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Receptor
PDB id Resolution Class Description Source Keywords
1TFZ 1.8 Å EC: 1.13.11.27 STRUCTURAL BASIS FOR HERBICIDAL INHIBITOR SELECTIVITY REVEAL COMPARISON OF CRYSTAL STRUCTURES OF PLANT AND MAMMALIAN 4- H YDROXYPHENYLPYRUVATE DIOXYGENASES ARABIDOPSIS THALIANA ARABIDOPSIS THALIANA 4-HYDROXYPHENYLPYRUVATE DIOXYGENASE HATHPPD OXIDOREDUCTASE
Ref.: STRUCTURAL BASIS FOR HERBICIDAL INHIBITOR SELECTIVI REVEALED BY COMPARISON OF CRYSTAL STRUCTURES OF PLA MAMMALIAN 4-HYDROXYPHENYLPYRUVATE DIOXYGENASES BIOCHEMISTRY V. 43 10414 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
869 A:551;
Valid;
none;
ic50 = 7 nM
442.528 C23 H26 N2 O5 S Cc1c(...
FE A:425;
Part of Protein;
none;
submit data
55.845 Fe [Fe+3...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1TFZ 1.8 Å EC: 1.13.11.27 STRUCTURAL BASIS FOR HERBICIDAL INHIBITOR SELECTIVITY REVEAL COMPARISON OF CRYSTAL STRUCTURES OF PLANT AND MAMMALIAN 4- H YDROXYPHENYLPYRUVATE DIOXYGENASES ARABIDOPSIS THALIANA ARABIDOPSIS THALIANA 4-HYDROXYPHENYLPYRUVATE DIOXYGENASE HATHPPD OXIDOREDUCTASE
Ref.: STRUCTURAL BASIS FOR HERBICIDAL INHIBITOR SELECTIVI REVEALED BY COMPARISON OF CRYSTAL STRUCTURES OF PLA MAMMALIAN 4-HYDROXYPHENYLPYRUVATE DIOXYGENASES BIOCHEMISTRY V. 43 10414 2004
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1TFZ ic50 = 7 nM 869 C23 H26 N2 O5 S Cc1c(ccc(c....
2 1TG5 ic50 = 12 nM 645 C21 H19 Cl3 N2 O4 S CC(C)(C)n1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1TFZ ic50 = 7 nM 869 C23 H26 N2 O5 S Cc1c(ccc(c....
2 1TG5 ic50 = 12 nM 645 C21 H19 Cl3 N2 O4 S CC(C)(C)n1....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1TFZ ic50 = 7 nM 869 C23 H26 N2 O5 S Cc1c(ccc(c....
2 1TG5 ic50 = 12 nM 645 C21 H19 Cl3 N2 O4 S CC(C)(C)n1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 869; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 869 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1TFZ; Ligand: 869; Similar sites found with APoc: 122
This union binding pocket(no: 1) in the query (biounit: 1tfz.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 2BOS GLA GAL None
2 2BOS GLA GAL GLC None
3 2YJ0 420 None
4 5KD6 6C7 1.19332
5 1ZM1 BGC BGC BGC 1.24481
6 1OKE BOG 1.65094
7 4YUS FMN 1.83246
8 5XWV 8H6 1.88679
9 1E4I NFG 2.12264
10 3NB0 G6P 2.12264
11 5DGR GCS 2.12264
12 6F9G PUT 2.18069
13 2IGA XX3 2.19178
14 2IGA XX2 2.19178
15 2IGA XXP 2.19178
16 1CHM CMS 2.24439
