADP BMA 0.490909 0.860759
95 3UK 0.490909 0.884615
96 AMP DBH 0.486957 0.8375
97 9SN 0.486726 0.841463
98 WAQ 0.486486 0.898734
99 B5V 0.486486 0.873418
100 AF3 ADP 3PG 0.483333 0.809524
101 B5Y 0.482456 0.8625
102 FA5 0.482456 0.897436
103 YAP 0.482456 0.886076
104 1ZZ 0.482143 0.833333
105 TSB 0.481481 0.793103
106 48N 0.478992 0.841463
107 YLP 0.478992 0.835294
108 GA7 0.478632 0.873418
109 MYR AMP 0.477876 0.811765
110 5CD 0.477778 0.753247
111 AYB 0.475806 0.825581
112 GJV 0.474747 0.72619
113 TYR AMP 0.474138 0.8625
114 52H 0.472222 0.775281
115 LAQ 0.470588 0.901235
116 G3A 0.470085 0.841463
117 ATP A A A 0.469565 0.894737
118 B5M 0.469565 0.8625
119 5CA 0.46789 0.795455
120 A5A 0.46729 0.802326
121 YLC 0.467213 0.833333
122 UPA 0.467213 0.851852
123 AP0 0.467213 0.841463
124 YLB 0.467213 0.835294
125 G5A 0.466667 0.795455
126 LPA AMP 0.466667 0.878049
127 4UU 0.466102 0.8625
128 AR6 AR6 0.466102 0.883117
129 G5P 0.466102 0.841463
130 ARG AMP 0.466102 0.802326
131 SSA 0.462963 0.795455
132 4UW 0.46281 0.831325
133 4UV 0.461538 0.8625
134 IOT 0.459677 0.825581
135 OMR 0.459016 0.823529
136 VMS 0.458716 0.784091
137 54H 0.458716 0.784091
138 AHZ 0.458333 0.833333
139 3DH 0.458333 0.746835
140 M2T 0.457447 0.710843
141 DTA 0.457447 0.805195
142 ADJ 0.456 0.845238
143 YLA 0.456 0.835294
144 A2P 0.455446 0.868421
145 A3P 0.455446 0.881579
146 MAO 0.455446 0.755814
147 NVA LMS 0.455357 0.788889
148 7MC 0.455285 0.835294
149 53H 0.454545 0.775281
150 MTA 0.452632 0.746835
151 UP5 0.45082 0.8625
152 TXD 0.45082 0.875
153 NAX 0.45082 0.865854
154 NAI 0.45082 0.851852
155 6V0 0.45082 0.841463
156 A3N 0.45 0.716049
157 TAD 0.45 0.876543
158 GTA 0.45 0.811765
159 DQV 0.45 0.896104
160 7D5 0.447917 0.8
161 KAA 0.447368 0.788889
162 TXE 0.447154 0.875
163 TYM 0.447154 0.897436
164 DSZ 0.446429 0.795455
165 NSS 0.446429 0.795455
166 LSS 0.446429 0.777778
167 COD 0.445312 0.827586
168 BTX 0.445312 0.879518
169 OVE 0.444444 0.871795
170 8PZ 0.444444 0.816092
171 4TC 0.443548 0.864198
172 9K8 0.443478 0.75
173 8X1 0.441441 0.788889
174 YLY 0.439394 0.825581
175 DND 0.439024 0.873418
176 NXX 0.439024 0.873418
177 3AM 0.438776 0.844156
178 LEU LMS 0.438596 0.769231
179 5X8 0.438095 0.759494
180 IMO 0.435644 0.844156
181 V3L 0.435185 0.883117
182 P5A 0.434783 0.8
183 GSU 0.434783 0.816092
184 ZAS 0.434343 0.719512
185 2A5 0.433962 0.884615
186 A7D 0.432692 0.794872
187 A2R 0.432432 0.871795
188 S4M 0.431373 0.704545
189 BT5 0.430769 0.869048
190 SA8 0.429907 0.705882
191 PAP 0.429907 0.87013
192 ATR 0.429907 0.857143
193 2AM 0.428571 0.833333
194 YSA 0.428571 0.816092
195 A4P 0.428571 0.775281
196 F2R 0.426357 0.813953
197 DSH 0.425743 0.765432
198 SFG 0.424528 0.746835
199 SMM 0.423423 0.704545
200 S7M 0.423423 0.709302
201 G A A A 0.423077 0.819277
202 AMP NAD 0.423077 0.871795
203 SAM 0.422018 0.709302
204 139 0.421875 0.843373
