Structure of PDB 3kvz Chain A Binding Site BS01

Receptor Information
>3kvz Chain A (length=133) Species: 29303 (Streptantibioticus cattleyicolor) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRVGERFTHDFVVPPHKTVRHLYPESPEFAEFPEVFATGFMVGLMEWACV
RAMAPYLEPGEGSLGTAICVTHTAATPPGLTVTVTAELRSVEGRRLSWRV
SAHDGVDEIGSGTHERAVIHLEKFNAKVRQKTP
Ligand information
Ligand IDENV
InChIInChI=1S/C14H25FN2O5/c1-14(2,9-18)12(21)13(22)17-7-5-11(20)16-6-3-4-10(19)8-15/h12,18,21H,3-9H2,1-2H3,(H,16,20)(H,17,22)/t12-/m0/s1
InChIKeyFTHCNOQGZZPFFG-LBPRGKRZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCCC(=O)CF)O
OpenEye OEToolkits 1.7.0CC(C)(CO)C(C(=O)NCCC(=O)NCCCC(=O)CF)O
CACTVS 3.370CC(C)(CO)[CH](O)C(=O)NCCC(=O)NCCCC(=O)CF
CACTVS 3.370CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCCC(=O)CF
ACDLabs 12.01O=C(NCCC(=O)NCCCC(=O)CF)C(O)C(C)(C)CO
FormulaC14 H25 F N2 O5
Name(2R)-N-{3-[(5-fluoro-4-oxopentyl)amino]-3-oxopropyl}-2,4-dihydroxy-3,3-dimethylbutanamide;
Fluoroacetyl carba(dethia)-pantetheine
ChEMBL
DrugBank
ZINCZINC000058650412
PDB chain3kvz Chain B Residue 201 [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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PDB3kvz Structural basis for the activity and substrate specificity of fluoroacetyl-CoA thioesterase FlK.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		E50 L68
Binding residue
(residue number reindexed from 1)		E46 L64
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.2.29: fluoroacetyl-CoA thioesterase.
Gene Ontology
Molecular Function
GO:0016289 acyl-CoA hydrolase activity
GO:0016787 hydrolase activity
GO:0042803 protein homodimerization activity

View graph for
Molecular Function
External links
PDB RCSB:3kvz, PDBe:3kvz, PDBj:3kvz
PDBsum3kvz
PubMed20430898
UniProtQ1EMV2|FLK_STRCT Fluoroacetyl-CoA thioesterase (Gene Name=flK)

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