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 280 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 247 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 177 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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1sqi.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1SQI; Ligand: 869; Similar sites found: 61
This union binding pocket(no: 2) in the query (biounit: 1sqi.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3B1Q NOS 0.03057 0.40172 2.14724
2 1O5R FR9 0.008439 0.42026 2.52809
3 3O2K DST 0.006212 0.4274 2.54453
4 2IGA XX3 0.001354 0.43712 3.0137
5 2B3B GLC 0.004041 0.4316 3.05344
6 2B3B BGC 0.005511 0.425 3.05344
7 1PN0 IPH 0.02621 0.41247 3.05344
8 5EW9 5VC 0.01639 0.44579 3.32103
9 4QJP V1F 0.005986 0.41893 3.42205
10 2HZQ STR 0.005315 0.43228 3.44828
11 1ZB6 GST 0.0009564 0.46213 3.58306
12 1ZB6 DIN 0.005395 0.42546 3.58306
13 4QCK ASD 0.006015 0.41002 3.62694
14 5GVL GI8 0.02039 0.41037 3.81679
15 5GVL PLG 0.02039 0.41037 3.81679
16 1DZT ATY 0.02502 0.40012 3.82514
17 2YMZ LAT 0.002913 0.41866 3.84615
18 5D48 L96 0.005271 0.42302 3.94737
19 5V3D FCN 0.00003957 0.43099 4.13793
20 4KYK IMN 0.01154 0.40497 4.34783
21 3WG3 A2G GAL NAG FUC 0.01092 0.41043 4.49438
22 5BVS EIC 0.00737 0.40222 4.54545
23 2NNQ T4B 0.006846 0.43147 4.58015
24 5ML3 DL3 0.0212 0.40663 4.69799
25 5EOB 5QQ 0.04717 0.40096 4.70219
26 1I82 BGC BGC 0.02164 0.40259 4.7619
27 4Q0L V14 0.01314 0.40312 4.94297
28 5SVV FMN 0.009574 0.40293 5.10949
29 4MNS 2AX 0.01641 0.42112 5.66038
30 2XMY CDK 0.02247 0.42336 6.04027
31 4WN5 MVC 0.0111 0.4034 6.08696
32 1FDQ HXA 0.00547 0.42518 6.10687
33 4USF 6UI 0.005809 0.41794 6.25
34 5AIG VPR 0.004846 0.42297 6.4
35 1NKI PPF 0.00004599 0.45517 6.66667
36 1WUB OTP 0.01031 0.42677 6.74157
37 3FW4 CAQ 0.01079 0.40709 6.74157
38 4BVM VCA 0.003565 0.42598 6.76692
39 4BVM PLM 0.003563 0.42421 6.76692
40 4D06 NAR 0.00332 0.42561 7.06714
41 3G08 FEE 0.02096 0.41957 7.07071
42 2A4W BLM 0.001673 0.44925 7.24638
43 1VYF OLA 0.002092 0.43831 7.40741
44 5DQ8 FLF 0.008677 0.40992 7.5
45 5HA0 LTD 0.006983 0.41735 7.69231
46 3CH6 NAP 0.04475 0.40788 7.69231
47 3CH6 311 0.04475 0.40788 7.69231
48 2P7Q GG6 0.0000236 0.46632 8.27068
49 3FSM 2NC 0.02549 0.40069 9.85222
50 1ULE GLA GAL NAG 0.001141 0.4687 10
51 3HPY MCT 0.01432 0.4091 11.0032
52 4EIP K2C 0.03784 0.40292 11.4504
53 4EIP FAD 0.03784 0.40292 11.4504
54 2DW7 SRT 0.01632 0.40185 11.8252
55 5HZ9 5M8 0.002831 0.41378 14.0741
56 2AGC DAO 0.01325 0.40631 14.1975
57 3LVW GSH 0.02652 0.40089 14.2494
58 5DG2 GAL GLC 0.001018 0.44313 15.5556
59 4JH6 FCN 0.00001307 0.55328 16.6667
60 2R5V HHH 0.0000123 0.53904 45.3782
61 3ZGJ RMN 0.000006776 0.57611 49.8652
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