Receptor
PDB id Resolution Class Description Source Keywords
5H68 1.98 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF AN ENGAGED DIMER OF THE GEOBACILLUS STEAROTHERMOPHILUS SMC HEAD DOMAIN GEOBACILLUS STEAROTHERMOPHILUS 10 SMC PROTEIN DNA BINDING PROTEIN CELL CYCLE
Ref.: OVERALL SHAPES OF THE SMC-SCPAB COMPLEX ARE DETERMI BALANCE BETWEEN CONSTRAINT AND RELAXATION OF ITS ST PARTS STRUCTURE V. 25 603 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:702;
B:702;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
24.305 Mg [Mg+2...
AGS B:701;
A:701;
 Valid;
Valid;
 none;
none;
 submit data
523.247 C10 H16 N5 O12 P3 S c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5H68 1.98 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF AN ENGAGED DIMER OF THE GEOBACILLUS STEAROTHERMOPHILUS SMC HEAD DOMAIN GEOBACILLUS STEAROTHERMOPHILUS 10 SMC PROTEIN DNA BINDING PROTEIN CELL CYCLE
Ref.: OVERALL SHAPES OF THE SMC-SCPAB COMPLEX ARE DETERMI BALANCE BETWEEN CONSTRAINT AND RELAXATION OF ITS ST PARTS STRUCTURE V. 25 603 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5H68 - AGS C10 H16 N5 O12 P3 S 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 1068 families.
1 5H68 - AGS C10 H16 N5 O12 P3 S 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 922 families.
1 5H68 - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AGS; Similar ligands found: 407
No: Ligand ECFP6 Tc MDL keys Tc
1 AGS 1 1
2 SAP 1 1
3 BA3 0.887324 0.92
4 B4P 0.875 0.92
5 AP5 0.875 0.92
6 A2D 0.859155 0.92
7 ATP 0.84 0.945946
8 AQP 0.828947 0.945946
9 5FA 0.828947 0.945946
10 AN2 0.813333 0.933333
11 ADP 0.8 0.945946
12 APR 0.782051 0.92
13 AR6 0.782051 0.92
14 M33 0.779221 0.907895
15 AD9 0.772152 0.921053
16 ACP 0.769231 0.921053
17 SRA 0.756757 0.972973
18 A22 0.75 0.933333
19 50T 0.746835 0.907895
20 AMP 0.743243 0.918919
21 A 0.743243 0.918919
22 ADX 0.734177 0.9
23 CA0 0.734177 0.896104
24 ADQ 0.732558 0.896104
25 ACQ 0.731707 0.921053
26 ANP 0.731707 0.921053
27 25L 0.730337 0.933333
28 PRX 0.716049 0.848101
29 OAD 0.715909 0.896104
30 ATF 0.714286 0.909091
31 ABM 0.714286 0.87013
32 AMP MG 0.701299 0.846154
33 A12 0.696203 0.909091
34 AP2 0.696203 0.909091
35 A1R 0.693182 0.8625
36 TAT 0.690476 0.986486
37 5AL 0.682353 0.883117
38 25A 0.681818 0.92
39 3OD 0.681319 0.896104
40 APC 0.674699 0.909091
41 AU1 0.670732 0.921053
42 ADP MG 0.670732 0.858974
43 SRP 0.666667 0.860759
44 BEF ADP 0.662651 0.8375
45 ADP BEF 0.662651 0.8375
46 G3A 0.65625 0.875
47 4AD 0.655556 0.873418
48 AFH 0.649485 0.841463
49 G5P 0.649485 0.875
50 00A 0.648352 0.839506
51 ADV 0.647059 0.884615
52 ADP PO3 0.647059 0.893333
53 RBY 0.647059 0.884615
54 BIS 0.645161 0.886076
55 OOB 0.644444 0.883117
56 5SV 0.644444 0.807229
57 8QN 0.644444 0.883117
58 GTA 0.642857 0.843373
59 ATP MG 0.639535 0.858974
60 PAJ 0.637363 0.841463
61 AMO 0.637363 0.884615
62 ITT 0.630952 0.893333
63 AHX 0.630435 0.851852
64 DLL 0.630435 0.883117
65 VO4 ADP 0.629214 0.883117
