Receptor
PDB id Resolution Class Description Source Keywords
6g38 1.47 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF HASPIN IN COMPLEX WITH TUBERCIDIN 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TBN A:800;
 Valid;
 none;
 Kd = 239.2 nM
266.253 C11 H14 N4 O4 c1cn(...
DMS A:801;
 Invalid;
 none;
 submit data
78.133 C2 H6 O S CS(=O...
EPE A:802;
 Invalid;
 none;
 submit data
238.305 C8 H18 N2 O4 S C1CN(...
PO4 A:803;
 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 (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 133 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 7AVQ ic50 = 0.064 uM S1Z C17 H18 N6 O CC[C@H](CO....
8 3DLZ - AMP C10 H14 N5 O7 P c1nc(c2c(n....
9 4QTC Kd = 0.297 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
10 6G35 Kd = 17.5 nM EKK C11 H13 Br N4 O4 c1c(c2c(nc....
11 6G34 Kd = 5.7 nM 5ID C11 H13 I N4 O4 c1c(c2c(nc....
12 6G3A - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
13 6G38 Kd = 239.2 nM TBN C11 H14 N4 O4 c1cn(c2c1c....
14 2VUW - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 101 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 7AVQ ic50 = 0.064 uM S1Z C17 H18 N6 O CC[C@H](CO....
8 3DLZ - AMP C10 H14 N5 O7 P c1nc(c2c(n....
9 4QTC Kd = 0.297 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
10 6G35 Kd = 17.5 nM EKK C11 H13 Br N4 O4 c1c(c2c(nc....
11 6G34 Kd = 5.7 nM 5ID C11 H13 I N4 O4 c1c(c2c(nc....
12 6G3A - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
13 6G38 Kd = 239.2 nM TBN C11 H14 N4 O4 c1cn(c2c1c....
14 2VUW - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 70 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 7AVQ ic50 = 0.064 uM S1Z C17 H18 N6 O CC[C@H](CO....
8 3DLZ - AMP C10 H14 N5 O7 P c1nc(c2c(n....
9 4QTC Kd = 0.297 uM 38Z C33 H33 N9 O2 c1cnc(nc1)....
10 6G35 Kd = 17.5 nM EKK C11 H13 Br N4 O4 c1c(c2c(nc....
11 6G34 Kd = 5.7 nM 5ID C11 H13 I N4 O4 c1c(c2c(nc....
12 6G3A - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
13 6G38 Kd = 239.2 nM TBN C11 H14 N4 O4 c1cn(c2c1c....
14 2VUW - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TBN; Similar ligands found: 21
No: Ligand ECFP6 Tc MDL keys Tc
1 TBN 1 1
2 MTH 0.775862 0.876923
3 7DD 0.661765 0.842857
4 7DT 0.633803 0.842857
5 7CH 0.5 0.823529
6 EKK 0.469697 0.9375
7 XYA 0.46875 0.983607
8 ADN 0.46875 0.983607
9 RAB 0.46875 0.983607
10 5ID 0.454545 0.9375
11 EKH 0.454545 0.9375
12 FTU 0.447761 0.9375
13 TO1 0.441176 0.967742
14 HO4 0.434783 0.967742
15 SGV 0.428571 0.983607
16 2FA 0.42029 0.909091
17 MZR 0.415385 0.84375
18 AD3 0.414286 0.983607
19 3BH 0.402985 0.9375
20 1DA 0.4 0.983607
21 6MD 0.4 0.936508
Similar Ligands (3D)
Ligand no: 1; Ligand: TBN; Similar ligands found: 336
No: Ligand Similarity coefficient
1 FM1 0.9982
2 FMB 0.9970
3 IMH 0.9966
4 NOS 0.9947
5 FMC 0.9937
6 9DI 0.9929
7 A 0.9901
8 A4D 0.9867