205 T5A 0.421875 0.835294
206 Y3J 0.419355 0.679487
207 N0B 0.419118 0.857143
208 CNA 0.418605 0.873418
209 PPS 0.418182 0.821429
210 M24 0.41791 0.821429
211 7D3 0.417476 0.802469
212 62X 0.417391 0.685393
213 A3D 0.416667 0.884615
214 80F 0.416667 0.857143
215 FB0 0.415493 0.78022
216 7D4 0.415094 0.802469
217 MHZ 0.415094 0.715909
218 2SA 0.414414 0.85
219 U A 0.413534 0.851852
220 71V 0.413462 0.851852
221 SAH 0.412844 0.7625
222 SAI 0.412844 0.731707
223 GEK 0.412281 0.756098
224 NAD 0.412214 0.896104
225 A G 0.412214 0.829268
226 4TA 0.412214 0.823529
227 NEC 0.411765 0.679012
228 A3T 0.411215 0.746835
229 8Q2 0.409449 0.788889
230 DZD 0.409091 0.876543
231 U A G G 0.409091 0.829268
232 5AD 0.406593 0.697368
233 EEM 0.405405 0.689655
234 6AD 0.405405 0.853659
235 NAE 0.404412 0.8625
236 A5D 0.40367 0.805195
237 KB1 0.403361 0.717647
238 NAJ PZO 0.402985 0.819277
239 EAD 0.402878 0.821429
240 ITT 0.401869 0.833333
241 PO4 PO4 A A A A PO4 0.401709 0.868421
242 WSA 0.401575 0.825581
243 NAQ 0.40146 0.841463
244 NDE 0.401408 0.873418
245 HFD 0.4 0.839506
246 FNK 0.4 0.78022
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5WA9; Ligand: 9ZD; Similar sites found with APoc: 72
This union binding pocket(no: 1) in the query (biounit: 5wa9.bio1) has 45 residues
No: Leader PDB Ligand Sequence Similarity
1 4JGP PYR None
2 1S68 AMP None
3 3LQV ADE None
4 1DCP HBI None
5 5XG5 A2G None
6 4LWU 20U None
7 2ZQO NGA None
8 1OFZ FUC None
9 2AGC DAO None
10 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU None
11 4CSD MFU 2.32558
12 5MUA GAL 2.32558
13 4CS9 AMP 3.10078
14 3OCP CMP 3.10078
15 5IM3 DTP 3.10078
16 1WRA PC 3.10078
17 6F7X MFU 3.33333
18 2BMB PMM 3.87597
19 5AVF TAU 4.65116
20 4LH7 1X8 4.65116
21 3PTG 932 4.65116
22 5CDH TLA 4.65116
23 1NBU PH2 5.04202
24 2QL9 CIT 5.15464
25 2XOC ADP 5.42636
26 1SQL GUN 5.42636
27 6F9G PUT 5.42636
28 1U6R IOM 5.42636
29 3DLS ADP 5.42636
30 5BV3 M7G 6.20155
31 4FGC PQ0 6.20155
32 5TKL G3H 6.20155
33 5F90 GLA GAL 6.20155
34 3KLL MAL 6.20155
35 5ME4 HP4 6.20155
36 3VSV XYS 6.20155
37 5F90 GLA GAL BGC 5VQ 6.20155
38 2PNC CLU 6.20155
39 1VRP IOM 6.20155
40 3ZW2 NAG GAL FUC 6.89655
41 3ZW0 FUC 6.89655
42 3ZW2 GLA NAG GAL FUC 6.89655
43 4IPN 1FT 6.97674
44 1SZ0 M6P 6.97674
45 4NFE BEN 7.75194
46 4AVB CMP 7.75194
47 1LCK GLU GLY GLN PTR GLN PRO GLN PRO ALA 7.75194
48 6EOM ALA LYS 7.75194
49 3ANY 2A3 9.30233
50 5OKT 9XK 9.30233
51 3BP1 GUN 10.0775
52 4BTV RB3 10.0775
53 5COU ATP 10.0775
54 2AF6 FAD 10.8527
55 6GR0 F8W 10.8527
56 1OIJ AKG 11.6279
57 1YQC GLV 12.4031
58 5KK4 44E 12.5
59 4CQK PIO 12.766
60 4YMJ 4EJ 13.1783
61 3FSY SCA 14.4578
62 6E8I PTR 15.5039
63 4PZ6 GMP 15.5039
64 1M0W ANP 15.5039
65 5HVJ ANP 17.0543
66 3X01 AMP 26.3566
67 2Q4H AMP 27.1318
68 5FIT AP2 27.907
69 3TY5 ADP 32.5581
70 3TY5 ATP 32.5581
71 4XBA GMP 33.3333
72 4XBA 5GP 33.3333
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