66 ADP VO4 0.629214 0.883117
67 NB8 0.62766 0.851852
68 UP5 0.623762 0.873418
69 3UK 0.623656 0.871795
70 SON 0.619048 0.884615
71 ALF ADP 0.617977 0.82716
72 ADP ALF 0.617977 0.82716
73 OMR 0.617647 0.811765
74 LAD 0.617021 0.819277
75 WAQ 0.617021 0.839506
76 PR8 0.617021 0.809524
77 MAP 0.615385 0.897436
78 GAP 0.613636 0.848101
79 7D4 0.611765 0.858974
80 ANP MG 0.611111 0.85
81 FYA 0.610526 0.858974
82 1ZZ 0.610526 0.8
83 ME8 0.610526 0.821429
84 TXA 0.610526 0.884615
85 PTJ 0.610526 0.851852
86 ATR 0.609195 0.918919
87 PAP 0.609195 0.932432
88 NAX 0.607843 0.831325
89 6V0 0.607843 0.851852
90 NAI 0.607843 0.8625
91 ADP BMA 0.606383 0.871795
92 A4P 0.605769 0.804598
93 A2R 0.604396 0.933333
94 XYA 0.60274 0.8
95 ADN 0.60274 0.8
96 RAB 0.60274 0.8
97 48N 0.598039 0.851852
98 9SN 0.597938 0.829268
99 139 0.59434 0.831325
100 T5A 0.59434 0.802326
101 NXX 0.592233 0.884615
102 DND 0.592233 0.884615
103 TXD 0.592233 0.8625
104 YAP 0.591837 0.85
105 FA5 0.591837 0.860759
106 TXE 0.586538 0.8625
107 XAH 0.585859 0.8
108 A A 0.583333 0.894737
109 AP0 0.580952 0.851852
110 DAL AMP 0.580645 0.858974
111 4UV 0.58 0.85
112 2A5 0.579545 0.871795
113 AOC 0.578313 0.779221
114 COD 0.577982 0.795455
115 A3P 0.576471 0.918919
116 ATP A A A 0.575758 0.881579
117 CNA 0.574074 0.884615
118 LAQ 0.572816 0.865854
119 5AS 0.569767 0.804598
120 4UU 0.568627 0.85
121 YLP 0.567308 0.781609
122 UPA 0.566038 0.8625
123 4TC 0.566038 0.851852
124 YLB 0.566038 0.781609
125 5N5 0.565789 0.776316
126 ADJ 0.564815 0.811765
127 7D3 0.564706 0.858974
128 3AM 0.560976 0.88
129 A4D 0.558442 0.8
130 5CD 0.558442 0.763158
131 A2P 0.55814 0.905405
132 NA7 0.556701 0.909091
133 PPS 0.554348 0.9
134 G5A 0.549451 0.804598
135 GSP 0.547368 0.924051
136 4UW 0.54717 0.819277
137 JB6 0.545455 0.910256
138 3AT 0.543478 0.92
139 TYM 0.542056 0.860759
140 MYR AMP 0.54 0.77907
141 AR6 AR6 0.538462 0.87013
142 EP4 0.5375 0.716049
143 YLC 0.537037 0.8
144 7D5 0.536585 0.833333
145 NAD 0.535714 0.883117
146 M2T 0.530864 0.719512
147 DTA 0.530864 0.792208
148 3DH 0.53012 0.75641
149 2AM 0.53012 0.893333
150 AHZ 0.528302 0.821429
151 IOT 0.527273 0.793103
152 DTP 0.526882 0.858974
153 A3D 0.526316 0.871795
154 SSA 0.526316 0.825581
155 MTA 0.52439 0.75641
156 TYR AMP 0.524272 0.8375
157 YLA 0.522523 0.781609
158 BTX 0.522124 0.845238
159 6AD 0.521277 0.911392
160 AMP DBH 0.519231 0.848101
161 TAD 0.518868 0.8875
162 AYB 0.517857 0.772727
163 BT5 0.517544 0.835294
164 A5A 0.515789 0.833333
165 TSB 0.515464 0.845238
166 6RE 0.511628 0.722892
167 OVE 0.511628 0.933333
168 7DT 0.51087 0.932432
169 V3L 0.510638 0.92
170 AVV 0.510204 0.851852
171 7MD 0.509434 0.821429
172 LPA AMP 0.509259 0.843373
173 0WD 0.508772 0.875
174 NAE 0.508475 0.85
175 VMS 0.505155 0.813953
176 54H 0.505155 0.813953
177 52H 0.505155 0.804598
178 NSS 0.50505 0.825581
179 NAQ 0.504202 0.829268
180 EAD 0.504132 0.831325
181 FB0 0.504 0.769231
182 ZAS 0.5 0.728395
