Receptor
PDB id Resolution Class Description Source Keywords
3NC9 2.4 Å EC: 2.7.1.3 X-RAY STRUCTURE OF KETOHEXOKINASE COMPLEXED WITH AN INDAZOLE 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
SO4 B:301;
B:302;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
TR3 B:299;
B:300;
Valid;
Valid;
none;
none;
ic50 = 330 nM
366.48 C20 H22 N4 O S CSc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3NC9 2.4 Å EC: 2.7.1.3 X-RAY STRUCTURE OF KETOHEXOKINASE COMPLEXED WITH AN INDAZOLE HOMO SAPIENS KETOHEXOKINASE TRANSFERASE TRANSFERASE-TRANSFERASE INHIBITCOMPLEX
Ref.: ELECTRON DENSITY GUIDED FRAGMENT-BASED LEAD DISCOVE KETOHEXOKINASE INHIBITORS. J.MED.CHEM. V. 53 7979 2010
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3NBW - TR4 C11 H10 N4 S CSc1c(c(n(....
2 5WBM Kd = 20 uM A4G C13 H18 N4 O Cc1c[nH]c2....
3 5WBO Kd = 62 uM A1Y C12 H15 N3 O Cc1cc(nc(c....
4 5WBQ ic50 = 1.48 uM A3J C16 H17 F3 N4 O CCc1cc2c([....
5 3NBV - FRU C6 H12 O6 C([C@@H]1[....
6 5WBZ ic50 = 0.34 uM A4J C16 H19 F3 N4 O3 C[C@@]1(CC....
7 3NC2 - QUZ C8 H6 N2 c1ccc2c(c1....
8 3NC9 ic50 = 330 nM TR3 C20 H22 N4 O S CSc1c2ccc(....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2HW1 - FRU C6 H12 O6 C([C@@H]1[....
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 5WBQ ic50 = 1.48 uM A3J C16 H17 F3 N4 O CCc1cc2c([....
6 3NBV - FRU C6 H12 O6 C([C@@H]1[....
7 5WBZ ic50 = 0.34 uM A4J C16 H19 F3 N4 O3 C[C@@]1(CC....
8 3NC2 - QUZ C8 H6 N2 c1ccc2c(c1....
9 3NC9 ic50 = 330 nM TR3 C20 H22 N4 O S CSc1c2ccc(....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2HW1 - FRU C6 H12 O6 C([C@@H]1[....
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 5WBQ ic50 = 1.48 uM A3J C16 H17 F3 N4 O CCc1cc2c([....
6 3NBV - FRU C6 H12 O6 C([C@@H]1[....
7 5WBZ ic50 = 0.34 uM A4J C16 H19 F3 N4 O3 C[C@@]1(CC....
8 3NC2 - QUZ C8 H6 N2 c1ccc2c(c1....
9 3NC9 ic50 = 330 nM TR3 C20 H22 N4 O S CSc1c2ccc(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TR3; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 TR3 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3NC9; Ligand: TR3; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3nc9.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3NC9; Ligand: TR3; Similar sites found: 92
This union binding pocket(no: 2) in the query (biounit: 3nc9.bio1) has 39 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5N9X THR 0.04858 0.41016 1.27796
2 4YG0 GAL NAG GAL BGC 0.03336 0.41662 1.82927
3 4ZH7 FUC GAL NAG GAL FUC 0.03773 0.40598 2.23642
4 5FPN KYD 0.01371 0.40497 2.23642
5 5D9G GLU ASN LEU TYR PHE GLN 0.02201 0.42221 2.43902
6 1LVG ADP 0.04471 0.40942 2.52525
7 2DC1 CIT 0.03402 0.41663 2.54237
8 1TRD PGH 0.03386 0.40498 2.55591
9 4MGA 27L 0.03569 0.41556 2.7451
10 2PHF MAN MAN BMA MAN 0.01459 0.43176 2.77778
11 2PHX MAN MAN 0.04231 0.41088 2.77778
12 4TV1 36M 0.04021 0.41198 2.78884
13 4OW0 S88 0.02332 0.4236 2.8754
14 4OVZ P85 0.03117 0.41797 2.8754
15 3ZZH NLG 0.04629 0.40481 2.9316
