Receptor
PDB id Resolution Class Description Source Keywords
3TSQ 2.4 Å EC: 2.1.3.- CRYSTAL STRUCTURE OF E. COLI HYPF WITH ATP AND CARBAMOYL PHO ESCHERICHIA COLI ZN FINGER NUCLEOTIDE BINDING HYDROGENASE MATURATION FACTORTRANSFERASE
Ref.: STRUCTURE OF HYDROGENASE MATURATION PROTEIN HYPF WI REACTION INTERMEDIATES SHOWS TWO ACTIVE SITES. STRUCTURE V. 19 1773 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA0 A:748;
Valid;
none;
submit data
390.246 C11 H15 N6 O8 P c1nc(...
MG A:749;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
ZN A:1;
A:2;
A:3;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3TTC 1.86 Å EC: 2.1.3.- CRYSTAL STRUCTURE OF E. COLI HYPF WITH ADP AND CARBAMOYL PHO ESCHERICHIA COLI ZN FINGER NUCLEOTIDE BINDING HYDROGENASE MATURATION FACTORTRANSFERASE
Ref.: STRUCTURE OF HYDROGENASE MATURATION PROTEIN HYPF WI REACTION INTERMEDIATES SHOWS TWO ACTIVE SITES. STRUCTURE V. 19 1773 2011
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3TSQ - CA0 C11 H15 N6 O8 P c1nc(c2c(n....
2 3TSU - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
3 3TTF - AMP C10 H14 N5 O7 P c1nc(c2c(n....
4 3TTC Kd ~ 4 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3TSQ - CA0 C11 H15 N6 O8 P c1nc(c2c(n....
2 3TSU - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
3 3TTF - AMP C10 H14 N5 O7 P c1nc(c2c(n....
4 3TTC Kd ~ 4 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3TSQ - CA0 C11 H15 N6 O8 P c1nc(c2c(n....
2 3TSU - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
3 3TTF - AMP C10 H14 N5 O7 P c1nc(c2c(n....
4 3TTC Kd ~ 4 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CA0; Similar ligands found: 443
No: Ligand ECFP6 Tc MDL keys Tc
1 CA0 1 1
2 KG4 0.849315 0.972603
3 A2D 0.816901 0.945205
4 5AL 0.794872 0.958904
5 8LE 0.794872 0.921053
6 BA3 0.794521 0.945205
7 ADP 0.783784 0.945205
8 AP5 0.783784 0.945205
9 B4P 0.783784 0.945205
10 8LH 0.775 0.933333
11 SRP 0.775 0.933333
12 A 0.774648 0.917808
13 AMP 0.774648 0.917808
14 AN2 0.773333 0.932432
15 AT4 0.773333 0.907895
16 ADX 0.763158 0.851852
17 M33 0.763158 0.932432
18 8LQ 0.756098 0.933333
19 QA7 0.756098 0.921053
20 ATP 0.753247 0.945205
21 ACP 0.753247 0.92
22 50T 0.753247 0.906667
23 HEJ 0.753247 0.945205
24 OOB 0.746988 0.958904
25 8QN 0.746988 0.958904
26 APR 0.74359 0.972222
27 5FA 0.74359 0.945205
28 AR6 0.74359 0.972222
29 PRX 0.74359 0.87013
30 AQP 0.74359 0.945205
31 ABM 0.743243 0.893333
32 45A 0.743243 0.893333
33 AMP MG 0.739726 0.90411
34 4AD 0.738095 0.946667
35 PAJ 0.738095 0.910256
36 AMO 0.738095 0.959459
37 AGS 0.734177 0.896104
38 AD9 0.734177 0.92
39 LAD 0.732558 0.886076
40 DLL 0.729412 0.958904
41 00A 0.729412 0.909091
42 AP2 0.723684 0.907895
43 A12 0.723684 0.907895
44 3UK 0.72093 0.945946
