Structure of PDB 1jqn Chain A Binding Site BS03

Receptor Information
>1jqn Chain A (length=874) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QYSALRSNVSMLGKVLGETIKDALGEHILERVETIRKLSKSSRAGNDANR
QELLTTLQNLSNDELLPVARAFSQFLNLANTAEQYHSISPKGEAASNPEV
IARTLRKLKNQPELSEDTIKKAVESLSLELVLTAHPTEITRRTLIHKMVE
VNACLKQLDNKDIADYEHNQLMRRLRQLIAQSWHTDEIRKLRPSPVDEAK
WGFAVVENSLWQGVPNYLRELNEQLEENLGYKLPVEFVPVRFTSWMGGDR
DGNPNVTADITRHVLLLSRWKATDLFLKDIQVLVSELSMVEATPELLALV
GEEGAAEPYRYLMKNLRSRLMATQAWLEARLKGEELPKPEGLLTQNEELW
EPLYACYQSLQACGMGIIANGDLLDTLRRVKCFGVPLVRIDIRQESTRHT
EALGELTRYLGIGDYESWSEADKQAFLIRELNSKRPLLPRNWQPSAETRE
VLDTCQVIAEAPQGSIAAYVISMAKTPSDVLAVHLLLKEAGIGFAMPVAP
LFETLDDLNNANDVMTQLLNIDWYRGLIQGKQMVMIGYSDSAKDAGVMAA
SWAQYQAQDALIKTCEKAGIELTLFHGRGGSIGRGGAPAHAALLSQPPGS
LKGGLRVTEQGEMIRFKYGLPEITVSSLSLYTGAILEANLLPPPEPKESW
RRIMDELSVISCDVYRGYVRENKDFVPYFRSATPEQELGKLPLGSRPGGV
ESLRAIPWIFAWTQNRLMLPAWLGAGTALQKVVEDGKQSELEAMCRDWPF
FSTRLGMLEMVFAKADLWLAEYYDQRLVDKALWPLGKELRNLQEEDIKVV
LAIANDSHLMADLPWIAESIQLRNIYTDPLNVLQAELLHRSRQAEKEGQE
PDPRVEQALMVTIAGIAAGMRNTG
Ligand information
Ligand IDDCO
InChIInChI=1S/C4H5Cl2O5P/c5-3(6)2(4(7)8)1-12(9,10)11/h1H2,(H,7,8)(H2,9,10,11)
InChIKeyIBGSKYLUHGAGLB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)\C(=C(/Cl)Cl)CP(=O)(O)O
CACTVS 3.341OC(=O)C(C[P](O)(O)=O)=C(Cl)Cl
OpenEye OEToolkits 1.5.0C(C(=C(Cl)Cl)C(=O)O)P(=O)(O)O
FormulaC4 H5 Cl2 O5 P
Name3,3-DICHLORO-2-PHOSPHONOMETHYL-ACRYLIC ACID
ChEMBL
DrugBankDB04317
ZINCZINC000001625170
PDB chain1jqn Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1jqn Crystal structures of C4 form maize and quaternary complex of E. coli phosphoenolpyruvate carboxylases.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		R396 G540 D543 R581 R699
Binding residue
(residue number reindexed from 1)		R393 G537 D540 R578 R696
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H138 R396 E506 D543 R581 R713
Catalytic site (residue number reindexed from 1) H135 R393 E503 D540 R578 R704
Enzyme Commision number 4.1.1.31: phosphoenolpyruvate carboxylase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0008964 phosphoenolpyruvate carboxylase activity
GO:0016829 lyase activity
GO:0042802 identical protein binding
Biological Process
GO:0006094 gluconeogenesis
GO:0006099 tricarboxylic acid cycle
GO:0006107 oxaloacetate metabolic process
GO:0015977 carbon fixation
GO:0051289 protein homotetramerization
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1jqn, PDBe:1jqn, PDBj:1jqn
PDBsum1jqn
PubMed12467579
UniProtP00864|CAPP_ECOLI Phosphoenolpyruvate carboxylase (Gene Name=ppc)

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