16 4Z7X 3CX 0.01606 0.43532 2.94118
17 3UIE ANP 0.0259 0.40756 3
18 1UYY BGC BGC 0.04198 0.41094 3.05344
19 4JWK CTN 0.03033 0.41731 3.10881
20 2X0K PPV 0.02716 0.40186 3.19489
21 2B1N LYS ALA SER VAL GLY 0.02081 0.42351 3.25203
22 1JS8 MAN MAN BMA 0.01707 0.4274 3.51438
23 1JJV ATP 0.02735 0.42383 3.8835
24 4U00 ADP 0.02807 0.42034 4.09836
25 3DRW AMP 0.0000206 0.57522 4.15335
26 4R08 URI 0.02655 0.40701 4.15335
27 4XUB 43D 0.04363 0.40265 4.2735
28 5L3S G 0.0244 0.43039 4.36242
29 3TL1 JRO 0.03968 0.41229 4.40252
30 5MES 7LT 0.0149 0.42323 4.42478
31 4P6G 2FZ 0.04811 0.4004 4.42478
32 1SW0 PGA 0.01911 0.41772 4.43548
33 3N6M GTP 0.03107 0.41417 4.47284
34 3SHR CMP 0.03137 0.41021 4.68227
35 5FYR INS 0.00869 0.45296 4.69799
36 4K7O EKZ 0.01732 0.43724 4.7619
37 1XPJ TLA 0.007851 0.4216 4.7619
38 2OG2 MLI 0.04659 0.40394 4.79233
39 2YPI PGA 0.02791 0.41287 4.8583
40 2WEI VGG 0.03404 0.4016 4.87805
41 1UA4 BGC 0.0000007219 0.66006 5.11182
42 1UA4 GLC 0.0000007219 0.66006 5.11182
43 1GC5 ADP 0.0001383 0.52615 5.11182
44 1UA4 AMP 0.0005196 0.49179 5.11182
45 4XF6 INS 0.0000002319 0.55289 5.12821
46 4XF6 LIP 0.0000002319 0.55289 5.12821
47 4XF6 ADP 0.0000001997 0.54645 5.12821
48 1R6N 434 0.04425 0.40934 5.21327
49 2I6A 5I5 0.0002279 0.49417 5.43131
50 2ZJ5 ADP 0.03352 0.41892 5.43131
51 2J5B TYE 0.01384 0.43783 5.7508
52 3TAO PGH 0.02573 0.41472 5.7508
53 3V2U ATP 0.01418 0.40477 5.7508
54 4C5N PXL 0.0001075 0.45837 5.7971
55 4C5N ACP 0.0003982 0.44008 5.7971
56 2J5V PCA 0.007207 0.45398 6.07029
57 5ERM 210 0.03378 0.41617 6.07029
58 4J0Q GDP 0.04099 0.40768 6.38978
59 1VHT BA3 0.01389 0.42108 6.42202
60 1DQN IMU 0.04412 0.40595 6.52174
61 4JLS 3ZE 0.04337 0.41105 6.57895
62 2OG7 AHB 0.04864 0.40755 6.70927
63 4XDA RIB 0.0000000004415 0.6648 6.79612
64 4XDA ADP 0.0000000004415 0.6648 6.79612
65 4RW3 IPD 0.02717 0.41731 6.95364
66 4ZVF GAV 0.03548 0.40394 6.97674
67 1GKZ ADP 0.02386 0.40005 7.02875
68 2C3H GLC GLC 0.02483 0.42725 7.14286
69 5V4R MGT 0.02257 0.41282 7.34824
70 3U6B GDP 0.03766 0.40966 7.66773
71 2HCJ GDP 0.04647 0.40472 7.66773
72 1M26 GAL A2G 0.03869 0.40322 8.27068
73 3B1Q NOS 0.00002106 0.54808 8.28221
74 2ABS ACP 0.0000002647 0.52933 8.30671
75 5F90 GLA GAL 0.02143 0.42622 8.33333
76 2BVN GNP 0.02547 0.40469 8.94569
77 3O01 DXC 0.009622 0.42973 9.41558
78 2ZL4 ALA ALA ALA ALA 0.03355 0.41833 9.69388
79 1Q19 SSC 0.01203 0.43577 9.90415
80 3O5N BR0 0.02058 0.4039 10.7143
81 1SBR VIB 0.04417 0.40971 12
82 5H9Q TD2 0.0422 0.4065 12.9032
83 5N8V KZZ 0.04708 0.40442 13.0435
84 3OTX AP5 0.0000003683 0.54998 14.0575
85 2NUN ADP 0.04885 0.40354 15.016
86 2JG1 ANP 0.0000004595 0.60566 19.1693
87 2JGV ADP 0.00001362 0.59246 19.1693
88 2JG1 TA6 0.0003343 0.5126 19.1693
89 3P13 RIP 0.0327 0.40187 20.1389
90 2C49 ANP 0.0000001008 0.63512 41.3907
91 2C49 ADN 0.0004183 0.48651 41.3907
92 3LOO B4P 0.0000000017 0.62542 41.853
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