Structure of PDB 1exw Chain A Binding Site BS01

Receptor Information
>1exw Chain A (length=279) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPPAPLPLVIWHGMGDSCCNPLSMGAIKKMVEKKIPGIHVLSLEIGKTLR
EDVENSFFLNVNSQVTTVCQILAKDPKLQQGYNAMGFSQGGQFLRAVAQR
CPSPPMVNLISVGGQHQGVFGLPRCPGESSHICDFIRKTLNAGAYNKAIQ
ERLVQAEYWHDPIREDIYRNHSIFLADINQERGVNESYKKNLMALKKFVM
VKFLNDTIVDPVDSEWFGFYRSGQAKETIPLQESTLYTQDRLGLKAMDKA
GQLVFLALEGDHLQLSEEWFYAHIIPFLE
Ligand information
Ligand IDHDS
InChIInChI=1S/C16H34O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3,(H,17,18,19)
InChIKeySSILHZFTFWOUJR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCS(=O)(=O)O
CACTVS 3.341CCCCCCCCCCCCCCCC[S](O)(=O)=O
ACDLabs 10.04O=S(=O)(O)CCCCCCCCCCCCCCCC
FormulaC16 H34 O3 S
Name1-HEXADECANOSULFONIC ACID
ChEMBLCHEMBL1208309
DrugBankDB02776
ZINCZINC000006845885
PDB chain1exw Chain A Residue 430 [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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PDB1exw Structural basis for the insensitivity of a serine enzyme (palmitoyl-protein thioesterase) to phenylmethylsulfonyl fluoride.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		M41 S115 Q116 Q142 A171 W186
Binding residue
(residue number reindexed from 1)		M14 S88 Q89 Q115 A144 W159
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.90,Ki=125uM
Enzymatic activity
Catalytic site (original residue number in PDB) M41 S115 Q116 D233 H289 E294
Catalytic site (residue number reindexed from 1) M14 S88 Q89 D206 H262 E267
Enzyme Commision number 3.1.2.22: palmitoyl-protein hydrolase.
Gene Ontology
Molecular Function
GO:0008474 palmitoyl-(protein) hydrolase activity
GO:0016787 hydrolase activity
GO:0052816 long-chain fatty acyl-CoA hydrolase activity
GO:0098599 palmitoyl hydrolase activity
GO:0120146 sulfatide binding
Biological Process
GO:0002084 protein depalmitoylation
GO:0006898 receptor-mediated endocytosis
GO:0006907 pinocytosis
GO:0007042 lysosomal lumen acidification
GO:0007399 nervous system development
GO:0007420 brain development
GO:0015031 protein transport
GO:0016042 lipid catabolic process
GO:0030308 negative regulation of cell growth
GO:0031579 membrane raft organization
GO:0043066 negative regulation of apoptotic process
GO:0043524 negative regulation of neuron apoptotic process
GO:0048260 positive regulation of receptor-mediated endocytosis
GO:0048549 positive regulation of pinocytosis
Cellular Component
GO:0005576 extracellular region
GO:0005634 nucleus
GO:0005764 lysosome
GO:0005794 Golgi apparatus
GO:0005829 cytosol
GO:0008021 synaptic vesicle
GO:0030424 axon
GO:0045121 membrane raft

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1exw, PDBe:1exw, PDBj:1exw
PDBsum1exw
PubMed10801859
UniProtP45478|PPT1_BOVIN Palmitoyl-protein thioesterase 1 (Gene Name=PPT1)

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