9 5AD 0.9832
10 FM2 0.9810
11 GMP 0.9806
12 TAL 0.9793
13 MDR 0.9787
14 MTA 0.9783
15 MTM 0.9721
16 MTP 0.9710
17 HPR 0.9709
18 PRH 0.9709
19 5FD 0.9676
20 UA2 0.9676
21 5N5 0.9667
22 8OX 0.9659
23 6CR 0.9656
24 DBM 0.9648
25 3AD 0.9641
26 4UO 0.9639
27 IMG 0.9638
28 3D1 0.9613
29 CFE 0.9601
30 NWW 0.9581
31 5CD 0.9577
32 F01 0.9572
33 2FD 0.9565
34 Y3J 0.9553
35 26A 0.9551
36 THM 0.9531
37 CL9 0.9524
38 DNB 0.9512
39 CTN 0.9465
40 5UD 0.9459
41 5F1 0.9454
42 5I5 0.9450
43 7D7 0.9437
44 ARJ 0.9436
45 NOC 0.9436
46 PUR 0.9425
47 GNG 0.9420
48 URI 0.9417
49 0DN 0.9410
50 5BT 0.9399
51 MTI 0.9394
52 5NB 0.9382
53 RPP 0.9368
54 CC5 0.9355
55 EP4 0.9343
56 13A 0.9334
57 MG7 0.9327
58 DUR 0.9312
59 N8M 0.9308
60 RFZ 0.9308
61 DCF 0.9308
62 7CI 0.9303
63 MCY 0.9302
64 SNI 0.9294
65 B86 0.9286
66 5MD 0.9274
67 I5A 0.9267
68 38B 0.9262
69 3DT 0.9262
70 MCF 0.9247
71 Z8B 0.9246
72 CDY 0.9245
73 SCT 0.9245
74 H7S 0.9237
75 NNR 0.9236
76 3L1 0.9235
77 8HG 0.9223
78 NWQ 0.9222
79 AFX 0.9217
80 NEO 0.9216
81 DCZ 0.9196
82 ID2 0.9194
83 CTD 0.9186
84 DIH 0.9184
85 UUA 0.9178
86 ZAS 0.9178
87 TIA 0.9163
88 5AE 0.9157
89 RBV 0.9148
90 NEC 0.9141
91 RVD 0.9133
92 AHU 0.9113
93 TR7 0.9111
94 KF5 0.9108
95 ACE TRP 0.9106
96 8DA 0.9089
97 XTS 0.9089
98 LLT 0.9086
99 TMC 0.9076
100 2TU 0.9061
101 92O 0.9060
102 GEO 0.9058
103 PIR 0.9057
104 XYP XYS 0.9057
105 IM5 0.9050
106 NIR 0.9038
107 URD 0.9037
108 CMP 0.9032
109 ZYV 0.9030
110 A4G 0.9030
111 QQY 0.9029
112 SP1 0.9028
113 9UL 0.9023
114 QQX 0.9022
115 CTE 0.9002
116 TIZ 0.8994
117 TRP 0.8993
118 THU 0.8990
119 6J3 0.8984
120 HBI 0.8984
121 EAJ 0.8983
122 0GA 0.8979
123 78U 0.8978
124 5P7 0.8978
125 DBS 0.8977
126 RP1 0.8973
127 P2L 0.8971
128 AMP 0.8968
129 XYP XDN 0.8965
130 AOJ 0.8962
131 AR3 0.8961
132 3DH 0.8958
133 5GV 0.8955
134 NQ7 0.8953
135 GA2 0.8950
136 ACK 0.8948
137 TYU 0.8943
138 H4B 0.8939
139 ZJB 0.8938
140 XYS XYP 0.8935
141 ID8 0.8931
142 DDU 0.8930
143 WCU 0.8926
144 TLF 0.8925
145 NEU 0.8924
146 JA3 0.8920
147 PE2 0.8919
148 XYS XYS 0.8916
149 DTE 0.8915
150 5V7 0.8911
151 AOC 0.8909
152 EAT 0.8907
153 DHZ 0.8902
154 5JT 0.8901
155 Q9P 0.8899
156 XIF XYP 0.8896
157 XYP XIF 0.8895
158 JVQ 0.8895
159 ZEB 0.8893
160 MPU 0.8892
161 Z17 0.8887
162 ALN 0.8885
163 4OG 0.8882
164 EXL 0.8873
165 B5A 0.8872
166 B21 0.8870
167 VCE 0.8866
168 1KN 0.8865
169 H2B 0.8865
170 96Z 0.8862
171 A4V 0.8862
172 JF8 0.8860
173 XDN XYP 0.8860
174 0J4 0.8857
175 JO5 0.8847
176 QMR 0.8845
177 XIL 0.8844
178 M0N 0.8842
179 2L2 0.8840
180 SGP 0.8838
181 CUT 0.8837
182 EXR 0.8832
183 22L 0.8829
184 MEX 0.8827
185 BDJ 0.8826
186 BVD 0.8826
187 ZIQ 0.8823
188 WL3 0.8821
189 XDL XYP 0.8818
190 C0H 0.8810
191 EXG 0.8809
192 TCL 0.8809
193 J47 0.8808
194 4GU 0.8808
195 BGC GLC 0.8807
196 XYP AHR 0.8806
197 E1N 0.8806
198 FWD 0.8804
199 WV7 0.8803
200 ITW 0.8803
201 1SF 0.8799
