Structure of PDB 1fup Chain A Binding Site BS01

Receptor Information
>1fup Chain A (length=455) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RSEKDSMGAIDVPADKLWGAQTQRSLEHFRISTEKMPTSLIHALALTKRA
AAKVNEDLGLLSEEKASAIRQAADEVLAGQHDDEFPLAIWQTGSGTQSNM
NMNEVLANRASELLGGVRGMERKVHPNDDVNKSQSSNDVFPTAMHVAALL
ALRKQLIPQLKTLTQTLNEKSRAFADIVKIGRTHLQDATPLTLGQEISGW
VAMLEHNLKHIEYSLPHVAELALGGTAVGTGLNTHPEYARRVADELAVIT
CAPFVTAPNKFEALATCDALVQAHGALKGLAASLMKIANDVRWLASGPRC
GIGEISIPENEPGSSIMPGKVNPTQCEALTMLCCQVMGNDVAINMGGASG
NFELNVFRPMVIHNFLQSVRLLADGMESFNKHCAVGIEPNRERINQLLNE
SLMLVTALNTHIGYDKAAEIAKKAHKEGLTLKAAALALGYLSEAEFDSWV
RPEQM
Ligand information
Ligand IDPMA
InChIInChI=1S/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChIKeyCYIDZMCFTVVTJO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)c1cc(C(O)=O)c(cc1C(O)=O)C(O)=O
ACDLabs 10.04O=C(O)c1cc(c(cc1C(=O)O)C(=O)O)C(=O)O
OpenEye OEToolkits 1.5.0c1c(c(cc(c1C(=O)O)C(=O)O)C(=O)O)C(=O)O
FormulaC10 H6 O8
NamePYROMELLITIC ACID
ChEMBLCHEMBL1235346
DrugBankDB02749
ZINCZINC000000391925
PDB chain1fup Chain A Residue 474 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1fup Crystallographic studies of the catalytic and a second site in fumarase C from Escherichia coli.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		T100 S139 S140
Binding residue
(residue number reindexed from 1)		T96 S135 S136
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N107 T187 H188 S318 K324 E331
Catalytic site (residue number reindexed from 1) N103 T183 H184 S314 K320 E327
Enzyme Commision number 4.2.1.2: fumarate hydratase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004333 fumarate hydratase activity
GO:0016829 lyase activity
GO:0042802 identical protein binding
Biological Process
GO:0006099 tricarboxylic acid cycle
GO:0006106 fumarate metabolic process
GO:0006108 malate metabolic process
GO:0006979 response to oxidative stress
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1fup, PDBe:1fup, PDBj:1fup
PDBsum1fup
PubMed8909293
UniProtP05042|FUMC_ECOLI Fumarate hydratase class II (Gene Name=fumC)

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