Structure of PDB 3pnq Chain D Binding Site BS01

Receptor Information
>3pnq Chain D (length=334) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVLDEQLAGLAKAHPSLTLHQDPVYVTRADAPVAGKVALLSGGGSGNEPM
HCGYIGQGMLSGACPGEIFTSPTPDKIFECAMQVDGGEGVLLIIKNYTGD
ILNFETATELLHDSGVKVTTVVIDDDVAVKDSLYTAGRRGVANTVLIEKL
VGAAAERGDSLDACAELGRKLNNQGHSIGIALGLADNEMEFGVGIHGEPG
IDRRPFSSLDQTVDEMFDTLLVNGSYHRTLRFWDYQQGSWQEEQQTKQPL
QSGDRVIALVNNLGATPLSELYGVYNRLTTRCQQAGLTIERNLIGAYCTS
LDMTGFSITLLKVDDETLALWDAPVHTPALNWGK
Ligand information
Ligand ID2HA
InChIInChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2
InChIKeyRXKJFZQQPQGTFL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C(=O)CO)O
ACDLabs 10.04O=C(CO)CO
CACTVS 3.341OCC(=O)CO
FormulaC3 H6 O3
NameDihydroxyacetone
ChEMBLCHEMBL1229937
DrugBankDB01775
ZINCZINC000084397769
PDB chain3pnq Chain D Residue 511 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3pnq Structural and mechanistic insight into covalent substrate binding by Escherichia coli dihydroxyacetone kinase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G52 G53 S80 K104 Y106 D109 H218
Binding residue
(residue number reindexed from 1)		G43 G44 S71 K95 Y97 D100 H196
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.121: phosphoenolpyruvate--glycerone phosphotransferase.
Gene Ontology
Molecular Function
GO:0004371 glycerone kinase activity
GO:0005515 protein binding
GO:0016301 kinase activity
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0047324 phosphoenolpyruvate-glycerone phosphotransferase activity
Biological Process
GO:0006071 glycerol metabolic process
GO:0006090 pyruvate metabolic process
GO:0006974 DNA damage response
GO:0016310 phosphorylation
GO:0019563 glycerol catabolic process
GO:0042182 ketone catabolic process
GO:0046365 monosaccharide catabolic process
GO:0046835 carbohydrate phosphorylation
GO:0061610 glycerol to glycerone phosphate metabolic process
Cellular Component
GO:0005829 cytosol
GO:1990234 transferase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3pnq, PDBe:3pnq, PDBj:3pnq
PDBsum3pnq
PubMed21209328
UniProtP76015|DHAK_ECOLI PEP-dependent dihydroxyacetone kinase, dihydroxyacetone-binding subunit DhaK (Gene Name=dhaK)

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