183 ARG AMP 0.5 0.790698
184 53H 0.5 0.804598
185 IMO 0.5 0.88
186 RGT 0.5 0.909091
187 AF3 ADP 3PG 0.5 0.797619
188 ARU 0.5 0.819277
189 ALF ADP 3PG 0.5 0.797619
190 LA8 ALF 3PG 0.5 0.797619
191 J7C 0.5 0.731707
192 5CA 0.5 0.825581
193 AV2 0.5 0.87013
194 NJP 0.5 0.897436
195 ZID 0.5 0.871795
196 A3N 0.5 0.746835
197 M24 0.5 0.809524
198 NPW 0.495575 0.843373
199 NDP 0.495575 0.875
200 DDS 0.494737 0.833333
201 S4M 0.494382 0.655556
202 6FA 0.492188 0.802326
203 DZD 0.491379 0.841463
204 NZQ 0.491228 0.864198
205 P5A 0.490196 0.769231
206 DSZ 0.49 0.825581
207 LSS 0.49 0.786517
208 MAO 0.488889 0.724138
209 DSH 0.488636 0.710843
210 P1H 0.488 0.811765
211 N0B 0.487603 0.781609
212 YLY 0.487395 0.772727
213 ODP 0.486957 0.864198
214 NVA LMS 0.485149 0.786517
215 FAS 0.484615 0.811765
216 SFD 0.484615 0.776596
217 FAD 0.484615 0.811765
218 FDA 0.484375 0.795455
219 5X8 0.483871 0.746835
220 DAT 0.483871 0.858974
221 NAJ PZO 0.483051 0.807229
222 G A A A 0.482759 0.829268
223 7MC 0.482143 0.802326
224 62F 0.481203 0.821429
225 PO4 PO4 A A A A PO4 0.480392 0.855263
226 LEU LMS 0.480392 0.786517
227 TXP 0.478261 0.875
228 7DD 0.478261 0.932432
229 GJV 0.477778 0.714286
230 NDE 0.47619 0.884615
231 GSU 0.475728 0.804598
232 KAA 0.475728 0.777778
233 5AD 0.474359 0.706667
234 NAD IBO 0.474138 0.82716
235 A3G 0.47191 0.759494
236 XNP 0.470085 0.831325
237 4TA 0.470085 0.770115
238 6C6 0.46875 0.8375
239 GP3 0.46875 0.875
240 NDC 0.46875 0.829268
241 7D7 0.468354 0.705128
242 SFG 0.468085 0.7125
243 YSA 0.46729 0.804598
244 FAY 0.466667 0.821429
245 DCA 0.466667 0.786517
246 ETB 0.466667 0.795455
247 U A G G 0.466102 0.839506
248 A A A 0.466019 0.858974
249 128 0.464286 0.741573
250 RFL 0.463235 0.784091
251 PUA 0.46281 0.841463
252 A7D 0.462366 0.759494
253 FNK 0.459259 0.769231
254 COA 0.459016 0.806818
255 0T1 0.459016 0.786517
256 7C5 0.458716 0.777778
257 A5D 0.458333 0.792208
258 SA8 0.458333 0.674419
259 MHZ 0.457447 0.666667
260 71V 0.456522 0.910256
261 NEC 0.455556 0.708861
262 GGZ 0.455446 0.851852
263 NAJ PYZ 0.455285 0.809524
264 SAI 0.453608 0.698795
265 SAH 0.453608 0.728395
266 Y3J 0.451219 0.688312
267 GEK 0.45098 0.722892
268 AS 0.450549 0.884615
269 4YB 0.45045 0.786517
270 SMM 0.45 0.674157
271 GTP 0.45 0.873418
272 SAM 0.44898 0.678161
273 6IA 0.44898 0.797619
274 TAP 0.448 0.935065
275 CAO 0.448 0.8
276 COS 0.448 0.808989
277 30N 0.448 0.776596
278 AMX 0.448 0.795455
279 AAT 0.444444 0.714286
280 CMX 0.444444 0.786517
281 SCO 0.444444 0.786517
282 EEM 0.444444 0.659091
283 P5F 0.443662 0.786517
284 PGS 0.442105 0.910256
285 FCX 0.440945 0.76087
286 ACO 0.440945 0.8
287 FAM 0.440945 0.769231
288 2SA 0.44 0.884615
289 AMP NAD 0.44 0.8375
290 NAP 0.44 0.896104
291 A U 0.439655 0.82716
292 APU 0.439655 0.85
293 D5M 0.43956 0.833333
294 DA 0.43956 0.833333
295 HAX 0.4375 0.769231
296 1DG 0.436508 0.875
297 Z5A 0.436508 0.744444
298 DG1 0.436508 0.875
299 V1N 0.436364 0.87013
300 S7M 0.435644 0.678161
