Receptor
PDB id Resolution Class Description Source Keywords
3NBW 2.34 Å EC: 2.7.1.3 X-RAY STRUCTURE OF KETOHEXOKINASE IN COMPLEX WITH A PYRAZOLE HOMO SAPIENS KETOHEXOKINASE TRANSFERASE TRANSFERASE-TRANSFERASE INHIBITCOMPLEX
Ref.: ELECTRON DENSITY GUIDED FRAGMENT-BASED LEAD DISCOVE KETOHEXOKINASE INHIBITORS. J.MED.CHEM. V. 53 7979 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:299;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:300;
B:299;
B:300;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
96.063 O4 S [O-]S...
TR4 A:301;
B:301;
 Valid;
Valid;
 none;
none;
 submit data
230.289 C11 H10 N4 S CSc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6W0Z 2.3 Å EC: 2.7.1.3 STRUCTURE OF KHK IN COMPLEX WITH COMPOUND 8 (2-[(1~{S},5~{R} [(2~{S})-2-METHYLAZETIDIN-1-YL]-6-(TRIFLUOROMETHYL)PYRIMIDIA ZABICYCLO[3.1.0]HEXAN-6-YL]ETHANOIC ACID) HOMO SAPIENS KETOHEXOKINASE TRANSFERASE
Ref.: DISCOVERY OF PF-06835919: A POTENT INHIBITOR OF KETOHEXOKINASE (KHK) FOR THE TREATMENT OF METABOLIC DISORDERS DRIVEN BY THE OVERCONSUMPTION OF FRUCTOSE J.MED.CHEM. V. 63 13546 2020
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6W0Z ic50 = 0.01 uM S6D C16 H19 F3 N4 O2 C[C@H]1CCN....
2 3NBW - TR4 C11 H10 N4 S CSc1c(c(n(....
3 5WBM Kd = 20 uM A4G C13 H18 N4 O Cc1c[nH]c2....
4 5WBO Kd = 62 uM A1Y C12 H15 N3 O Cc1cc(nc(c....
5 6W0X ic50 = 0.14 uM S6J C17 H19 F3 N4 O2 C[C@H]1[C@....
6 5WBQ ic50 = 1.48 uM A3J C16 H17 F3 N4 O CCc1cc2c([....
7 6W0N ic50 = 0.41 uM RYS C16 H19 F3 N4 O3 C[C@@]1(CC....
8 3NBV - FRU C6 H12 O6 C([C@@H]1[....
9 5WBZ ic50 = 0.39 uM A4J C16 H19 F3 N4 O3 C[C@@]1(CC....
10 3NC2 - QUZ C8 H6 N2 c1ccc2c(c1....
11 3NC9 ic50 = 330 nM TR3 C20 H22 N4 O S CSc1c2ccc(....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6W0Z ic50 = 0.01 uM S6D C16 H19 F3 N4 O2 C[C@H]1CCN....
2 3NBW - TR4 C11 H10 N4 S CSc1c(c(n(....
3 5WBM Kd = 20 uM A4G C13 H18 N4 O Cc1c[nH]c2....
4 5WBO Kd = 62 uM A1Y C12 H15 N3 O Cc1cc(nc(c....
5 6W0X ic50 = 0.14 uM S6J C17 H19 F3 N4 O2 C[C@H]1[C@....
6 5WBQ ic50 = 1.48 uM A3J C16 H17 F3 N4 O CCc1cc2c([....
7 6W0N ic50 = 0.41 uM RYS C16 H19 F3 N4 O3 C[C@@]1(CC....
8 3NBV - FRU C6 H12 O6 C([C@@H]1[....
9 5WBZ ic50 = 0.39 uM A4J C16 H19 F3 N4 O3 C[C@@]1(CC....
10 3NC2 - QUZ C8 H6 N2 c1ccc2c(c1....
11 3NC9 ic50 = 330 nM TR3 C20 H22 N4 O S CSc1c2ccc(....
12 2HW1 - FRU C6 H12 O6 C([C@@H]1[....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6W0Z ic50 = 0.01 uM S6D C16 H19 F3 N4 O2 C[C@H]1CCN....
2 3NBW - TR4 C11 H10 N4 S CSc1c(c(n(....
3 5WBM Kd = 20 uM A4G C13 H18 N4 O Cc1c[nH]c2....
4 5WBO Kd = 62 uM A1Y C12 H15 N3 O Cc1cc(nc(c....
