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Receptor
PDB id Resolution Class Description Source Keywords
3IQ7 2 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF HUMAN HASPIN IN COMPLEX WITH 5-IODOTUBE HOMO SAPIENS HASPIN GERM CELL ASSOCIATED 2 HAPLOID GERM CELL SPECIFIC NPROTEIN KINASE SGC STRUCTURAL GENOMICS CONSORTIUM ATP-BICELL CYCLE CHROMATIN REGULATOR KINASE MAGNESIUM NUCLEOTBINDING NUCLEUS PHOSPHOPROTEIN SERINE/THREONINE-PROTEIN TRANSFERASE
Ref.: STRUCTURE AND FUNCTIONAL CHARACTERIZATION OF THE AT HUMAN KINASE HASPIN. PROC.NATL.ACAD.SCI.USA V. 106 20198 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5ID A:799;
Valid;
none;
submit data
392.15 C11 H13 I N4 O4 c1c(c...
EDO A:2;
A:801;
Invalid;
Invalid;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
IOD A:800;
Invalid;
none;
submit data
126.904 I [I-]
PO4 A:1;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6G34 1.76 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF HASPIN IN COMPLEX WITH 5-IODOTUBERCIDIN HOMO SAPIENS KINASE INHIBITORS SLOW OFF-RATE KINETICS HALOGEN STRUCTGENOMICS STRUCTURAL GENOMICS CONSORTIUM SGC TRANSFERASE
Ref.: HALOGEN-AROMATIC PI INTERACTIONS MODULATE INHIBITOR RESIDENCE TIMES. ANGEW. CHEM. INT. ED. ENGL. V. 57 7220 2018
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 117 families.
1 5HTB Kd = 170 nM ALA ARG LYS LYS GLN THR 66N 6L5 n/a n/a
2 6G36 Kd = 16.3 nM EKH C11 H13 Cl N4 O4 c1c(c2c(nc....
3 3IQ7 - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
4 6G39 - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
5 6G37 Kd = 42.7 nM FTU C11 H13 F N4 O4 c1c(c2c(nc....
6 5HTC Kd = 150 nM ALA ARG LYS LYS GLN THR 66N 66M n/a n/a
7 3DLZ - AMP C10 H14 N5 O7 P c1nc(c2c(n....
8 4QTC Kd = 0.297 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
9 6G35 Kd = 17.5 nM EKK C11 H13 Br N4 O4 c1c(c2c(nc....
10 6G34 Kd = 5.7 nM 5ID C11 H13 I N4 O4 c1c(c2c(nc....
11 6G3A - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
12 6G38 Kd = 239.2 nM TBN C11 H14 N4 O4 c1cn(c2c1c....
13 2VUW - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
70% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 91 families.
1 5HTB Kd = 170 nM ALA ARG LYS LYS GLN THR 66N 6L5 n/a n/a
2 6G36 Kd = 16.3 nM EKH C11 H13 Cl N4 O4 c1c(c2c(nc....
3 3IQ7 - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
4 6G39 - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
5 6G37 Kd = 42.7 nM FTU C11 H13 F N4 O4 c1c(c2c(nc....
6 5HTC Kd = 150 nM ALA ARG LYS LYS GLN THR 66N 66M n/a n/a
7 3DLZ - AMP C10 H14 N5 O7 P c1nc(c2c(n....
8 4QTC Kd = 0.297 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
9 6G35 Kd = 17.5 nM EKK C11 H13 Br N4 O4 c1c(c2c(nc....
10 6G34 Kd = 5.7 nM 5ID C11 H13 I N4 O4 c1c(c2c(nc....
11 6G3A - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
12 6G38 Kd = 239.2 nM TBN C11 H14 N4 O4 c1cn(c2c1c....
13 2VUW - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 60 families.
1 5HTB Kd = 170 nM ALA ARG LYS LYS GLN THR 66N 6L5 n/a n/a
2 6G36 Kd = 16.3 nM EKH C11 H13 Cl N4 O4 c1c(c2c(nc....
3 3IQ7 - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
4 6G39 - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
5 6G37 Kd = 42.7 nM FTU C11 H13 F N4 O4 c1c(c2c(nc....
