Structure of PDB 1fiy Chain A Binding Site BS01

Receptor Information
>1fiy Chain A (length=873) Species: 83333 (Escherichia coli K-12) [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
RRIMDELSVISCDVYRGYVRENKDFVPYFRSATPEQELGKLPLGSRPAVE
SLRAIPWIFAWTQNRLMLPAWLGAGTALQKVVEDGKQSELEAMCRDWPFF
STRLGMLEMVFAKADLWLAEYYDQRLVDKALWPLGKELRNLQEEDIKVVL
AIANDSHLMADLPWIAESIQLRNIYTDPLNVLQAELLHRSRQAEKEGQEP
DPRVEQALMVTIAGIAAGMRNTG
Ligand information
Ligand IDASP
InChIInChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
InChIKeyCKLJMWTZIZZHCS-REOHCLBHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(C(C(=O)O)N)C(=O)O
OpenEye OEToolkits 1.7.0C([C@@H](C(=O)O)N)C(=O)O
CACTVS 3.370N[CH](CC(O)=O)C(O)=O
CACTVS 3.370N[C@@H](CC(O)=O)C(O)=O
ACDLabs 12.01O=C(O)CC(N)C(=O)O
FormulaC4 H7 N O4
NameASPARTIC ACID
ChEMBLCHEMBL274323
DrugBankDB00128
ZINCZINC000000895032
PDB chain1fiy Chain A Residue 884 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1fiy Three-dimensional structure of phosphoenolpyruvate carboxylase: a proposed mechanism for allosteric inhibition.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		R587 M769 K773 I825 R832 R880 N881
Binding residue
(residue number reindexed from 1)		R584 M759 K763 I815 R822 R870 N871
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 R703
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1fiy, PDBe:1fiy, PDBj:1fiy
PDBsum1fiy
PubMed9927652
UniProtP00864|CAPP_ECOLI Phosphoenolpyruvate carboxylase (Gene Name=ppc)

[Back to BioLiP]