Structure of PDB 1uod Chain A Binding Site BS01

Receptor Information
>1uod Chain A (length=336) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVLDEQLAGLAKAHPSLTLHQDPVYVTRADAPVAGKVALLSGGGSGHEPM
HCGYIGQGMLSGACPGEIFTSPTPDKIFECAMQVDGGEGVLLIIKNYTGD
ILNFETATELLHDSGVKVTTVVIDDDVAVKDSLYTAGRRGVANTVLIEKL
VGAAAERGDSLDACAELGRKLNNQGHSIGIALGACLADNEMEFGVGIHGE
PGIDRRPFSSLDQTVDEMFDTLLVNGSYHRTLRFWDYQQGSWQEEQQTKQ
PLQSGDRVIALVNNLGATPLSELYGVYNRLTTRCQQAGLTIERNLIGAYC
TSLDMTGFSITLLKVDDETLALWDAPVHTPALNWGK
Ligand information
Ligand IDG3H
InChIInChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m0/s1
InChIKeyLXJXRIRHZLFYRP-VKHMYHEASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C([C@H](C=O)O)OP(=O)(O)O
OpenEye OEToolkits 1.7.0C(C(C=O)O)OP(=O)(O)O
CACTVS 3.370O[CH](CO[P](O)(O)=O)C=O
ACDLabs 12.01O=P(OCC(O)C=O)(O)O
CACTVS 3.370O[C@H](CO[P](O)(O)=O)C=O
FormulaC3 H7 O6 P
NameGLYCERALDEHYDE-3-PHOSPHATE
ChEMBLCHEMBL1232918
DrugBankDB02263
ZINCZINC000003869936
PDB chain1uod Chain A Residue 1369 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1uod Phosphoenolpyruvate- and ATP-Dependent Dihydroxyacetone Kinases: Covalent Substrate-Binding and Kinetic Mechanism
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G62 G63 H66 F88 T89 K114 Y116 G118 D119 H230
Binding residue
(residue number reindexed from 1)		G43 G44 H47 F69 T70 K95 Y97 G99 D100 H198
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.11,Kd=0.78mM
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:1uod, PDBe:1uod, PDBj:1uod
PDBsum1uod
PubMed15476397
UniProtP76015|DHAK_ECOLI PEP-dependent dihydroxyacetone kinase, dihydroxyacetone-binding subunit DhaK (Gene Name=dhaK)

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