Structure of PDB 1i7o Chain C Binding Site BS01

Receptor Information
>1i7o Chain C (length=421) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKGTIFAVALNHRSQLDAWQEAFQQSPYKAPPKTAVWFIKPRNTVIGCGE
PIPFPQGEKVLSGATVALIVGKTATKVREEDAAEYIAGYALANDVSLPEE
SFYRPAIKAKCRDGFCPIGETVALSNVDNLTIYTEINGRPADHWNTADLQ
RNAAQLLSALSEFATLNPGDAILLGTPQARVEIQPGDRVRVLAEGFPPLE
NPVVDEREVTTRKSFPTLPHPHGTLFALGLNYADHPEEPLVFLKAPNTLT
GDNQTSVRPNNIEYMHYEAELVVVIGKQARNVSEADAMDYVAGYTVCNDY
AIRDYLENYYRPNLRVKSRDGLTPMLSTIVPKEAIPDPHNLTLRTFVNGE
LRQQGTTADLIFSVPFLIAYLSEFMTLNPGDMIATGTPKGLSDVVPGDEV
VVEVEGVGRLVNRIVSEETAK
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain1i7o Chain C Residue 1003 [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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PDB1i7o The crystal structure of HpcE, a multi-functional enzyme fold
Resolution1.7 Å
Binding residue
(original residue number in PDB)		E276 E278 D307
Binding residue
(residue number reindexed from 1)		E268 E270 D299
Annotation score1
Enzymatic activity
Enzyme Commision number 4.1.1.68: 5-oxopent-3-ene-1,2,5-tricarboxylate decarboxylase.
5.3.3.10: 5-carboxymethyl-2-hydroxymuconate Delta-isomerase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0008704 5-carboxymethyl-2-hydroxymuconate delta-isomerase activity
GO:0016829 lyase activity
GO:0016853 isomerase activity
GO:0018773 acetylpyruvate hydrolase activity
GO:0018800 5-oxopent-3-ene-1,2,5-tricarboxylate decarboxylase activity
GO:0046872 metal ion binding
Biological Process
GO:0009056 catabolic process
GO:1901023 4-hydroxyphenylacetate catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1i7o, PDBe:1i7o, PDBj:1i7o
PDBsum1i7o
PubMed
UniProtP37352|HPCE_ECOLX Homoprotocatechuate catabolism bifunctional isomerase/decarboxylase (Gene Name=hpcE)

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