Structure of PDB 8whq Chain A Binding Site BS02

Receptor Information

>8whq Chain A (length=382) 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
VGCMMYQSGGCGGFGKGNFSELFKSIEEYEKT

Ligand information

Ligand ID

WI9

InChI

InChI=1S/C24H22N2O5/c1-14-11-16(22(29)20-18(27)9-6-10-19(20)28)12-17-21(14)25(2)24(31)26(23(17)30)13-15-7-4-3-5-8-15/h3-5,7-8,11-12,27H,6,9-10,13H2,1-2H3

InChIKey

CACPGXABOZPVTI-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(cc2c1N(C(=O)N(C2=O)Cc3ccccc3)C)C(=O)C4=C(CCCC4=O)O
CACTVS 3.385	CN1C(=O)N(Cc2ccccc2)C(=O)c3cc(cc(C)c13)C(=O)C4=C(O)CCCC4=O

Formula

C24 H22 N2 O5

Name

1,8-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(phenylmethyl)quinazoline-2,4-dione

ChEMBL

DrugBank

ZINC

PDB chain

8whq Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8whq Crystal structure of AtHPPD-YH21398 complex
Resolution	1.695 Å
Binding residue (original residue number in PDB)	H226 S267 P280 Q293 H308 F381 F392 F419 G420 F424
Binding residue (residue number reindexed from 1)	H186 S219 P232 Q245 H260 F333 F344 F364 G365 F369
Annotation score	1

External links

PDB	RCSB:8whq, PDBe:8whq, PDBj:8whq
PDBsum	8whq
PubMed
UniProt	P93836\|HPPD_ARATH 4-hydroxyphenylpyruvate dioxygenase (Gene Name=HPD)

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