Structure of PDB 1fuq Chain A Binding Site BS02

Receptor Information
>1fuq Chain A (length=456) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VRSEKDSMGAIDVPADKLWGAQTQRSLEHFRISTEKMPTSLIHALALTKR
AAAKVNEDLGLLSEEKASAIRQAADEVLAGQHDDEFPLAIWQTGSGTQSN
MNMNEVLANRASELLGGVRGMERKVHPNDDVNKSQSSNDVFPTAMHVAAL
LALRKQLIPQLKTLTQTLNEKSRAFADIVKIGRTHLQDATPLTLGQEISG
WVAMLEHNLKHIEYSLPHVAELALGGTAVGTGLNTHPEYARRVADELAVI
TCAPFVTAPNKFEALATCDALVQAHGALKGLAASLMKIANDVRWLASGPR
CGIGEISIPENEPGSSIMPGKVNPTQCEALTMLCCQVMGNDVAINMGGAS
GNFELNVFRPMVIHNFLQSVRLLADGMESFNKHCAVGIEPNRERINQLLN
ESLMLVTALNTHIGYDKAAEIAKKAHKEGLTLKAAALALGYLSEAEFDSW
VRPEQM
Ligand information
Ligand IDCIT
InChIInChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyKRKNYBCHXYNGOX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C(=O)O)C(CC(=O)O)(C(=O)O)O
ACDLabs 10.04O=C(O)CC(O)(C(=O)O)CC(=O)O
CACTVS 3.341OC(=O)CC(O)(CC(O)=O)C(O)=O
FormulaC6 H8 O7
NameCITRIC ACID
ChEMBLCHEMBL1261
DrugBankDB04272
ZINCZINC000000895081
PDB chain1fuq Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1fuq Crystallographic studies of the catalytic and a second site in fumarase C from Escherichia coli.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		T100 S139 S140 N141
Binding residue
(residue number reindexed from 1)		T97 S136 S137 N138
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N107 T187 H188 S318 K324 E331
Catalytic site (residue number reindexed from 1) N104 T184 H185 S315 K321 E328
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:1fuq, PDBe:1fuq, PDBj:1fuq
PDBsum1fuq
PubMed8909293
UniProtP05042|FUMC_ECOLI Fumarate hydratase class II (Gene Name=fumC)

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