6 5HTC Kd = 150 nM ALA ARG LYS LYS GLN THR 66N 66M n/a n/a
7 3DLZ - AMP C10 H14 N5 O7 P c1nc(c2c(n....
8 4QTC Kd = 0.297 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
9 6G35 Kd = 17.5 nM EKK C11 H13 Br N4 O4 c1c(c2c(nc....
10 6G34 Kd = 5.7 nM 5ID C11 H13 I N4 O4 c1c(c2c(nc....
11 6G3A - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
12 6G38 Kd = 239.2 nM TBN C11 H14 N4 O4 c1cn(c2c1c....
13 2VUW - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5ID; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 5ID 1 1
2 5I5 0.672414 0.861538
3 EKH 0.633333 0.969231
4 EKK 0.622951 0.969231
5 FTU 0.622951 0.969231
6 TO1 0.612903 0.909091
7 HO4 0.603175 0.909091
8 SGV 0.59375 0.923077
9 XYA 0.454545 0.923077
10 TBN 0.454545 0.9375
11 ADN 0.454545 0.923077
12 RAB 0.454545 0.923077
13 ZJB 0.447368 0.821918
14 AD3 0.402778 0.923077
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6G34; Ligand: 5ID; Similar sites found with APoc: 391
This union binding pocket(no: 1) in the query (biounit: 6g34.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 6C0T EE4 1.15274
2 5ZCT ANP 1.30719
3 4PU5 ANP 1.40056
4 3HMO STU 1.46199
5 4LH7 1X8 1.54799
6 3UN3 G16 1.68067
7 5JBX MLI 1.91571
8 4CYI ATP 1.96078
9 4U98 ACP 1.96078
10 1PK8 ATP 1.96078
11 5KO1 6UY 2.12014
12 4NM5 ADP 2.2409
13 3X01 AMP 2.2409
14 4PNI KQQ 2.2409
15 1OUK 084 2.2409
16 5UKL SIX 2.2409
17 2JLD AG1 2.2409
18 4L9I 8PR 2.2409
19 4LOO SB4 2.2409
20 4UWH JXM 2.2409
21 5VLQ ANP 2.2409
22 5AE9 OKO 2.2409
23 5DNC ASN 2.2409
24 4JZ8 CIT 2.2409
25 1AUX AGS 2.2508
26 5TT6 ATP 2.28426
27 3W0O ADP 2.29226
28 3W0O HY0 2.29226
29 3EHH ADP 2.29358
30 6E8I PTR 2.36686
31 3VPC ADP 2.48227
32 6E2O S0L 2.52101
33 3I0O ADP 2.52101
34 5I35 ANP 2.52101
35 5DZT AMP 2.52101
36 2BMB PMM 2.52101
37 5EKO N17 2.52101
38 3K5I ADP 2.52101
39 5IM3 DTP 2.52101
40 2Y24 XYP XYP GCV XYP 2.52101
41 3K5I AIR 2.52101
42 4IX4 ADP 2.57143
43 1XJD STU 2.6087
44 3PVW QRX 2.7027
45 4PZ6 GMP 2.72953
46 5C8W PCG 2.7972
47 4QTB 38Z 2.80112
48 3GC8 B45 2.80112
49 3VOT ADP 2.80112
50 1M0W ANP 2.80112
51 2VPQ ANP 2.80112
52 5TDF ADP 2.80112
53 2YRX AMP 2.80112
54 4OCJ NDG 2.80112
55 3HQP OXL 2.80112
56 2OO8 RAJ 2.83912
57 3VPD ANP 2.84698
58 4R8L ASP 2.85714
59 4OUJ LBT 2.9316
60 5C1P ADP 2.94118
61 4RKS MEV 2.96736
62 1ZY5 ANP 2.9703
63 2ZL7 FUC GAL NGA 3.05085