45 SRA 0.716216 0.87013
46 ANP 0.716049 0.92
47 ACQ 0.716049 0.92
48 B5V 0.712644 0.933333
49 WAQ 0.712644 0.909091
50 PR8 0.712644 0.875
51 TXA 0.704545 0.986301
52 1ZZ 0.704545 0.864198
53 PTJ 0.704545 0.897436
54 ME8 0.704545 0.864198
55 NB8 0.704545 0.922078
56 ATF 0.698795 0.907895
57 AU1 0.696203 0.92
58 GAP 0.695122 0.92
59 6YZ 0.690476 0.92
60 AHX 0.689655 0.897436
61 9SN 0.688889 0.897436
62 V2G 0.686747 0.897436
63 ADP BEF 0.683544 0.917808
64 SON 0.683544 0.933333
65 ADP MG 0.683544 0.917808
66 HQG 0.682353 0.958904
67 OAD 0.681818 0.972603
68 B5M 0.681319 0.921053
69 B5Y 0.681319 0.921053
70 FA5 0.681319 0.933333
71 APC 0.679012 0.907895
72 T99 0.674699 0.907895
73 TAT 0.674699 0.907895
74 A22 0.674419 0.932432
75 ADV 0.670732 0.933333
76 RBY 0.670732 0.933333
77 5SV 0.666667 0.82716
78 25A 0.666667 0.918919
79 OZV 0.666667 0.945205
80 4UV 0.666667 0.921053
81 3OD 0.666667 0.972603
82 9X8 0.662921 0.921053
83 A3R 0.659091 0.884615
84 A1R 0.659091 0.884615
85 ADQ 0.659091 0.945946
86 XAH 0.655914 0.841463
87 DAL AMP 0.655172 0.932432
88 4UU 0.652632 0.921053
89 JNT 0.651685 0.92
90 ADP PO3 0.650602 0.917808
91 APC MG 0.650602 0.893333
92 ATP MG 0.650602 0.917808
93 YLP 0.649485 0.843373
94 9ZA 0.647727 0.909091
95 9ZD 0.647727 0.909091
96 BEF ADP 0.642857 0.893333
97 LAQ 0.639175 0.864198
98 LMS 0.636364 0.807229
99 FYA 0.630435 0.881579
100 BIS 0.630435 0.884615
101 YLC 0.63 0.864198
102 YLB 0.63 0.843373
103 4UW 0.626263 0.886076
104 25L 0.623656 0.932432
105 ANP MG 0.62069 0.906667
106 ALF ADP 0.62069 0.848101
107 VO4 ADP 0.62069 0.894737
108 TYM 0.62 0.933333
109 MAP 0.617977 0.896104
110 IOT 0.617647 0.833333
111 DQV 0.612245 0.958904
112 YLA 0.61165 0.865854
113 KMQ 0.610526 0.933333
114 G3A 0.608247 0.897436
115 MYR AMP 0.606383 0.841463
116 AYB 0.605769 0.855422
117 ADN 0.605634 0.821918
118 RAB 0.605634 0.821918
119 XYA 0.605634 0.821918
120 5CD 0.60274 0.783784
121 G5P 0.602041 0.897436
122 AOC 0.6 0.8
123 48N 0.6 0.922078
124 DND 0.594059 0.959459
125 6V0 0.594059 0.897436
126 NAX 0.594059 0.875
127 TXD 0.594059 0.909091
128 NAI 0.594059 0.909091
129 5AS 0.590361 0.761364
130 5N5 0.589041 0.797297
131 OMR 0.588235 0.876543
132 TXE 0.588235 0.909091
133 G5A 0.586207 0.781609
134 GA7 0.585859 0.883117
135 AFH 0.585859 0.886076
136 L3W 0.582524 0.933333
137 A4D 0.581081 0.797297
138 GTA 0.58 0.864198
139 ADP BMA 0.574468 0.92
140 BT5 0.574074 0.833333
141 DTA 0.571429 0.766234
142 F2R 0.570093 0.865854
143 ARG AMP 0.57 0.831325
144 YLY 0.567568 0.833333
145 A5A 0.566667 0.809524
146 TSB 0.565217 0.821429
147 TAD 0.564356 0.886076
148 2A5 0.563218 0.87013
149 UP5 0.563107 0.921053
150 JB6 0.5625 0.860759
151 CNA 0.560748 0.933333
152 SSA 0.56044 0.802326
153 A3P 0.559524 0.917808
