Structure of PDB 1m7y Chain A Binding Site BS01

Receptor Information
>1m7y Chain A (length=424) Species: 3750 (Malus domestica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLSRNATSSYFLGWQEYEKNPYHEVHNTNGIIQMGLAENQLCFDLLESWL
AKNPEAAAFKKNGESIFAELALFQDYHGLPAFKKAMVDFMAEIRGNKVTF
DPNHLVLTAGATSANETFIFCLADPGEAVLIPTPYYPGFDRDLKWRTGVE
IVPIHCTSSNGFQITETALEEAYQEAEKRNLRVKGVLVTNPSNPLGTTMT
RNELYLLLSFVEDKGIHLISDEIYSGTAFSSPSFISVMEVLKDRNCDENS
EVWQRVHVVYSLSKDLGLPGFRVGAIYSNDDMVVAAATKMSSFGLVSSQT
QHLLSAMLSDKKLTKNYIAENHKRLKQRQKKLVSGLQKSGISCLNGNAGL
FCWVDMRHLLRSNTFEAEMELWKKIVYEVHLNISPGSSCHCTEPGWFRVC
FANLPERTLDLAMQRLKAFVGEYY
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 chain1m7y Chain A Residue 600 [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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PDB1m7y Apple 1-Aminocyclopropane-1-carboxylate Synthase in Complex with the Inhibitor L-Aminoethoxyvinylglycine
Resolution1.6 Å
Binding residue
(original residue number in PDB)		Y19 W23 L45 A46 E47 G119 A120 T121 Y145 N202 D230 I232 Y233 S270 S272 K273 R281 R407
Binding residue
(residue number reindexed from 1)		Y10 W14 L36 A37 E38 G110 A111 T112 Y136 N193 D221 I223 Y224 S261 S263 K264 R272 R398
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=10.96,Kd=0.011nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y145 D230 I232 K273
Catalytic site (residue number reindexed from 1) Y136 D221 I223 K264
Enzyme Commision number 1.4.-.-
4.4.1.14: 1-aminocyclopropane-1-carboxylate synthase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0008483 transaminase activity
GO:0016491 oxidoreductase activity
GO:0016829 lyase activity
GO:0016847 1-aminocyclopropane-1-carboxylate synthase activity
GO:0030170 pyridoxal phosphate binding
Biological Process
GO:0006520 amino acid metabolic 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:1m7y, PDBe:1m7y, PDBj:1m7y
PDBsum1m7y
PubMed12228256
UniProtP37821|1A1C_MALDO 1-aminocyclopropane-1-carboxylate synthase (Gene Name=ACS-1)

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