Structure of PDB 4za0 Chain A Binding Site BS02

Receptor Information
>4za0 Chain A (length=434) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSIEKIWAREILDSRGNPTVEVDLYTAKGLFRAAVPSGASTGIYEALELR
DGDKQRYLGKGVLKAVDHINSTIAPALISSGLSVVEQEKLDNLMLELDGT
ENKSKFGANAILGVSLAVCKAGAAERELPLYRHIAQLAGNSDLILPVPAF
NVINGGSHAGNKLAMQEFMILPVGAESFRDAMRLGAEVYHTLKGVIKDKY
GKDATNVGDEGGFAPNILENSEALELVKEAIDKAGYTEKIVIGMDVAASE
FYRDGKYDLDFKSPTDPSRYITGDQLGALYQDFVRDYPVVSIEDPFDQDD
WAAWSKFTANVGIQIVGDDLTVTNPKRIERAVEEKACNCLLLKVNQIGSV
TEAIQACKLAQENGWGVMVSHRSGETEDTFIADLVVGLCTGQIKTGAPCR
SERLAKYNQLMRIEEELGDEARFAGHNFRNPSVL
Ligand information
Ligand IDPAH
InChIInChI=1S/C2H6NO5P/c4-2(3-5)1-9(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)
InChIKeyLDKRAXXVBWHMRH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(NO)CP(=O)(O)O
CACTVS 3.341ONC(=O)C[P](O)(O)=O
OpenEye OEToolkits 1.5.0C(C(=O)NO)P(=O)(O)O
FormulaC2 H6 N O5 P
NamePHOSPHONOACETOHYDROXAMIC ACID
ChEMBLCHEMBL328944
DrugBankDB03645
ZINCZINC000005828202
PDB chain4za0 Chain A Residue 503 [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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PDB4za0 SF2312 is a natural phosphonate inhibitor of enolase.
Resolution2.31 Å
Binding residue
(original residue number in PDB)		G38 A39 S40 Q166 E167 D245 E293 D318 K343 R372 S373 K394
Binding residue
(residue number reindexed from 1)		G38 A39 S40 Q166 E167 D245 E293 D318 K343 R372 S373 K394
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.21,IC50=62.3nM
BindingDB: IC50=62.3nM
Enzymatic activity
Catalytic site (original residue number in PDB) S40 H158 E167 E210 D245 E293 D318 K343 H371 K394
Catalytic site (residue number reindexed from 1) S40 H158 E167 E210 D245 E293 D318 K343 H371 K394
Enzyme Commision number 4.2.1.11: phosphopyruvate hydratase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004634 phosphopyruvate hydratase activity
GO:0005515 protein binding
GO:0016829 lyase activity
GO:0046872 metal ion binding
Biological Process
GO:0006094 gluconeogenesis
GO:0006096 glycolytic process
GO:0061621 canonical glycolysis
Cellular Component
GO:0000015 phosphopyruvate hydratase complex
GO:0001917 photoreceptor inner segment
GO:0005615 extracellular space
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0043025 neuronal cell body
GO:0043204 perikaryon
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4za0, PDBe:4za0, PDBj:4za0
PDBsum4za0
PubMed27723749
UniProtP09104|ENOG_HUMAN Gamma-enolase (Gene Name=ENO2)

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