Structure of PDB 7dlw Chain A Binding Site BS01

Receptor Information
>7dlw Chain A (length=410) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NVELSRVAVSDTHGEDSPYFAGWKAYDENPYDESHNPSGVIQMGLAENQV
SFDLLETYFRENALFQDYHGLKTFRQAMASFMEQIRGGKARFDPDRIVLT
AGATAANELLTFILADPNDALLVPTPYYPGFDRDLRWRTGVKIVPIHCDS
SNHFQITPEALESAYQTARDANIRVRGVLITNPSNPLGATVQKKVLEDLL
DFCVRKNIHLVSDEIYSGSVFHASEFTSVAEIVENIDDVSVKERVHIVYS
LSKDLGLPGFRVGTIYSYNDNVVRTARRMSSFTLVSSQTQHMLASMLSDE
EFTEKYIRINRERLRRRYDTIVEGLKKAGIECLKGNAGLFCWMNLGFLLE
KKTKDGELQLWDVILKELNLNISPGSSCHCSEVGWFRVCFANMSENTLEI
ALKRIHEFMD
Ligand information
Ligand IDPPG
InChIInChI=1S/C14H20N3O8P/c1-9-13(18)11(10(6-16-9)8-25-26(21,22)23)7-17-12(14(19)20)2-4-24-5-3-15/h2,4,6,18H,3,5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/b4-2+,17-12+
InChIKeyOBCQKAZQAHYUOZ-CALQLVRRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)CN=C(C=COCCN)C(=O)O)O
ACDLabs 12.01O=P(O)(O)OCc1cnc(c(O)c1C/N=C(\C=C\OCCN)C(=O)O)C
CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(CN=C(\C=C\OCCN)C(O)=O)c1O
CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(CN=C(C=COCCN)C(O)=O)c1O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C(\C=C\OCCN)/C(=O)O)O
FormulaC14 H20 N3 O8 P
Name(2E,3E)-4-(2-aminoethoxy)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]but-3-enoic acid
ChEMBL
DrugBankDB03287
ZINCZINC000098209316
PDB chain7dlw Chain A Residue 1001 [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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PDB7dlw Dual activities of ACC synthase: Novel clues regarding the molecular evolution of ACS genes.
Resolution2.19 Å
Binding residue
(original residue number in PDB)		Y33 W37 L59 A60 G134 A135 T136 Y160 N217 D245 I247 Y248 S282 S284 K285 R293 R419
Binding residue
(residue number reindexed from 1)		Y19 W23 L45 A46 G102 A103 T104 Y128 N185 D213 I215 Y216 S250 S252 K253 R261 R387
Annotation score1
Enzymatic activity
Enzyme Commision number 4.4.1.14: 1-aminocyclopropane-1-carboxylate synthase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0005515 protein binding
GO:0016829 lyase activity
GO:0016847 1-aminocyclopropane-1-carboxylate synthase activity
GO:0030170 pyridoxal phosphate binding
GO:0042802 identical protein binding
Biological Process
GO:0009058 biosynthetic process
GO:0009693 ethylene biosynthetic process
GO:0009835 fruit ripening
GO:0042218 1-aminocyclopropane-1-carboxylate biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7dlw, PDBe:7dlw, PDBj:7dlw
PDBsum7dlw
PubMed34757795
UniProtQ9STR4|1A17_ARATH 1-aminocyclopropane-1-carboxylate synthase 7 (Gene Name=ACS7)

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