64 4O1P ANP 3.08123
65 5EOB 5QQ 3.08123
66 4OCV ANP 3.08123
67 2YW2 ATP 3.08123
68 2QLU ADE 3.18471
69 4R78 AMP 3.23625
70 5ZDN CDP 3.31754
71 3PLS ANP 3.36134
72 5MW8 ATP 3.36134
73 3GLC R5P 3.38983
74 3THR C2F 3.41297
75 5C03 AGS 3.50877
76 1CKM GTP 3.63636
77 1CKN GTP 3.63636
78 2VQD AP2 3.64146
79 6C1S EFV 3.64146
80 5WO4 B7V 3.64238
81 5IGI GMP 3.65448
82 5IGI ZIT 3.65448
83 3T4L ZEA 3.7037
84 1GSA ADP 3.79747
85 4WW7 AMP 3.83142
86 2IF8 ADP 3.85675
87 5TO8 7FM 3.90071
88 3M0J OAF 3.90879
89 4XZ3 ACP 3.91304
90 4XYM A12 3.91304
91 3LXK MI1 3.92157
92 2XVD AS6 3.92157
93 2Y6O 1N1 3.92157
94 5EQY 5RA 3.92157
95 1EHI ADP 3.92157
96 5OLK DTP 3.92157
97 4A91 GLU 3.92157
98 5T63 ALA ALA ALA ALA 3.92157
99 5GZ9 ANP 3.93443
100 2QCS ANP 4
101 1RE8 BD2 4
102 3HAV ATP 4.01338
103 1S68 AMP 4.01606
104 3BF1 PAU 4.01606
105 3WVR AMP 4.02685
106 2GU8 796 4.1543
107 3MMH SME 4.19162
108 2J83 BAT 4.19847
109 4WB7 ATP 4.20168
110 5MY8 RXZ 4.20168
111 3VHE 42Q 4.20168
112 2HGS ADP 4.20168
113 2B7N NTM 4.20168
114 2GQS ADP 4.21941
115 1OBD ATP 4.24837
116 1VKF CIT 4.25532
117 1ZTH ADP 4.26357
118 1ZP9 ATP 4.26357
119 4WB6 ATP 4.28571
120 1CBK ROI 4.375
121 2QX0 PH2 4.40252
122 4P5Z Q7M 4.43213
123 6GWR FEW 4.44444
124 3RI1 3RH 4.47284
125 2ET1 GLV 4.47761
126 4UX9 ANP 4.48179
127 4YMJ 4EJ 4.48179
128 2PVF ACP 4.48179
129 3GQI ACP 4.48179
130 4IZY 1J2 4.48179
131 3TTI KBI 4.48179
132 6A1G 9OL 4.48179
133 4WHZ 3NL 4.48179
134 3PTG 932 4.48179
135 3KAL ADP 4.48179
136 3DNT ATP 4.48179
137 4IDT T28 4.49438
138 3AB4 THR 4.49438
139 2DTJ THR 4.49438
140 5VC5 96M 4.49827
141 5UR1 YY9 4.50161
142 6CAM BGC 4.51977
143 2BPM 529 4.53074
144 2A19 ANP 4.57143
145 5T8O 76Z 4.58453
146 4CFU 2WC 4.62046
147 6GUE FB8 4.63576
148 4BCM T7Z 4.65116
149 4BCQ TJF 4.65116
150 4BCN T9N 4.66667
151 4GNC ASO 4.68227
152 2XMY CDK 4.69799
153 5LMK 6ZK 4.7138
154 4ZGP ADP 4.77816
155 4Y85 499 4.81928
156 5JKG 6LF 4.82315
157 1I7L ATP 4.85437
158 4AUA 4AU 4.88599
159 3HQ9 OXL 4.92754
160 1TQP ATP 4.96454
161 5WNL STU 4.97076
162 5C4L 4XR 4.98442
163 5C4L SIS 4.98442
164 4FL3 ANP 5.04202
165 4OAV ACP 5.04202
166 5OES ADP 5.04202
167 5AWM ANP 5.04202
168 4YZC STU 5.04202
169 3TII ANP 5.04202
170 2IO8 ADP 5.04202
171 4AZW ATP 5.04202
172 3TTM PUT 5.04202
173 5EFQ ADP 5.18732
174 1Z2P ACP 5.24691
175 1Z2P I3S 5.24691
