Structure of PDB 3ujs Chain B Binding Site BS02

Receptor Information
>3ujs Chain B (length=433) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIEKIWAREILDSRGNPTVEVDLYTAKGLFRAAVPSGASTGIYEALELRD
GDKQRYLGKGVLKAVDHINSTIAPALISSGLSVVEQEKLDNLMLELDGTE
NKSKFGANAILGVSLAVCKAGAAERELPLYRHIAQLAGNSDLILPVPAFN
VINGGSHAGNKLAMQEFMILPVGAESFRDAMRLGAEVYHTLKGVIKDKYG
KDATNVGDEGGFAPNILENSEALELVKEAIDKAGYTEKIVIGMDVAASEF
YRDGKYDLDFKSPTDPSRYITGDQLGALYQDFVRDYPVVSIEDPFDQDDW
AAWSKFTANVGIQIVGDDLTVTNPKRIERAVEEKACNCLLLKVNQIGSVT
EAIQACKLAQENGWGVMVSHRSGETEDTFIADLVVGLCTGQIKTGAPCRS
ERLAKYNQLMRIEEELGDEARFAGHNFRNPSVL
Ligand information
Ligand ID0V5
InChIInChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/t2-/m1/s1
InChIKeyCSZRNWHGZPKNKY-UWTATZPHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@H](C(=O)O)OP(=O)(O)O
CACTVS 3.370C[CH](O[P](O)(O)=O)C(O)=O
CACTVS 3.370C[C@@H](O[P](O)(O)=O)C(O)=O
ACDLabs 12.01O=P(OC(C(=O)O)C)(O)O
OpenEye OEToolkits 1.7.6CC(C(=O)O)OP(=O)(O)O
FormulaC3 H7 O6 P
Name(2R)-2-(phosphonooxy)propanoic acid
ChEMBLCHEMBL1941138
DrugBankDB01733
ZINCZINC000006491507
PDB chain3ujs Chain B Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ujs Structures of asymmetric complexes of human neuron specific enolase with resolved substrate and product and an analogous complex with two inhibitors indicate subunit interaction and inhibitor cooperativity.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		G37 A38 S39 Q165 E166 D244 D317 K342 R371 S372 K393
Binding residue
(residue number reindexed from 1)		G37 A38 S39 Q165 E166 D244 D317 K342 R371 S372 K393
Annotation score2
Binding affinityMOAD: Ki=0.4mM
Enzymatic activity
Catalytic site (original residue number in PDB) S39 H157 E166 E209 D244 E292 D317 K342 H370 K393
Catalytic site (residue number reindexed from 1) S39 H157 E166 E209 D244 E292 D317 K342 H370 K393
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:3ujs, PDBe:3ujs, PDBj:3ujs
PDBsum3ujs
PubMed22437160
UniProtP09104|ENOG_HUMAN Gamma-enolase (Gene Name=ENO2)

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