154 EP4 0.558442 0.734177
155 7D5 0.556962 0.831169
156 ATR 0.556818 0.917808
157 PAP 0.556818 0.931507
158 7MD 0.554455 0.8875
159 52H 0.554348 0.781609
160 VMS 0.554348 0.790698
161 54H 0.554348 0.790698
162 M24 0.553571 0.875
163 LPA AMP 0.553398 0.841463
164 N0B 0.552632 0.865854
165 UPA 0.552381 0.909091
166 4TC 0.552381 0.897436
167 AP0 0.552381 0.873418
168 H1Q 0.551724 0.88
169 T5A 0.551402 0.843373
170 M2T 0.551282 0.716049
171 NAD 0.550459 0.932432
172 COD 0.550459 0.813953
173 3DH 0.55 0.753247
174 6RE 0.548781 0.719512
175 D4F 0.548673 0.864198
176 8X1 0.548387 0.755556
177 5CA 0.548387 0.802326
178 53H 0.548387 0.781609
179 7D3 0.547619 0.857143
180 A4P 0.54717 0.823529
181 ATP A 0.545455 0.905405
182 ATP A A A 0.545455 0.905405
183 MTA 0.544304 0.753247
184 AHZ 0.543689 0.841463
185 3AM 0.54321 0.878378
186 ALF ADP 3PG 0.542857 0.8625
187 A2P 0.541176 0.90411
188 A3D 0.540541 0.92
189 80F 0.540541 0.865854
190 ITT 0.54023 0.891892
191 7D4 0.54023 0.857143
192 NWW 0.539474 0.763889
193 6AD 0.538462 0.8625
194 PPS 0.538462 0.829268
195 A2R 0.537634 0.958904
196 ADJ 0.537037 0.853659
197 139 0.537037 0.875
198 NSS 0.536842 0.802326
199 DSZ 0.536842 0.823529
200 LSS 0.536842 0.764045
201 P5A 0.536082 0.747253
202 GSU 0.536082 0.802326
203 KAA 0.536082 0.755556
204 J7C 0.535714 0.728395
205 AMP DBH 0.534653 0.894737
206 5X8 0.534091 0.789474
207 JSQ 0.533333 0.896104
208 HFD 0.533333 0.896104
209 NVA LMS 0.53125 0.755556
210 9K8 0.530612 0.736264
211 AF3 ADP 3PG 0.528302 0.8625
212 LEU LMS 0.525773 0.752809
213 YSA 0.524752 0.781609
214 AR6 AR6 0.524272 0.918919
215 NAD IBO 0.523364 0.918919
216 7MC 0.523364 0.865854
217 NAD TDB 0.523364 0.918919
218 MAO 0.523256 0.741176
219 BTX 0.522523 0.821429
220 SA8 0.522222 0.731707
221 NAE 0.521739 0.896104
222 ZAS 0.518072 0.746835
223 DZD 0.517857 0.886076
224 A3N 0.517647 0.766234
225 IMO 0.517647 0.878378
226 NAQ 0.517241 0.873418
227 SFG 0.516854 0.776316
228 O02 0.516484 0.873418
229 ZID 0.512821 0.92
230 2AM 0.512195 0.891892
231 6MZ 0.511628 0.88
232 S4M 0.511628 0.651685
233 GJV 0.511628 0.710843
234 V3L 0.51087 0.945205
235 B1U 0.509804 0.73913
236 AMP NAD 0.508929 0.932432
237 DSH 0.505882 0.707317
238 A3G 0.505882 0.802632
239 J4G 0.50505 0.921053
240 EAD 0.504202 0.875
241 8PZ 0.5 0.802326
242 CUU 0.5 0.918919
243 SAH 0.5 0.769231
244 ARU 0.5 0.817073
245 SAI 0.5 0.759494
246 NAJ PZO 0.495652 0.85
247 NA7 0.494949 0.907895
248 QXP 0.494845 0.767442
249 AVV 0.494845 0.873418
250 SMM 0.494737 0.709302
251 SAM 0.494624 0.714286
252 3AT 0.494624 0.918919
253 OVE 0.494118 0.857143
254 5AD 0.493333 0.726027
255 FB0 0.491935 0.786517
256 NO7 0.489583 0.883117
257 EEM 0.489362 0.714286
258 A5D 0.48913 0.766234
259 MHZ 0.488889 0.681818