301 2MC 0.435115 0.774194
302 WSA 0.434783 0.813953
303 AAM 0.434783 0.918919
304 649 0.434783 0.769231
305 3KK 0.434109 0.808989
306 FYN 0.434109 0.806818
307 NMN AMP PO4 0.433333 0.82716
308 NA0 0.433071 0.884615
309 C2R 0.431818 0.857143
310 AMZ 0.431818 0.868421
311 A3S 0.431579 0.769231
312 COK 0.430769 0.808989
313 OXK 0.430769 0.808989
314 SOP 0.430769 0.788889
315 MCD 0.430769 0.769231
316 CA6 0.430769 0.752577
317 GNH 0.43 0.8625
318 101 0.428571 0.833333
319 62X 0.428571 0.637363
320 N6P 0.428571 0.866667
321 F2N 0.427586 0.777778
322 NMX 0.427481 0.729167
323 CMC 0.427481 0.788889
324 1VU 0.427481 0.8
325 CO6 0.427481 0.808989
326 GDD 0.427273 0.841463
327 GKE 0.427273 0.841463
328 GDC 0.427273 0.841463
329 SCA 0.425373 0.808989
330 FA9 0.424658 0.823529
331 A6D 0.424528 0.729412
332 K15 0.424528 0.651685
333 SCD 0.424242 0.786517
334 CAJ 0.424242 0.769231
335 AIR 0.423529 0.853333
336 6K6 0.423077 0.881579
337 A3T 0.42268 0.779221
338 NIA 0.422222 0.783133
339 NHD 0.421488 0.858974
340 12D 0.421053 0.75
341 IVC 0.421053 0.818182
342 A1S 0.421053 0.788889
343 BCO 0.421053 0.808989
344 1HE 0.421053 0.791209
345 3HC 0.421053 0.818182
346 MLC 0.421053 0.808989
347 1CZ 0.42029 0.820225
348 GDP 0.42 0.873418
349 0UM 0.419048 0.666667
350 COO 0.41791 0.808989
351 YE1 0.41791 0.777778
352 MCA 0.41791 0.8
353 CAA 0.41791 0.818182
354 G1R 0.417476 0.8625
355 GCP 0.417476 0.851852
356 NAD CJ3 0.417266 0.837209
357 SXZ 0.416667 0.697674
358 MC4 0.414815 0.765957
359 2CP 0.414815 0.78022
360 PLP AAD 0.414634 0.728261
361 NVA 2AD 0.414141 0.707317
362 ZDA 0.414141 0.820513
363 NAD BBN 0.413043 0.802326
364 KB1 0.412844 0.666667
365 HGG 0.411765 0.808989
366 CA8 0.411765 0.770833
367 COF 0.411765 0.771739
368 BYC 0.411765 0.808989
369 COW 0.411765 0.8
370 U G A 0.411765 0.8
371 MGP 0.411765 0.841463
372 2KQ 0.411765 0.791209
373 3AD 0.411765 0.763158
374 3CP 0.411765 0.788889
375 IRC 0.411765 0.818182
376 1GZ 0.411765 0.8
377 N01 0.41129 0.858974
378 S8M 0.409524 0.743902
379 FAQ 0.408759 0.808989
380 4CA 0.408759 0.78022
381 BCA 0.408759 0.8
382 7RP 0.408602 0.878378
383 2VA 0.408163 0.759494
384 6G0 0.407767 0.841463
385 CO7 0.407407 0.808989
386 26A 0.406977 0.725
387 QQX 0.406593 0.857143
388 GRA 0.405797 0.808989
389 HXC 0.405797 0.791209
390 7RA 0.404255 0.906667
391 FAI 0.404255 0.868421
392 GPG 0.40367 0.864198
393 TGC 0.402878 0.8
394 RP1 0.402174 0.894737
395 QQY 0.402174 0.844156
396 SP1 0.402174 0.894737
397 ACK 0.402174 0.815789
398 TM1 0.4 0.738636
399 CO8 0.4 0.791209
400 CIC 0.4 0.788889
401 U A C C 0.4 0.817073
402 8BR 0.4 0.860759
403 S0N 0.4 0.769231
404 GNP 0.4 0.851852
405 APC G U 0.4 0.795181
406 2NE 0.4 0.791209
407 SLU 0.4 0.816092
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5H68; Ligand: AGS; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5h68.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5H68; Ligand: AGS; Similar sites found: 74
