Structure of PDB 7wjk Chain A Binding Site BS02

Receptor Information
>7wjk Chain A (length=381) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KNPKSDKFKVKRFHHIEFWCGDATNVARRFSWGLGMRFSAKSDLSTGNMV
HASYLLTSGDLRFLFTAPYSPSLSAGEIKPTTTASIPSFDHGSCRSFFSS
HGLGVRAVAIEVEDAESAFSISVANGAIPSSPPIVLNEAVTIAEVKLYGD
VVLRYVSYKAEFLPGFERVEDASSFPLDYGIRRLDHAVGNVPELGPALTY
VAGFTGFHQFAEFESGLNSAVLASNDEMVLLPINEPVHGTKRKSQIQTYL
EHNEGAGLQHLALMSEDIFRTLREMRKRSSIGGFDFMPSPPPTYYQNLKK
RVGDVLSDDQIKECEELGILVDRDDQGTLLQIFTKPLGDRPTIFIEIIQR
VGCMMYQSGGCGGFGKGNFSELFKSIEEYEK
Ligand information
Ligand ID0I7
InChIInChI=1S/C41H41BF2N7O6/c1-22-18-24(3)50-37(22)35(38-23(2)19-25(4)51(38)42(50,43)44)27-10-12-29(13-11-27)57-21-28-20-48(46-45-28)16-17-49-40(55)34-26(5)30(14-15-31(34)47(6)41(49)56)39(54)36-32(52)8-7-9-33(36)53/h8,10-15,18-20,35-36,52H,7,9,16-17,21H2,1-6H3/t36-/m0/s1
InChIKeyDQUNZZSKKMECFQ-BHVANESWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7B1(n2c(cc(c2C(c3n1c(cc3C)C)c4ccc(cc4)OCc5cn(nn5)CCN6C(=O)c7c(c(ccc7N(C6=O)C)C(=O)C8C(=O)CCC=C8O)C)C)C)(F)F
CACTVS 3.385CN1C(=O)N(CCn2cc(COc3ccc(cc3)C4c5n(c(C)cc5C)[B](F)(F)n6c(C)cc(C)c46)nn2)C(=O)c7c(C)c(ccc17)C(=O)[CH]8C(=CCCC8=O)O
OpenEye OEToolkits 2.0.7B1(n2c(cc(c2C(c3n1c(cc3C)C)c4ccc(cc4)OCc5cn(nn5)CCN6C(=O)c7c(c(ccc7N(C6=O)C)C(=O)[C@@H]8C(=O)CCC=C8O)C)C)C)(F)F
CACTVS 3.385CN1C(=O)N(CCn2cc(COc3ccc(cc3)C4c5n(c(C)cc5C)[B](F)(F)n6c(C)cc(C)c46)nn2)C(=O)c7c(C)c(ccc17)C(=O)[C@H]8C(=CCCC8=O)O
FormulaC41 H41 B F2 N7 O6
Name3-[2-[4-[[4-[2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-8-yl]phenoxy]methyl]-1,2,3-triazol-1-yl]ethyl]-1,5-dimethyl-6-[(1S)-2-oxidanyl-6-oxidanylidene-cyclohex-2-en-1-yl]carbonyl-quinazoline-2,4-dione
ChEMBL
DrugBank
ZINC
PDB chain7wjk Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7wjk Complex structure of AtHPPD-PyQ1
Resolution1.704 Å
Binding residue
(original residue number in PDB)		H226 S267 H308 M335 P336 F381 F419 N423 F424 L427
Binding residue
(residue number reindexed from 1)		H186 S219 H260 M287 P288 F333 F364 N368 F369 L372
Annotation score1
Enzymatic activity
Enzyme Commision number 1.13.11.27: 4-hydroxyphenylpyruvate dioxygenase.
Gene Ontology
Molecular Function
GO:0003868 4-hydroxyphenylpyruvate dioxygenase activity
GO:0005506 iron ion binding
GO:0016701 oxidoreductase activity, acting on single donors with incorporation of molecular oxygen
GO:0042802 identical protein binding
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity
Biological Process
GO:0006559 L-phenylalanine catabolic process
GO:0006572 tyrosine catabolic process
GO:0009072 aromatic amino acid metabolic process
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7wjk, PDBe:7wjk, PDBj:7wjk
PDBsum7wjk
PubMed
UniProtP93836|HPPD_ARATH 4-hydroxyphenylpyruvate dioxygenase (Gene Name=HPD)

[Back to BioLiP]