202 HHV 0.8796
203 C1Y 0.8796
204 DTR 0.8795
205 2L1 0.8794
206 NIY 0.8793
207 X2M 0.8793
208 4AB 0.8790
209 EXX 0.8790
210 M02 0.8786
211 TI7 0.8785
212 A7M 0.8780
213 QME 0.8777
214 BRD 0.8776
215 KP2 0.8774
216 IM4 0.8774
217 YUG 0.8772
218 5BX 0.8771
219 FB4 0.8770
220 885 0.8767
221 TH4 0.8766
222 1ZC 0.8763
223 ETV 0.8763
224 A3N 0.8762
225 AUV 0.8757
226 RVB 0.8753
227 S0G 0.8744
228 Y70 0.8743
229 ZSP 0.8742
230 RR7 GLC 0.8741
231 CJZ 0.8739
232 ANU 0.8739
233 CUH 0.8737
234 LVY 0.8737
235 EF2 0.8736
236 5E4 0.8735
237 3Y7 0.8735
238 2KU 0.8734
239 1YO 0.8734
240 M01 0.8733
241 X6P 0.8732
242 W29 0.8726
243 0OO 0.8723
244 6J9 0.8722
245 FT1 0.8722
246 6EL 0.8721
247 TCC 0.8720
248 AX8 0.8719
249 3D8 0.8716
250 X29 0.8715
251 IMP 0.8711
252 N5O 0.8711
253 3AM 0.8711
254 SRA 0.8710
255 2DL 0.8709
256 BC3 0.8707
257 17C 0.8705
258 BGC BMA 0.8702
259 ZEA 0.8702
260 848 0.8701
261 WS6 0.8700
262 7D1 MAN 0.8698
263 FPL 0.8697
264 GLC IFM 0.8694
265 BMA BMA 0.8683
266 LL1 0.8682
267 1Q4 0.8681
268 3IP 0.8678
269 ABM 0.8676
270 HVE 0.8676
271 0FR 0.8675
272 IMK 0.8675
273 PF1 0.8675
274 MBY 0.8675
275 MAN IFM 0.8673
276 6U5 0.8673
277 BIO 0.8673
278 AC2 0.8670
279 JMQ 0.8663
280 16Z 0.8662
281 CH8 0.8659
282 4E5 0.8656
283 GAL FUC 0.8656
284 A6H 0.8654
285 145 0.8653
286 4NR 0.8653
287 TDI 0.8652
288 GPK 0.8651
289 OCZ 0.8651
290 CMU 0.8650
291 JOB 0.8646
292 FCW 0.8645
293 SY4 0.8644
294 3VW 0.8640
295 BHS 0.8637
296 MJ5 0.8635
297 DAH 0.8634
298 88R 0.8633
299 5F7 0.8633
300 WVV 0.8630
301 ZEZ 0.8628
302 M5H 0.8628
303 1VK 0.8627
304 IMQ 0.8626
305 IOS 0.8621
306 5GP 0.8621
307 BP3 0.8619
308 7AP 0.8607
309 6TX 0.8605
310 27M 0.8600
311 9CE 0.8596
312 3CA 0.8595
313 2AM 0.8591
314 0HY 0.8588
315 MXD 0.8585
316 KYN 0.8584
317 N1Y 0.8584
318 Q0K 0.8582
319 APS 0.8581
320 KL2 0.8581
321 DIF 0.8570
322 LOX XYP 0.8570
323 TGW 0.8567
324 FY8 0.8554
325 FCD 0.8553
326 9FG 0.8553
327 GPU 0.8550
328 ARP 0.8550
329 GAT 0.8548
330 KW7 0.8547
331 2UD 0.8545
332 LTT 0.8536
333 54X 0.8531
334 MAN MNM 0.8526
335 NWD 0.8518
336 I0D 0.8511
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: 28
This union binding pocket(no: 1) in the query (biounit: 6g34.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 4OH4 ANP 2.2409
2 4UX9 ANP 4.48179
3 4CFU 2WC 4.62046
4 4CFU 2WC 4.62046
5 6GUE FB8 4.63576
6 4BCN T9N 4.66667
7 4BCN T9N 4.66667
8 6FYV 3NG 5.63798
9 3SRV S19 5.77617
10 3SRV S19 5.77617
11 6G33 5ID 6.16247
12 6G33 5ID 6.16247
13 5X8I SQZ 6.16247
14 5LPB ADP 6.75676
15 2VN9 GVD 6.97674
16 2VN9 GVD 6.97674
17 5LI1 ANP 8.96359
18 1V0O INR 9.02778
19 1U5R ATP 9.52381
20 1U5R ATP 9.52381
21 1UNH IXM 10.9589
22 2ZV2 609 11.0738
23 1BYG STU 12.0448
24 2V7O DRN 12.7976
25 1O9U ADZ 14.2857
26 6JKM ADP 18.4751
27 6GU6 1QK 29.6919
28 5HQ0 LZ9 29.6919
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