Structure of PDB 4ttr Chain A Binding Site BS01

Receptor Information
>4ttr Chain A (length=201) Species: 272624 (Legionella pneumophila subsp. pneumophila str. Philadelphia 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVYSVGLTGNIASGKSTVAEFFSELGINVIYADKIAKELTSKNTPCYQDI
ISHFGSSVVLNNGELDRKRIRDIIFSNSNERLWLESLLHPVIRKKIEEQL
IVCTSPYCLIEIPLLFNKHHYPYLQKVLLVIAPLESQLDRIVKRDHCTKK
QALAILATQPNLEQRLEAADDVLINESGLSELKAKVNKLHQKYLREAKIK
Q
Ligand information
Ligand IDBU2
InChIInChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m0/s1
InChIKeyPUPZLCDOIYMWBV-BYPYZUCNSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04OCCC(O)C
OpenEye OEToolkits 1.5.0C[C@@H](CCO)O
CACTVS 3.341C[CH](O)CCO
CACTVS 3.341C[C@H](O)CCO
OpenEye OEToolkits 1.5.0CC(CCO)O
FormulaC4 H10 O2
Name1,3-BUTANEDIOL
ChEMBLCHEMBL1231501
DrugBankDB02202
ZINCZINC000001867144
PDB chain4ttr Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ttr Crystal structure of Legionella pneumophila dephospho-CoA kinase reveals a non-canonical conformation of P-loop.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G20 S22
Binding residue
(residue number reindexed from 1)		G14 S16
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.1.24: dephospho-CoA kinase.
Gene Ontology
Molecular Function
GO:0004140 dephospho-CoA kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
Biological Process
GO:0015937 coenzyme A biosynthetic process
GO:0016310 phosphorylation
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4ttr, PDBe:4ttr, PDBj:4ttr
PDBsum4ttr
PubMed25449315
UniProtQ5ZVH3|COAE_LEGPH Dephospho-CoA kinase (Gene Name=coaE)

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