Structure of PDB 8ecg Chain A Binding Site BS01

Receptor Information
>8ecg Chain A (length=357) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RAASIRREALQRRSIEGLPLDGFDYMPVGYIQIPVGIAGPLLLDGYEYSV
PMATTEGCLVASTNRGCKAMFISGGATSTVLKDGMTRAPVVRFASARRAS
ELKFFLENPENFDTLAVVFNRSSRFARLQSVKCTIAGKNAYVRFCCSTGD
AMGMNMVSKGVQNVLEYLTDDFPDMDVIGISGNFCSDKKPAAVNWIEGRG
KSVVCEAVIRGEIVNKVLKTSVAALVELNMLKNLAGSAVAGSLGGFNAHA
SNIVSAVFIATGQDPAQNVESSQCITMMEAINDGKDIHISVTMPSIEVGT
VGGGTQLASQSACLNLLGVKGASTESPGMNARRLATIVAGAVLAGELSLM
SAIAAGQ
Ligand information
Ligand IDPV9
InChIInChI=1S/C25H24FNO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31)/b12-11+/t18-,19-/m1/s1
InChIKeyVGYFMXBACGZSIL-MCBHFWOFSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)CC(O)CC(O)/C=C/c1c(c2ccccc2nc1C1CC1)c1ccc(F)cc1
CACTVS 3.385O[CH](C[CH](O)C=Cc1c(nc2ccccc2c1c3ccc(F)cc3)C4CC4)CC(O)=O
CACTVS 3.385O[C@H](C[C@H](O)/C=C/c1c(nc2ccccc2c1c3ccc(F)cc3)C4CC4)CC(O)=O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c(c(n2)C3CC3)C=CC(CC(CC(=O)O)O)O)c4ccc(cc4)F
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c(c(n2)C3CC3)/C=C/[C@H](C[C@H](CC(=O)O)O)O)c4ccc(cc4)F
FormulaC25 H24 F N O4
NamePitavastatin;
(3R,5S,6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
ChEMBLCHEMBL1201753
DrugBankDB08860
ZINCZINC000001534965
PDB chain8ecg Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8ecg A fungal tolerance trait and selective inhibitors proffer HMG-CoA reductase as a herbicide mode-of-action.
Resolution2.13 Å
Binding residue
(original residue number in PDB)		R296 I389 S390 D396 K397
Binding residue
(residue number reindexed from 1)		R87 I180 S181 D187 K188
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.1.34: hydroxymethylglutaryl-CoA reductase (NADPH).
Gene Ontology
Molecular Function
GO:0004420 hydroxymethylglutaryl-CoA reductase (NADPH) activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
Biological Process
GO:0008299 isoprenoid biosynthetic process
GO:0015936 coenzyme A metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:8ecg, PDBe:8ecg, PDBj:8ecg
PDBsum8ecg
PubMed36137996
UniProtP14891|HMDH1_ARATH 3-hydroxy-3-methylglutaryl-coenzyme A reductase 1 (Gene Name=HMG1)

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