176 4DFU QUE 5.2795
177 5IH1 GDP 5.29801
178 5IH1 6BQ 5.29801
179 4XH0 ADP 5.32213
180 5ZTN CUR 5.32213
181 4ZS4 ATP 5.32213
182 3TY5 ATP 5.32213
183 3TY5 ADP 5.32213
184 3PDT ADP 5.32213
185 4CC6 L5Y 5.34591
186 1IA9 ANP 5.35714
187 4EWH T77 5.45455
188 2GQR ADP 5.48523
189 3UIM ANP 5.52147
190 4OTH DRN 5.57185
191 6CGD GNP 5.57377
192 6CGD AKN 5.57377
193 3HZT J60 5.60224
194 6FYL 3NG 5.60224
195 2PUL ACP 5.60224
196 2PYW ADP 5.60224
197 3ORQ ADP 5.60224
198 3WO0 ALA 5.60224
199 3WO0 ADP 5.60224
200 4BXF AKG 5.60224
201 1VJY 460 5.61056
202 6FYV 3NG 5.63798
203 6GIN IR2 5.64784
204 5CEO 50D 5.66667
205 2CSN CKI 5.72391
206 5OKT 9XK 5.73248
207 4NZN ANP 5.75758
208 4NZN 2OU 5.75758
209 3SRV S19 5.77617
210 5WKR NAR 5.8296
211 1E4E ADP 5.8309
212 3FHI ANP 5.84416
213 4F4P 0SB 5.86081
214 4E93 GUI 5.88235
215 2Z49 AMG 5.88235
216 2Z48 A2G 5.88235
217 2V58 LZJ 5.88235
218 2Z48 NGA 5.88235
219 3ETH ATP 5.91549
220 5LPZ ADP 6.0241
221 5JGA 6KC 6.03175
222 4O4F IHP 6.04839
223 4O4F ATP 6.04839
224 1S9D AFB 6.09756
225 6G33 5ID 6.16247
226 5X8I SQZ 6.16247
227 2H8H H8H 6.16247
228 1Y57 MPZ 6.16247
229 1T9D P22 6.16247
230 5NKB 8ZT 6.20915
231 2WEL K88 6.42202
232 3H9R TAK 6.42202
233 2QK4 ATP 6.44258
234 3T0W DIW 6.50407
235 3TDV GDP 6.53595
236 4EWN 0VR 6.71937
237 3ALN ANP 6.72269
238 5LPB ADP 6.75676
239 5YK1 ANP 6.85841
240 2VN9 GVD 6.97674
241 5Y86 HRM 7.0028
242 4GYI ADP 7.0028
243 4WNK 453 7.0028
244 2X2M X2M 7.00637
245 1IOW PHY 7.18954
246 1IOW ADP 7.18954
247 5HES 032 7.28291
248 4FG8 ATP 7.28291
249 2BKK ADP 7.28291
250 5BVE 4VG 7.28291
251 3TM0 ANP 7.28291
252 3TM0 B31 7.28291
253 3GC0 AMP 7.29483
254 3UDZ ADP 7.30223
255 5EH0 5NW 7.36434
256 4LO2 GAL BGC 7.48299
257 3EKK GS2 7.49186
258 3E7O 35F 7.5
259 3BU5 ATP 7.51634
260 1IR3 ANP 7.51634
261 4H3Q ANP 7.56302
262 1NBU PH2 7.56302
263 5NCB JZ3 7.56302
264 4CRL C1I 7.63547
265 6FL8 ADP 7.65957
266 6FL8 TIY 7.65957
267 3G5D 1N1 7.69231
268 5LXT ACP 7.69231
269 3KMW ATP 7.75194
270 2J73 GLC GLC GLC 7.76699
271 2J73 GLC GLC GLC GLC 7.76699
272 2Q7D ANP 7.80347
273 3NW7 LGV 7.81759
274 4WOE 3S5 7.84314
275 2OFV 242 7.94224
276 1TZD ADP 8
277 1K3A ACP 8.02676
278 3KRL KRL 8.0597
279 4RDL FUC GAL NDG FUC 8.11688
280 4H3P ANP 8.12325
281 4WOV 3SM 8.12325
282 5CKW ANP 8.12325
283 5VKI THR NGA GAL NAG 8.125
284 4E1Z 0MX 8.24742