5 6W0X ic50 = 0.14 uM S6J C17 H19 F3 N4 O2 C[C@H]1[C@....
6 5WBQ ic50 = 1.48 uM A3J C16 H17 F3 N4 O CCc1cc2c([....
7 6W0N ic50 = 0.41 uM RYS C16 H19 F3 N4 O3 C[C@@]1(CC....
8 3NBV - FRU C6 H12 O6 C([C@@H]1[....
9 5WBZ ic50 = 0.39 uM A4J C16 H19 F3 N4 O3 C[C@@]1(CC....
10 3NC2 - QUZ C8 H6 N2 c1ccc2c(c1....
11 3NC9 ic50 = 330 nM TR3 C20 H22 N4 O S CSc1c2ccc(....
12 2HW1 - FRU C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TR4; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 TR4 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: TR4; Similar ligands found: 283
No: Ligand Similarity coefficient
1 BQ5 0.9340
2 GF4 0.9326
3 6NZ 0.9320
4 B4O 0.9279
5 BPY 0.9182
6 V2Z 0.9167
7 4FF 0.9151
8 3Y7 0.9146
9 X6W 0.9141
10 MIL 0.9140
11 9FH 0.9122
12 MMJ 0.9115
13 BP7 0.9101
14 KWB 0.9089
15 3C5 0.9076
16 8NB 0.9064
17 4F8 0.9060
18 MUR 0.9054
19 FYR 0.9031
20 CNI 0.9029
21 PBQ 0.9015
22 RKV 0.9013
23 B2T 0.9004
24 FMQ 0.9004
25 L13 0.9004
26 KF5 0.9003
27 2D2 0.9001
28 2JM 0.8988
29 AED 0.8987
30 XDK 0.8984
31 BP3 0.8981
32 AH9 0.8976
33 BZE 0.8971
34 NAG 0.8962
35 AH3 0.8958
36 H70 0.8956
37 8NX 0.8956
38 S0G 0.8955
39 2GD 0.8948
40 BGU 0.8946
41 AVX 0.8939
42 50C 0.8939
43 92O 0.8926
44 0SY 0.8921
45 MXD 0.8916
46 3RP 0.8908
47 0NX 0.8908
48 56N 0.8906
49 5F8 0.8905
50 78Y 0.8898
51 AJD 0.8898
52 5P3 0.8897
53 1VK 0.8897
54 MPK 0.8893
55 X48 0.8890
56 8HH 0.8890
57 LJ3 0.8889
58 8D6 0.8884
59 QZ8 0.8883
60 RVE 0.8881
61 9H2 0.8881
62 MUK 0.8879
63 HKK 0.8878
64 YTX 0.8877
65 K80 0.8869
66 CC5 0.8867
67 5AD 0.8866
68 7L4 0.8865
69 96R 0.8858
70 F4K 0.8856
71 Q4G 0.8855
72 KW8 0.8855
73 FER 0.8854
74 L3L 0.8853
75 X0W 0.8853
76 WUB 0.8853
77 JP2 0.8852
78 AVA 0.8850
79 P9I 0.8844
80 SWX 0.8844
81 3DE 0.8842
82 TT4 0.8842
83 H4B 0.8840
84 MPV 0.8835
85 ZRK 0.8834
86 28A 0.8832
87 54E 0.8832
88 VXX 0.8829
89 M3E 0.8828
90 AH6 0.8828
91 A1Y 0.8825
92 6QF 0.8824
93 6FB 0.8821
94 S1D 0.8821
95 CH9 0.8820
96 ANC 0.8817
97 G14 0.8817
98 AY4 0.8815
99 F2W 0.8813
100 AKD 0.8810
101 FTV 0.8810
102 LNN 0.8806
103 S60 0.8804
104 P4L 0.8803
105 AUV 0.8802
106 H75 0.8802
107 ZZA 0.8801
108 DXK 0.8801
109 6J9 0.8796
110 V1T 0.8796
111 92G 0.8795
112 WVV 0.8795
113 RA7 0.8787
114 344 0.8786
115 L5D 0.8785
116 DNQ 0.8785
117 NDG 0.8784
118 F40 0.8782
119 W29 0.8779
120 N7I 0.8779
121 5FL 0.8779
122 0F9 0.8775
123 0LO 0.8773
124 2JK 0.8768
125 ONR 0.8767
126 2D3 0.8763
127 A7Q 0.8762
128 0OK 0.8762
129 F1X 0.8762
130 3QV 0.8756
131 SG2 0.8755
132 LL1 0.8754
133 E7S 0.8753
134 1ZC 0.8751
135 CK2 0.8747