This union binding pocket(no: 2) in the query (biounit: 5h68.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1W5T ANP 0.0001395 0.41158 2.05882
2 1NJF AGS 0.0003734 0.40274 2.4
3 1VG8 GNP 0.0009389 0.40507 2.89855
4 1OXV ANP 0.000003017 0.40924 2.94118
5 4Q1A UDP 0.03136 0.41447 3.21429
6 4Q1A 2XZ 0.03136 0.41447 3.21429
7 2WOJ ADP ALF 0.001279 0.40296 3.23529
8 3RWO GDP 0.000589 0.40793 3.24324
9 1R6B ADP 0.00001296 0.40819 3.52941
10 1F5N GNP 0.001336 0.40106 3.52941
11 1WF3 GNP 0.001095 0.4026 3.65448
12 2FFQ GSP 0.0009157 0.40571 4.09357
13 1YZQ GNP 0.0008575 0.40651 4.11765
14 1FNN ADP 0.0001753 0.40177 4.11765
15 1YZN GNP 0.0008291 0.40684 4.32432
16 4P32 ADP 0.000009838 0.44983 4.41767
17 3RLF ANP 0.000000005765 0.56596 4.70588
18 1Z2A GDP 0.003127 0.42127 4.7619
19 2VF7 ADP 0.00002922 0.40014 5
20 1HE1 AF3 0.003472 0.46059 5.18518
21 1HE1 GDP 0.00238 0.43326 5.18518
22 1OIX GDP 0.0004294 0.41193 5.2356
23 4K81 GTP 0.001596 0.40079 5.26316
24 1RJ9 GCP 0.005287 0.40524 5.33333
25 1GUA GNP 0.00114 0.40195 5.38922
26 1CLU DBG 0.005456 0.40372 5.42169
27 3M1I GTP 0.0006984 0.40933 5.47945
28 4X8O AP5 0.003204 0.41578 5.60748
29 2CHG ANP 0.0001232 0.40634 5.75221
30 3FVQ ATP 0.00000002279 0.52947 5.84958
31 2C5L GTP 0.00108 0.40243 5.98291
32 2IXE ATP 0.00000007207 0.52327 6.64207
33 3BC1 GNP 0.0007431 0.40455 6.77966
34 2DPY ADP 0.001472 0.48037 7.05882
35 2ZR9 DTP 0.000006517 0.41152 7.35294
36 4PFO ADP 0.001031 0.40007 7.64706
37 2HV8 GTP 0.0008903 0.40151 7.8125
38 2GDJ ANP 0.00001266 0.40792 7.95455
39 5X40 ACP 0.00000001507 0.55254 8.21918
40 1CS4 GSP 0.002778 0.41137 8.44444
41 1NF3 GNP 0.0004795 0.41041 8.59375
42 3ZQ6 ADP ALF 0.0006883 0.41144 9.5679
43 5UWJ GNP 0.0006818 0.43882 10.1266
44 5UWP GNP 0.000252 0.42944 10.1266
45 5UWT GNP 0.0006884 0.4096 10.1266
46 5UWI GNP 0.0006904 0.40948 10.1266
47 5UWU GNP 0.0007138 0.4091 10.1266
48 5DIF GNP 0.0007108 0.40894 10.1266
49 5UWW GNP 0.0007242 0.40888 10.1266
50 5UWH GNP 0.000757 0.40819 10.1266
51 5UWO GNP 0.0007627 0.40794 10.1266
52 1JI0 ATP 0.000001004 0.41458 10.8333
53 1W0J ADP BEF 0.0002702 0.40159 11.0294
54 4HAT GNP 0.0002435 0.42993 11.1111
55 1IBR GNP 0.0008806 0.40607 11.1111
56 1ZC3 GNP 0.001146 0.40189 11.5044
57 1YQT ADP 0.0000007357 0.40118 12.3529
58 3ZS9 ADP ALF 0.00114 0.40483 13.1579
59 1L2T ATP 0.00000001718 0.55804 13.1915
60 1WA5 GTP 0.0003633 0.43665 13.6364
61 5UWS GNP 0.0002509 0.42952 13.6364
62 2CK3 ADP 0.0001319 0.42218 14
63 5O2T GSP 0.001058 0.40278 16.5775
64 3QBT GNP 0.001568 0.42739 17.8571
65 4YMU ATP 0.000005626 0.40778 18.3333
66 5UWR GNP 0.0007088 0.4091 18.5185
67 2GJ8 ALF GDP 0.001212 0.40195 20.9302
68 5DHF GNP 0.0007795 0.4076 21.0526
69 5UWQ GNP 0.0007182 0.43791 22.7273
70 5DI9 GNP 0.0002409 0.43022 28.5714
71 2UZI GTP 0.0006958 0.40472 30.7018
72 3QF7 ANP 0.00000001477 0.53553 32
73 1F2U ATP 0.0000000001666 0.64534 32.4324
74 3QKT ANP 0.00000000027 0.6212 46.7647
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