17 2B3B GLC 2.25
18 2B3B BGC 2.25
19 5EPO TUD 2.29008
20 2ZI8 SDT 2.33333
21 5A67 3PO 2.35849
22 3A16 PXO 2.41287
23 6F5W KG1 2.43902
24 3HPY MCT 2.589
25 5WS9 ATP 2.59434
26 3GXO MQA 2.71003
27 5DRB 5FJ 2.74914
28 3ZDS M8O 2.83019
29 5JSP DQY 2.98507
30 2WPB ZZI 3.06604
31 5GVL GI8 3.16742
32 5GVL PLG 3.16742
33 1GUI BGC BGC BGC BGC BGC BGC 3.22581
34 4XZ6 TMO 3.24484
35 1ZB6 GST 3.25733
36 1ZB6 DIN 3.25733
37 4N7C AEF 3.40909
38 4XJ6 GH3 3.4398
39 4WVW SLT 3.47222
40 5OKL PAM 3.53774
41 5UMY TNN 3.57143
42 5INJ 6C7 3.7037
43 1GT4 UNA 3.77358
44 3N29 GOL 3.82775
45 4JGX PLM 3.87597
46 2WL9 MBD 3.93443
47 3DXW ICC 4.00943
48 4TWL ASC 4.06504
49 4H6B 10Y 4.10256
50 5C8W PCG 4.1958
51 4QPW XYP XYP XYP 4.22535
52 4FFG 0U8 4.24528
53 2ARC ARA 4.26829
54 1F1V DHY 4.33437
55 4M1U A2G MBG 4.3771
56 4QCK ASD 4.40415
57 1KW6 BPY 4.45205
58 4MA6 28E 4.4586
59 2P7Q GG6 4.51128
60 2HZQ STR 4.5977
61 3WW2 LPK 4.6875
62 3WW2 SF6 4.6875
63 2XMY CDK 4.69799
64 1I7E IBS 4.90566
65 1Y7P RIP 4.93274
66 6EWZ GTP 5.06329
67 2ZCQ B65 5.11945
68 2BHW XAT 5.17241
69 1O5R FR9 5.33708
70 6FA4 D1W 5.78035
71 5M90 JIF 5.89623
72 1IS3 LAT 5.92593
73 3UUD EST 5.9761
74 2Z93 END 6.10329
75 5A7V MAN 6.18557
76 2JIG PD2 6.25
77 5VGS 9A7 6.36943
78 1A78 TDG 6.71642
79 3OYW TDG 6.71642
80 5N1P 8GK 6.79612
81 4YSX E23 6.91489
82 5KEW 6SB 6.94444
83 2B1Q TRE 6.96721
84 5I0U DCY 7
85 5NBW 8SK 7.07547
86 5V3D FCN 7.58621
87 1P0Z FLC 7.63359
88 1LGT BP3 8.08081
89 3RUG DB6 8.08081
90 5Z46 GST 8.09062
91 4KYK IMN 8.15217
92 4MNS 2AX 8.1761
93 1QIN GIP 8.19672
94 1J3R 6PG 8.42105
95 1T66 FLU 8.63636
96 5AIG VPR 8.8
97 4JH6 FCN 9.42029
98 1NKI PPF 9.62963
99 3MA0 XYP 9.90415
100 3VV1 GAL FUC 10
101 3TL1 JRO 10.0629
102 5YSQ INS 10.1399
103 4Y24 TD2 10.3896
104 5OO5 UUA 10.4839
105 2VAR KDF 10.6132
106 3WG3 A2G GAL NAG FUC 10.6742
107 5TPU TYD 10.7914
108 5TPV TYD 11.1111
109 4F7E 0SH 11.2245
110 4MZU TYD 11.5385
111 3E85 BSU 12.6582
112 2GOO NDG 12.7451
113 3RMK BML 13.253
114 2A4W BLM 14.4928
115 1ULE GLA GAL NAG 14.6667
116 5MWE TCE 14.8148
117 2FB3 GTP 20.2941
118 2Y69 CHD 21.6495
119 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 23.6842
120 3GM5 CIT 27.673
121 3ZGJ RMN 35.31
122 2R5V HHH 38.9356
Pocket No.: 2; Query (leader) PDB : 1TFZ; Ligand: 869; 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: 1tfz.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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