260 NEC 0.488372 0.75
261 P1H 0.487805 0.853659
262 NDE 0.487805 0.907895
263 38V 0.487395 0.864198
264 7C5 0.485714 0.820513
265 K3K 0.485437 0.782051
266 AV2 0.484211 0.868421
267 2SA 0.484211 0.933333
268 DAT 0.483516 0.857143
269 AMZ 0.481928 0.891892
270 C2R 0.481928 0.905405
271 KOY 0.481481 0.828947
272 QXG 0.48 0.758621
273 NDC 0.48 0.873418
274 S7M 0.479167 0.714286
275 V47 0.479167 0.810811
276 NAJ PYZ 0.478992 0.809524
277 DTP 0.478723 0.857143
278 A7D 0.477778 0.75641
279 A3S 0.477778 0.813333
280 4YB 0.476636 0.784091
281 NWQ 0.47619 0.743243
282 K3E 0.47619 0.772152
283 NJP 0.473684 0.921053
284 AAT 0.473684 0.690476
285 WSA 0.472727 0.790698
286 649 0.472727 0.747253
287 71V 0.47191 0.860759
288 N5O 0.471264 0.766234
289 62X 0.47 0.689655
290 0WD 0.469565 0.897436
291 4TA 0.469565 0.809524
292 GGZ 0.469388 0.804878
293 Y3J 0.468354 0.706667
294 6C6 0.468085 0.835443
295 7D7 0.467532 0.723684
296 A3T 0.467391 0.824324
297 LQJ 0.466667 0.893333
298 K15 0.465347 0.705882
299 GEK 0.464646 0.7625
300 6IA 0.463158 0.795181
301 ODP 0.46087 0.886076
302 R2V 0.460784 0.767442
303 N5A 0.460674 0.74026
304 0UM 0.46 0.722892
305 PGS 0.456522 0.8375
306 SXZ 0.456311 0.73494
307 NDP 0.45614 0.897436
308 NPW 0.45614 0.864198
309 8Q2 0.455357 0.775281
310 DA 0.454545 0.831169
311 D5M 0.454545 0.831169
312 KY2 0.454545 0.694118
313 NIA 0.453488 0.780488
314 NZQ 0.452174 0.886076
315 TXP 0.452174 0.897436
316 KB1 0.451923 0.722892
317 A6D 0.45098 0.705882
318 PO4 PO4 A A A A PO4 0.45098 0.878378
319 FDA 0.449612 0.813953
320 FAI 0.449438 0.891892
321 AAM 0.449438 0.917808
322 FNK 0.447761 0.786517
323 6FA 0.446154 0.843373
324 7DD 0.445652 0.931507
325 KYB 0.445545 0.694118
326 O05 0.442308 0.802326
327 K2R 0.442308 0.881579
328 NVA 2AD 0.442105 0.7625
329 OZP 0.441441 0.753086
330 N6P 0.441176 0.864865
331 FAD 0.439394 0.853659
332 SFD 0.439394 0.736842
333 FAS 0.439394 0.853659
334 K2W 0.439252 0.722892
335 KYE 0.439252 0.717647
336 AIR 0.439024 0.851351
337 KXW 0.436364 0.731707
338 2VA 0.43617 0.802632
339 6K6 0.435644 0.88
340 Z5A 0.435484 0.781609
341 V1N 0.435185 0.918919
342 K38 0.433962 0.759494
343 DDS 0.43299 0.831169
344 NX8 0.43299 0.719512
345 XNP 0.432203 0.851852
346 7DT 0.431579 0.931507
347 RGT 0.429907 0.933333
348 Q34 0.429825 0.697674
349 F0P 0.429825 0.753086
350 ETB 0.429752 0.813953
351 DCA 0.429752 0.804598
352 9JJ 0.428571 0.864198
353 8BR 0.428571 0.858974
354 EO7 0.428571 0.770115
355 NAP 0.427419 0.92
356 K2H 0.427184 0.7375
357 101 0.426966 0.831169
358 3AD 0.426829 0.783784
359 62F 0.426471 0.841463
360 APU 0.426087 0.871795
361 K3H 0.425926 0.731707
362 D3Y 0.425743 0.792208
363 KY5 0.424528 0.707317
364 9BG 0.423729 0.873418
365 KH3 0.423423 0.697674
366 FAY 0.423358 0.864198
