Receptor
PDB id Resolution Class Description Source Keywords
5WBM 2.16 Å EC: 2.7.1.3 STRUCTURE OF HUMAN KETOHEXOKINASE COMPLEXED WITH HITS FROM F SCREENING HOMO SAPIENS KETOHEXOKINASE FRAGMENT-BASED DRUG DISCOVERY SBDD TRANSFE
Ref.: DISCOVERY OF FRAGMENT-DERIVED SMALL MOLECULES FOR I INHIBITION OF KETOHEXOKINASE (KHK). J. MED. CHEM. V. 60 7835 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A4G A:301;
B:302;
B:301;
 Valid;
Valid;
Invalid;
 none;
none;
none;
 Kd = 20 uM
246.308 C13 H18 N4 O Cc1c[...
SO4 A:302;
B:303;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
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: A4G; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 A4G 1 1
2 XFE 0.606061 0.767857
Similar Ligands (3D)
Ligand no: 1; Ligand: A4G; Similar ligands found: 202
No: Ligand Similarity coefficient
1 ZYW 0.9446
2 ZYV 0.9396
3 ADN 0.9285
4 5E4 0.9229
5 DUR 0.9165
6 2KU 0.9154
7 EAJ 0.9152
8 5NB 0.9145
9 ELH 0.9135
10 6J9 0.9124
11 Q2R 0.9123
12 6J3 0.9112
13 2GD 0.9111
14 AOJ 0.9105
15 MN QAY 0.9093
16 5JT 0.9066
17 FLF 0.9055
18 DBQ 0.9043
19 XYP AHR 0.9040
20 TBN 0.9030
21 ID8 0.9027
22 WVV 0.9019
23 QUB 0.9017
24 AUV 0.9013
25 Q5M 0.8990
26 URI 0.8984
27 17C 0.8980
28 THM 0.8968
29 A4V 0.8967
30 EZN 0.8966
31 RAB 0.8955
32 NOS 0.8951
33 WOE 0.8948
34 3RQ 0.8943
35 9UL 0.8932
36 M02 0.8932
37 TI7 0.8929
38 GMP 0.8925
39 3WO 0.8920
40 3WN 0.8920
41 DTR 0.8915
42 SOV 0.8908
43 12R 0.8903
44 QKU 0.8891
45 TRP 0.8880
46 5AD 0.8875
47 3Y7 0.8875
48 1ER 0.8874
49 RUG 0.8868
50 R9G 0.8867
51 Z2T 0.8866
52 HA6 0.8862
53 ONZ 0.8859
54 NOC 0.8858
55 OX2 0.8856
56 PUR 0.8856
57 ITW 0.8851
58 XIF XYP 0.8848
59 IQQ 0.8848
60 BGC OXZ 0.8846
61 XEV 0.8846
62 A1Y 0.8845
63 AD3 0.8838
64 RFZ 0.8837
65 Z16 0.8837
66 GN6 0.8836
67 22L 0.8836
68 IFM BMA 0.8834
69 NCV 0.8834
70 7GP 0.8831
71 78P 0.8829
72 2FD 0.8828
73 HVE 0.8827
74 0Q2 0.8827
75 5C1 0.8826
76 MCY 0.8822
77 FC3 0.8822
78 IQS 0.8818
79 M01 0.8815
80 MG7 0.8811
81 CTN 0.8811
82 XYA 0.8810
83 XYP XIF 0.8809
84 8DA 0.8807
85 BDI 0.8803
86 B23 0.8798
87 2FA 0.8794
88 RPP 0.8794
89 GNG 0.8786
90 3AD 0.8785
91 X29 0.8784
92 1FL 0.8784
93 Q4G 0.8782
94 5FD 0.8780
95 5I5 0.8779
96 0DN 0.8775
97 9MR 0.8774
98 ARJ 0.8771
99 B2T 0.8770
100 FMB 0.8769
101 6CR 0.8768
102 L21 0.8766
103 D80 0.8766
104 159 0.8765
105 B4O 0.8764
106 FNA 0.8764
107 4GU 0.8762
108 3D1 0.8761
109 F01 0.8759
110 L5D 0.8759
111 CC5 0.8757
112 ZEA 0.8756
113 MTM 0.8754
114 DBS 0.8754
115 Z15 0.8753
116 Y3J 0.8750
117 MDR 0.8750
118 KP2 0.8750
119 AV4 0.8749
120 GPK 0.8747
121 IFM BGC 0.8744
122 JUO 0.8744
123 H35 0.8743
124 Z57 0.8742
125 GPU 0.8739
126 GPQ 0.8737
127 3AK 0.8737
128 1DA 0.8734
129 IKY 0.8733
130 FTU 0.8733
131 145 0.8730
132 DK4 0.8725
133 MTH 0.8725
134 NIY 0.8722
135 6GP 0.8722
136 MTA 0.8719
137 27M 0.8715
138 W29 0.8712
139 BGC Z9D 0.8709
140 NNR 0.8709
141 7D7 0.8709
142 AEY 0.8702
143 CCV 0.8698
144 CKI 0.8697
145 5BT 0.8695
146 1SF 0.8694
147 LM7 0.8692
148 5N5 0.8690
149 PRH 0.8690
150 HPR 0.8690
151 AKD 0.8690
152 581 0.8689
153 CJZ 0.8686
154 AJD 0.8685
155 FC2 0.8682
156 4E5 0.8679
157 3B4 0.8679
158 8HG 0.8678
159 XG1 0.8673
160 IMB 0.8672
161 2GE 0.8672
162 5F1 0.8672
163 S0I 0.8671
164 4A1 0.8667
165 3IL 0.8661
166 683 0.8659
167 FHI 0.8658
168 AZC 0.8657
169 TMC 0.8652
170 FCD 0.8651
171 BIE 0.8648
172 QTS 0.8642
173 MEX 0.8641
174 X6P 0.8640
175 C9E 0.8638
176 MCF 0.8638
177 TIZ 0.8633
178 EFX 0.8633
179 3RP 0.8629
180 64I 0.8625
181 IMQ 0.8623
182 5AE 0.8623
183 EYY 0.8622
184 A4D 0.8620
185 SA0 0.8620
186 3IB 0.8613
187 B86 0.8609
188 4NR 0.8607
189 DIF 0.8605
190 SNB 0.8588
191 BGC BGC 0.8588
192 7ZL 0.8587
193 EYA 0.8585
194 BIO 0.8562
195 C0Y 0.8557
196 2TU 0.8557
197 IOP 0.8556
198 2LX 0.8555
199 CJB 0.8551
200 KYN 0.8536
201 DKX 0.8525
202 TCC 0.8512
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
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