Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5ID A:401;
 Valid;
 none;
 Kd = 5.7 nM
392.15 C11 H13 I N4 O4 c1c(c...
EPE A:403;
 Invalid;
 none;
 submit data
238.305 C8 H18 N2 O4 S C1CN(...
IOD A:402;
 Invalid;
 none;
 submit data
126.904 I [I-]
PO4 A:404;
 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: 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 ADN 0.454545 0.923077
10 XYA 0.454545 0.923077
11 TBN 0.454545 0.9375
12 RAB 0.454545 0.923077
13 ZJB 0.447368 0.821918
14 AD3 0.402778 0.923077
Similar Ligands (3D)
Ligand no: 1; Ligand: 5ID; Similar ligands found: 294
No: Ligand Similarity coefficient
1 RPP 0.9865
2 7CI 0.9830
3 5N5 0.9772
4 NOS 0.9767
5 A 0.9711
6 1DA 0.9700
7 IMH 0.9683
8 UA2 0.9682
9 5AD 0.9679
10 A4D 0.9654
11 5FD 0.9637
12 MG7 0.9633
13 GMP 0.9608
14 Y3J 0.9601
15 9DI 0.9599
16 FMB 0.9597
17 NWW 0.9593
18 TAL 0.9593
19 FMC 0.9593
20 PRH 0.9592
21 HPR 0.9592
22 DBM 0.9570
23 8OX 0.9548
24 2FA 0.9533
25 6CR 0.9530
26 MTP 0.9529
27 6MD 0.9528
28 5CD 0.9525
29 MTA 0.9518
30 MDR 0.9514
31 3D1 0.9507
32 IMG 0.9504
33 4UO 0.9499
34 3BH 0.9499
35 CFE 0.9473
36 NOC 0.9452
37 ARJ 0.9452
38 GNG 0.9451
39 MZR 0.9445
40 FM2 0.9444
41 CL9 0.9442
42 3AD 0.9429
43 FM1 0.9426
44 5F1 0.9420
45 26A 0.9392
46 NWQ 0.9389
47 PUR 0.9382
48 SNI 0.9380
49 3DT 0.9377
50 5NB 0.9372
51 MTH 0.9362
52 F01 0.9356
53 5UD 0.9351
54 MTM 0.9338
55 7D7 0.9295
56 2FD 0.9269
57 DCF 0.9267
58 THM 0.9264
59 CTN 0.9243
60 CC5 0.9224
61 13A 0.9211
62 NNR 0.9203
63 RFZ 0.9201
64 URI 0.9187
65 8HG 0.9153
66 0DN 0.9133
67 ZAS 0.9129
68 AFX 0.9128
69 XDN XYP 0.9121
70 XYP XDN 0.9121
71 SCT 0.9118
72 3L1 0.9114
73 NEC 0.9108
74 5MD 0.9102
75 UX0 0.9097
76 MCY 0.9094
77 MCF 0.9076
78 NIR 0.9070
79 CTD 0.9058
80 CDY 0.9054
81 TYU 0.9032
82 H7S 0.9025
83 B86 0.9022
84 I5A 0.9019
85 RBV 0.9008
86 TMC 0.9006
87 5BT 0.9004
88 TIA 0.9000
89 5AE 0.9000
90 8DA 0.8999
91 92O 0.8998
92 DCZ 0.8989
93 DXK 0.8976
94 DUR 0.8973
95 SA0 0.8972
96 XIF XYP 0.8968
97 XYP XIF 0.8968
98 3DH 0.8964
99 ID2 0.8961
100 RVD 0.8961
101 XYP AHR 0.8958
102 URD 0.8952
103 AHU 0.8939
104 KF5 0.8939
105 UUA 0.8934
106 ZYV 0.8922
107 XYP XYS 0.8919
108 QQX 0.8916
109 5JT 0.8915
110 EXX 0.8907
111 GPK 0.8907
112 GEO 0.8907
113 SP1 0.8903
114 AVX 0.8899
115 NEO 0.8898
116 QQY 0.8886
117 CMP 0.8885
118 ACK 0.8883
119 9UL 0.8880
120 EZN 0.8879
121 DBS 0.8879
122 GA2 0.8878
123 RP1 0.8877
124 LLT 0.8876
125 0GA 0.8871
126 Z16 0.8867
127 Z15 0.8864
128 PE2 0.8862
129 ZEB 0.8856
130 2TU 0.8854
131 3AK 0.8852
132 XIL 0.8850
133 6GR 0.8849
134 XDL XYP 0.8846