367 0T1 0.422764 0.804598
368 COA 0.422764 0.804598
369 VRT 0.42268 0.772152
370 GP3 0.42268 0.897436
371 SO8 0.42268 0.792208
372 P5F 0.422535 0.825581
373 7RP 0.422222 0.876712
374 NAD BBN 0.422222 0.843373
375 S8M 0.421569 0.740741
376 PLP AAD 0.421488 0.717391
377 SLU 0.421488 0.772727
378 NA0 0.420635 0.907895
379 RFL 0.42029 0.823529
380 Q2P 0.420168 0.697674
381 NHD 0.420168 0.906667
382 HZ2 0.419643 0.756098
383 KY8 0.419048 0.710843
384 3NZ 0.419048 0.78481
385 K2K 0.419048 0.719512
386 KL2 0.418605 0.792208
387 GDP 0.418367 0.896104
388 JLN 0.417582 0.891892
389 AS 0.417582 0.790123
390 7RA 0.417582 0.905405
391 Q2M 0.417391 0.714286
392 F2N 0.416667 0.795455
393 NWZ 0.416667 0.707317
394 NAD CJ3 0.416058 0.813953
395 U4Y 0.415929 0.7625
396 GCP 0.415842 0.873418
397 ACK 0.41573 0.837838
398 QQY 0.41573 0.794872
399 ANZ 0.414414 0.759036
400 GNH 0.414141 0.884615
401 NFD 0.413223 0.884615
402 30N 0.412698 0.736842
403 DG1 0.412698 0.897436
404 TAP 0.412698 0.860759
405 CAO 0.412698 0.777778
406 COS 0.412698 0.786517
407 AMX 0.412698 0.813953
408 1DG 0.412698 0.897436
409 CC5 0.4125 0.794521
410 128 0.412281 0.758621
411 HY8 0.412281 0.756098
412 TM1 0.411215 0.755814
413 G 0.410526 0.883117
414 5GP 0.410526 0.883117
415 N01 0.409836 0.906667
416 CMX 0.409449 0.825581
417 SCO 0.409449 0.825581
418 2BA 0.408602 0.890411
419 CMP 0.408602 0.876712
420 NMN AMP PO4 0.408333 0.871795
421 12D 0.40708 0.767442
422 Q2V 0.40678 0.722892
423 FAM 0.40625 0.786517
424 FCX 0.40625 0.797753
425 ACO 0.40625 0.777778
426 GMV 0.405941 0.873418
427 GTP 0.405941 0.896104
428 2FA 0.404762 0.792208
429 26A 0.404762 0.74359
430 QQX 0.404494 0.78481
431 CNV FAD 0.404255 0.775281
432 PUA 0.403226 0.8625
433 HAX 0.403101 0.786517
434 RMB 0.402174 0.824324
435 G1R 0.401961 0.909091
436 J7V 0.401575 0.835294
437 2MC 0.401515 0.752688
438 DZ4 0.4 0.835443
439 3KK 0.4 0.786517
440 SP1 0.4 0.820513
441 RP1 0.4 0.820513
442 EU9 0.4 0.707865
443 FYN 0.4 0.804598
Similar Ligands (3D)
Ligand no: 1; Ligand: CA0; Similar ligands found: 21
No: Ligand Similarity coefficient
1 TYD 0.9151
2 GDP MG 0.9093
3 UDP 0.9083
4 IMP 0.9035
5 FMP 0.8969
6 DGI 0.8931
7 M7G 0.8922
8 DGP 0.8892
9 IDP 0.8889
10 IRP 0.8879
11 8OP 0.8850
12 DG 0.8785
13 XMP 0.8749
14 IMU 0.8741
15 6MA 0.8723
16 8GD 0.8698
17 8GM 0.8657
18 6CG 0.8654
19 U5P 0.8614
20 PFU 0.8602
21 NCN 0.8562
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3TTC; Ligand: ADP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3ttc.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3TTC; Ligand: ADP; 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: 3ttc.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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