285 4GJ3 0XP 8.27815
286 1W2D ADP 8.30189
287 1W2D 4IP 8.30189
288 2AQX ATP 8.3045
289 5F90 LMR 8.33333
290 5F90 GLA GAL 8.33333
291 5F90 GLA GAL BGC 5VQ 8.33333
292 2HK5 1BM 8.51852
293 5WBF LAC 8.51852
294 5H2U 1N1 8.61423
295 1OIJ AKG 8.63787
296 4FF8 14S 8.66873
297 3TXO 07U 8.68347
298 4RFM 3P6 8.68347
299 4Y93 746 8.68347
300 1OPK P16 8.68347
301 6CZ3 FLJ 8.71212
302 5HCY 60D 8.76133
303 3PP0 03Q 8.87574
304 5LI1 ANP 8.96359
305 4NST ADP 8.96359
306 5LI9 ACP 8.96359
307 3IGO ANP 8.96359
308 1V0O INR 9.02778
309 3GNI ATP 9.09091
310 5FBN 5WF 9.22509
311 3VRY B43 9.2437
312 5TA6 79D 9.2437
313 2VZ6 FEF 9.26518
314 5USZ SKE 9.34256
315 4FE2 ADP 9.41177
316 5DBX ANP 9.45122
317 5MJA 7O3 9.5082
318 2F2U M77 9.52381
319 1U5R ATP 9.52381
320 1JPA ANP 9.52381
321 3LXN MI1 9.52381
322 3V4S ATP 9.52381
323 3FC2 IBI 9.55224
324 4I6H 1C8 9.74026
325 1U59 STU 9.7561
326 4CLI 5P8 9.80392
327 2CFM AMP 9.80392
328 5QIN J2V 9.81013
329 6CMJ F6J 10.2804
330 1PHK ATP 10.4027
331 3LQV ADE 10.4348
332 3SLS ANP 10.5263
333 4K33 ACP 10.6443
334 2WEI VGG 10.6443
335 4KBA 1QM 10.6443
336 3PN1 IVH 10.6918
337 4GLW 0XT 10.8197
338 3SXS PP2 10.8209
339 5COU ATP 10.8824
340 1UNH IXM 10.9589
341 3O0G 3O0 10.9589
342 2ZV2 609 11.0738
343 4AU8 Z3R 11.1486
344 4UXL 5P8 11.2045
345 4TWP AXI 11.4391
346 3E8N ATP 11.7647
347 3E8N VRA 11.7647
348 1BYG STU 12.0448
349 2B9J ADP 12.0448
350 2B9H ADP 12.0448
351 2B9I ADP 12.0448
352 2B9F ADP 12.0448
353 4CS9 AMP 12.1693
354 3BZ3 YAM 12.3188
355 2WU6 DKI 12.3249
356 5N87 N66 12.4601
357 4ONA UW1 12.605
358 2VSS V55 12.6812
359 2V7O DRN 12.7976
360 3VSV XYS 12.8852
361 5U6C 7YS 13.3333
362 4BTK DTQ 13.3531
363 3C1X CKK 13.941
364 5VZ0 ADP 14.0056
365 5DXT 5H5 14.0056
366 5FS0 5JC 14.218
367 1O9U ADZ 14.2857
368 3F7Z 34O 14.2857
369 4BHN BH9 14.9701
370 1CM8 ANP 15.4062
371 3IDB ANP 15.528
372 1JBU BEN 15.873
373 6ES0 BW8 16.0883
374 6C7Y ADP 16.2393
375 4U0I 0LI 17.7778
376 1WAP TRP 18.6667
377 4CSV STI 19.2727
378 3VPB ADP 19.6429
379 6GQM F8H 20.1681
380 5JFS 6K0 20.7792
381 4AT3 LTI 21.7391
382 4ASE AV9 22.409
383 4AG8 AXI 22.409
384 5K2M ADP 22.6415
385 2F57 23D 22.6891
386 4QMN DB8 24.1935
387 3ZRM ZRM 28.125
388 4DC2 ADE 28.5714
389 6GU6 1QK 29.6919
390 5HQ0 LZ9 29.6919
391 4Q5H ANP 34.2105
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