135 NQ7 0.8845
136 EXL 0.8844
137 C2M 0.8844
138 Z57 0.8842
139 CZ0 0.8839
140 XTS 0.8837
141 9CE 0.8832
142 XYS XYS 0.8832
143 DBQ 0.8831
144 AOC 0.8828
145 F40 0.8823
146 MBY 0.8823
147 TOP 0.8821
148 AMP 0.8815
149 Z8B 0.8814
150 ACE TRP 0.8813
151 GPU 0.8806
152 Q9G 0.8805
153 CTE 0.8803
154 5E4 0.8803
155 BGC GLC 0.8800
156 XYP XYP 0.8797
157 TRP 0.8792
158 THU 0.8792
159 BBY 0.8789
160 P2L 0.8786
161 JRO 0.8785
162 6J3 0.8781
163 5P7 0.8777
164 ZIQ 0.8774
165 SGP 0.8773
166 LM7 0.8773
167 1Q4 0.8771
168 H4B 0.8766
169 B2L 0.8763
170 3RP 0.8762
171 JF8 0.8762
172 AR3 0.8762
173 4P8 0.8762
174 A4V 0.8762
175 C0H 0.8759
176 5P3 0.8756
177 BVD 0.8754
178 XYS XYP 0.8753
179 22L 0.8751
180 4GU 0.8743
181 IMQ 0.8740
182 HBI 0.8739
183 3Y7 0.8734
184 DDU 0.8733
185 DTE 0.8733
186 M02 0.8731
187 N5O 0.8729
188 2GD 0.8726
189 KL2 0.8725
190 MPU 0.8723
191 DNQ 0.8721
192 1FL 0.8716
193 BIO 0.8712
194 145 0.8712
195 2L2 0.8711
196 CNI 0.8711
197 ID8 0.8705
198 4K2 0.8704
199 7L4 0.8699
200 A3N 0.8694
201 2QU 0.8693
202 JMQ 0.8690
203 6SW 0.8688
204 43S 0.8688
205 6J9 0.8684
206 17C 0.8683
207 CQW 0.8683
208 WCU 0.8682
209 H2B 0.8680
210 2L1 0.8679
211 EAT 0.8677
212 D1M 0.8676
213 LVY 0.8676
214 DTR 0.8676
215 X29 0.8674
216 NXB 0.8669
217 1SF 0.8669
218 AGV 0.8667
219 7D1 MAN 0.8665
220 4AB 0.8662
221 38B 0.8659
222 CX5 0.8659
223 ERJ 0.8658
224 RVC 0.8650
225 MXD 0.8650
226 7CH 0.8650
227 BRD 0.8648
228 DHZ 0.8645
229 3WO 0.8643
230 3WN 0.8643
231 MAN IFM 0.8641
232 092 0.8637
233 WOE 0.8637
234 BGC BGC 0.8637
235 LJ4 0.8637
236 27M 0.8636
237 S1D 0.8636
238 X2M 0.8632
239 EAJ 0.8632
240 WV7 0.8632
241 5NN 0.8632
242 GAL FUC 0.8629
243 JSX 0.8628
244 KP2 0.8627
245 6PB 0.8626
246 581 0.8624
247 64I 0.8623
248 W29 0.8619
249 NEU 0.8618
250 AC2 0.8617
251 AOJ 0.8616
252 RVB 0.8615
253 NIY 0.8613
254 5E5 0.8609
255 C0Y 0.8609
256 0SY 0.8609
257 5BX 0.8600
258 0OK 0.8600
259 HRM 0.8592
260 IMV 0.8592
261 6ZW 0.8591
262 1KN 0.8587
263 BGC GAL 0.8584
264 3GX 0.8577
265 LU2 0.8572
266 GLC IFM 0.8572
267 3AM 0.8571
268 HVE 0.8570
269 2GQ 0.8569
270 VCE 0.8566
271 RB1 0.8565
272 88R 0.8562
273 IMP 0.8561
274 P4L 0.8559
275 75G 0.8558
276 9E3 0.8556
277 WS6 0.8552
278 EF2 0.8550
279 BGC BMA 0.8547
280 BDJ 0.8547
281 3QI 0.8547
282 GLC BGC 0.8545
283 OVE 0.8541
284 B1T 0.8539
285 Y70 0.8535
286 2QV 0.8534
287 4E5 0.8534
288 MFR 0.8529
289 LJ3 0.8525
290 DIH 0.8525
291 5GP 0.8524
292 38E 0.8523
293 QME 0.8520
294 BMA BMA 0.8507
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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