136 L22 0.8746
137 EQW 0.8742
138 3VX 0.8741
139 X11 0.8740
140 L5V 0.8740
141 JSX 0.8739
142 D3G 0.8739
143 GNY 0.8738
144 428 0.8735
145 QME 0.8735
146 XCG 0.8733
147 7VP 0.8733
148 CK1 0.8730
149 5F5 0.8727
150 BNL 0.8727
151 UN3 0.8722
152 ABJ 0.8722
153 363 0.8721
154 DT7 0.8719
155 JRB 0.8718
156 LFQ 0.8716
157 OQC 0.8713
158 S98 0.8712
159 H2B 0.8711
160 2WU 0.8710
161 PRL 0.8708
162 IQQ 0.8706
163 IWT 0.8706
164 6ZW 0.8705
165 CPZ 0.8704
166 692 0.8703
167 ZAR 0.8700
168 CFK 0.8700
169 6SD 0.8696
170 54X 0.8693
171 TMG 0.8692
172 PJW 0.8689
173 MSR 0.8684
174 HQJ 0.8683
175 4GP 0.8683
176 HRM 0.8681
177 KW7 0.8680
178 HNL 0.8680
179 FQX 0.8680
180 5VL 0.8680
181 LNR 0.8677
182 1FL 0.8674
183 C53 0.8673
184 SNU 0.8673
185 1ER 0.8672
186 FF2 0.8671
187 GNM 0.8671
188 FZM 0.8669
189 QIV 0.8668
190 5I5 0.8663
191 KYN 0.8662
192 ERZ 0.8661
193 HNK 0.8660
194 ARP 0.8658
195 2J1 0.8657
196 89J 0.8656
197 0W1 0.8654
198 5E4 0.8653
199 AMR 0.8653
200 5B2 0.8651
201 PH2 0.8647
202 5V7 0.8647
203 DX7 0.8645
204 IL5 0.8645
205 BBY 0.8645
206 HBI 0.8645
207 DHC 0.8644
208 PZ8 0.8642
209 3VW 0.8639
210 PQS 0.8637
211 L1T 0.8637
212 7ZL 0.8637
213 WOE 0.8637
214 GJK 0.8635
215 DK1 0.8635
216 PPY 0.8634
217 5TZ 0.8634
218 SOV 0.8634
219 MPP 0.8632
220 IA2 0.8631
221 N2M 0.8631
222 0UL 0.8631
223 7R4 0.8631
224 LEL 0.8630
225 C93 0.8627
226 VC3 0.8624
227 3L1 0.8619
228 N8Z 0.8619
229 S0D 0.8618
230 6J3 0.8616
231 K44 0.8614
232 L03 0.8614
233 4AB 0.8613
234 LLT 0.8612
235 MUX 0.8607
236 DPT 0.8605
237 ODK 0.8605
238 LDC 0.8604
239 549 0.8602
240 JY4 0.8600
241 3ZB 0.8600
242 ALE 0.8599
243 GHM 0.8599
244 THM 0.8598
245 ZHA 0.8597
246 2J2 0.8597
247 G1P 0.8593
248 6PB 0.8593
249 OX2 0.8592
250 9CE 0.8590
251 KLV 0.8585
252 2LX 0.8583
253 5WT 0.8583
254 VBC 0.8582
255 ENO 0.8581
256 N91 0.8581
257 TWO 0.8581
258 ZRL 0.8575
259 B1J 0.8573
260 VM1 0.8572
261 0K7 0.8572
262 6DQ 0.8571
263 GNV 0.8567
264 JTA 0.8567
265 L46 0.8565
266 ZSP 0.8565
267 MR6 0.8560
268 LUM 0.8560
269 6P3 0.8553
270 BQ2 0.8553
271 KY3 0.8553
272 SQ4 0.8548
273 4I8 0.8547
274 K75 0.8546
275 C82 0.8537
276 5DE 0.8537
277 CDY 0.8537
278 J9Q 0.8537
279 4BY 0.8533
280 9PL 0.8529
281 UNJ 0.8517
282 XI7 0.8516
283 9ZE 0.8509
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6W0Z; Ligand: S6D; 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: 6w0z.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6W0Z; Ligand: S6D; 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: 6w0z.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback