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Receptor
PDB id Resolution Class Description Source Keywords
1SQI 2.15 Å EC: 1.-.-.- STRUCTURAL BASIS FOR INHIBITOR SELECTIVITY REVEALED BY CRYSTAL STRUCTURES OF PLANT AND MAMMALIAN 4- H YDROXYPHENYLPYRUVATE DIOXYGENASES RATTUS NORVEGICUS RAT 4-HYDROXYPHENYLPYRUVATE DIOXYGENASE BIOSYNTHETIC PROTEIN
Ref.: STRUCTURAL BASIS FOR HERBICIDAL INHIBITOR SELECTIVITY REVEALED BY COMPARISON OF CRYSTAL STRUCTURES OF PLANT AND 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:1501;
B:1502;
Valid;
Valid;
none;
none;
ic50 < 20 nM
442.528 C23 H26 N2 O5 S Cc1c(...
FE A:1450;
A:1451;
B:1452;
B:1453;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
55.845 Fe [Fe+3...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1SQI 2.15 Å EC: 1.-.-.- STRUCTURAL BASIS FOR INHIBITOR SELECTIVITY REVEALED BY CRYSTAL STRUCTURES OF PLANT AND MAMMALIAN 4- H YDROXYPHENYLPYRUVATE DIOXYGENASES RATTUS NORVEGICUS RAT 4-HYDROXYPHENYLPYRUVATE DIOXYGENASE BIOSYNTHETIC PROTEIN
Ref.: STRUCTURAL BASIS FOR HERBICIDAL INHIBITOR SELECTIVITY REVEALED BY COMPARISON OF CRYSTAL STRUCTURES OF PLANT AND MAMMALIAN 4-HYDROXYPHENYLPYRUVATE DIOXYGENASES BIOCHEMISTRY V. 43 10414 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 318 families.
1 1SQI ic50 < 20 nM 869 C23 H26 N2 O5 S Cc1c(ccc(c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 1SQI ic50 < 20 nM 869 C23 H26 N2 O5 S Cc1c(ccc(c....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 1SQI ic50 < 20 nM 869 C23 H26 N2 O5 S Cc1c(ccc(c....
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 : 1SQI; Ligand: 869; Similar sites found with APoc: 123
This union binding pocket(no: 1) in the query (biounit: 1sqi.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1SIV PSI None
2 4YUS FMN 1.3089
3 4U03 GTP 1.52672
4 4U03 TLL 1.52672
5 1Y0G 8PP 1.57068
6 5YBN AKG 1.59236
7 5TKL G3H 1.78117
8 2A1L PCW 1.85185
9 5Z46 8XL 1.94175
10 1VA6 ADP 2.03562
11 1VA6 P2S 2.03562
12 5DRB 5FJ 2.06186
13 5Y72 DST 2.08955
14 1SGJ OAA 2.11268
15 4N2Z CTR 2.5
16 1O5R FR9 2.52809
17 3ZXR IQ1 2.54453
18 3ZXR P3S 2.54453
19 1SDW IYT 2.54777
20 6F9G PUT 2.80374
21 4MZU TYD 2.88462
22 2IGA XX2 3.0137
23 2IGA XX3 3.0137
24 2IGA XXP 3.0137
25 2B3B GLC 3.05344
26 1PN0 IPH 3.05344
27 1PN0 FAD 3.05344
28 2B3B BGC 3.05344
29 1YNH SUO 3.05344
30 6D61 4AA 3.07692
31 6FU4 HSM 3.18841
32 2Y7P SAL 3.21101
33 5E2N V14 3.42205
34 6F5W KG1 3.52304
35 1XIM XYL 3.56234
36 3U6W KIV 3.56234
37 1ZB6 GST 3.58306
38 1ZB6 DIN 3.58306
39 2ZI8 SDT 3.66667
40 5M90 JIF 3.81679
41 1P0Z FLC 3.81679
42 2YMZ LAT 3.84615
43 5D48 L96 3.94737
44 5INJ 6C7 4.07125
45 5V3D FCN 4.13793
46 1F1V DHY 4.33437
47 1QIN GIP 4.37158
48 1LGT BP3 4.3771
49 5H9Q TD2 4.51613
50 5BVS EIC 4.54545
51 5YJI 8WO 4.57746
52 5YJI SAH 4.57746
53 2NNQ T4B 4.58015
54 3NYC IAR 4.72441
55 3NYC FAD 4.72441
56 1I82 BGC BGC 4.7619
57 5TPU TYD 5.03597
58 5NFB 8VT 5.08906
59 1RKD ADP 5.17799
60 1RKD RIB 5.17799
61 1V7R CIT 5.37634
62 5UR6 8KM 5.52486
63 4MNS 2AX 5.66038
64 3QT6 2P0 5.72289
65 5NNW GCS 5.93607
66 3ZXE PGZ 6.01504
67 1FDQ HXA 6.10687
68 3VV1 GAL FUC 6.25
69 4USF 6UI 6.25
70 5YJF SAH 6.33803
71 5AIG VPR 6.4
72 1NKI PPF 6.66667
73 5HZ5 65X 6.71642
74 1WUB OTP 6.74157
75 3FW4 CAQ 6.74157
76 4ZU4 4TG 6.75676
77 4BVM VCA 6.76692
78 4BVM PLM 6.76692
79 5BU3 4W9 7.06522
80 4D06 NAR 7.06714
81 3RUG DB6 7.07071
82 3G08 FEE 7.07071
83 2QM9 TDZ 7.09677
84 4M1U A2G MBG 7.14286
85 2A4W BLM 7.24638
86 1VYF OLA 7.40741
87 1A78 TDG 7.46269
88 1EWF PC1 7.67544
89 5UWA 8ND 7.88177
90 5KD6 LBU 7.88804
91 5KD6 6C7 7.88804
92 3OYW TDG 8.20895
93 2P7Q GG6 8.27068
94 1Y7P RIP 8.52018
95 1KW6 BPY 8.90411
96 4B1L FRU 9.09091
97 3SM2 478 9.09091
98 2R5N TPP 9.41476
99 2R5N RP5 9.41476
100 3E85 BSU 9.49367
101 1ULE GLA GAL NAG 10
102 1NYW DAU 10.1523
103 3ZDS M8O 10.4326
104 5TPV TYD 10.4575
105 3HPY MCT 11.0032
106 4WVW SLT 11.1111
107 3AD8 PYC 11.1111
108 3AD8 FAD 11.1111
109 3WUD GLC GAL 12.5
110 5K21 6QF 13.4752
111 5HZ9 5M8 14.0741
112 4R3U 3HC 14.557
113 4R3U 3KK 14.557
114 2FB3 GTP 15
115 5DG2 GAL GLC 15.5556
116 5GLT BGC GAL NAG GAL 16.5493
117 4JH6 FCN 16.6667
118 2X34 UQ8 18.7845
119 4NJS G08 25.2525
120 3GM5 CIT 25.7862
121 5T2Z 017 26.2626
122 2R5V HHH 45.3782
123 3ZGJ RMN 49.8652
Pocket No.: 2; Query (leader) PDB : 1SQI; Ligand: 869; Similar sites found with APoc: 60
This union binding pocket(no: 2) in the query (biounit: 1sqi.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 3SCH TB6 1.51515
2 5YJS SAL 1.79487
3 3B1Q NOS 2.14724
4 3O2K DST 2.54453
5 5VAD 91Y 2.54453
6 2W92 NGT 2.54453
7 4XZ6 TMO 2.94985
8 2AG4 LP3 3.04878
9 4TR9 38D 3.05344
10 5EZ1 ICB 3.2491
11 3OZ2 OZ2 3.30789
12 2HZQ STR 3.44828
13 4QCK ASD 3.62694
14 3M3E GAL A2G NPO 3.72671
15 5GVL GI8 3.81679
16 5GVL PLG 3.81679
17 1DZT ATY 3.82514
18 4KYK IMN 4.34783
19 2D6M LBT 4.40252
20 3WG3 A2G GAL NAG FUC 4.49438
21 5ML3 DL3 4.69799
22 5EOB 5QQ 4.70219
23 5SVV FMN 5.10949
24 5BVT PAM 5.22388
25 3G5N PB2 5.34351
26 5K2M ADP 5.66038
27 6FE1 V14 5.83658
28 5YSQ INS 5.94406
29 5T9C G3P 5.97015
30 2XMY CDK 6.04027
31 3WV6 GAL BGC 6.08108
32 4WN5 MVC 6.08696
33 4D52 GXL 6.34921
34 4YSX E23 6.41026
35 4WUP 3UF 6.92308
36 2PA7 TYD 7.0922
37 4Y24 TD2 7.14286
38 5DQ8 FLF 7.5
39 5HA0 LTD 7.69231
40 3CH6 NAP 7.69231
41 3CH6 311 7.69231
42 4B1M FRU FRU 8.10811
43 4MA6 28E 8.28025
44 6MPT C30 8.74126
45 1SLT NDG GAL 9.70149
46 3FSM 2NC 9.85222
47 3ZDS HQ9 10.4326
48 3ZDS OMD 10.4326
49 2XOM GAL GAL GAL 10.5263
50 2GOO NDG 10.7843
51 3NV3 GAL NAG MAN 10.8696
52 4F7E 0SH 11.2245
53 2DW7 SRT 11.8252
54 2AGC DAO 14.1975
55 3LVW GSH 14.2494
56 5Z2L NDP 14.2857
57 2VAR KDF 15.016
58 3SCM LGN 16.4251
59 3VPB ADP 17.8571
60 4N7C AEF 20.4545
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