Structure of PDB 4cyg Chain B Binding Site BS01

Receptor Information
>4cyg Chain B (length=462) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QDTFIAAVYEHAAILPNATLTPVSREEALALMNRNLDILEGAITSAADQG
AHIIVTPEDAIYGWNFNRDSLYPYLEDIPDPEVNWIPCNNRNRFGQTPVQ
ERLSCLAKNNSIYVVANIGDKKPCDTSDPQCPPDGRYQYNTDVVFDSQGK
LVARYHKQNLFMGENQFNVPKEPEIVTFNTTFGSFGIFTCFDILFHDPAV
TLVKDFHVDTIVFPTAWMNVLPHLSAVEFHSAWAMGMRVNFLASNIHYPS
KKMTGSGIYAPNSSRAFHYDMKTEEGKLLLSQLDSHPSHSAVVNWTSYAS
SIEALSSGNKEFKGTVFFDEFTFVKLTGVAGNYTVCQKDLCCHLSYKMSE
NIPNEVYALGAFDGLHTVEGRYYLQICTLLKCKTTNLNTCGDSAETASTR
FEMFSLSGTFGTQYVFPEVLLSENQLAPGEFQVSTDGRLFSLKPTSGPVL
TVTLFGRLYEKD
Ligand information
Ligand IDRRV
InChIInChI=1S/C16H25NO4/c1-16(2,11-18)14(20)15(21)17-9-8-13(19)10-12-6-4-3-5-7-12/h3-7,13-14,18-20H,8-11H2,1-2H3,(H,17,21)/t13-,14+/m1/s1
InChIKeyVPOXPYKLLDGWBA-KGLIPLIRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(CO)C(C(=O)NCCC(Cc1ccccc1)O)O
ACDLabs 12.01O=C(NCCC(O)Cc1ccccc1)C(O)C(C)(C)CO
CACTVS 3.385CC(C)(CO)[C@@H](O)C(=O)NCC[C@@H](O)Cc1ccccc1
OpenEye OEToolkits 1.7.6CC(C)(CO)[C@H](C(=O)NCC[C@H](Cc1ccccc1)O)O
CACTVS 3.385CC(C)(CO)[CH](O)C(=O)NCC[CH](O)Cc1ccccc1
FormulaC16 H25 N O4
Name(2R)-2,4-dihydroxy-N-[(3S)-3-hydroxy-4-phenylbutyl]-3,3-dimethylbutanamide
ChEMBL
DrugBank
ZINCZINC000219656766
PDB chain4cyg Chain B Residue 1501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cyg The Structure of Vanin-1: A Key Enzyme Linking Metabolic Disease and Inflammation
Resolution2.3 Å
Binding residue
(original residue number in PDB)		E79 K178 F182 E185 C211 F212 A237 W238 M239 M274 F338
Binding residue
(residue number reindexed from 1)		E58 K157 F161 E164 C190 F191 A216 W217 M218 M253 F317
Annotation score2
Enzymatic activity
Enzyme Commision number 3.5.1.92: pantetheine hydrolase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0016811 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amides
GO:0017159 pantetheine hydrolase activity
Biological Process
GO:0002526 acute inflammatory response
GO:0002544 chronic inflammatory response
GO:0006954 inflammatory response
GO:0006979 response to oxidative stress
GO:0015938 coenzyme A catabolic process
GO:0015939 pantothenate metabolic process
GO:0033089 positive regulation of T cell differentiation in thymus
GO:0045087 innate immune response
GO:0098609 cell-cell adhesion
GO:1902177 positive regulation of oxidative stress-induced intrinsic apoptotic signaling pathway
Cellular Component
GO:0005576 extracellular region
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0035577 azurophil granule membrane
GO:0098552 side of membrane

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4cyg, PDBe:4cyg, PDBj:4cyg
PDBsum4cyg
PubMed25478849
UniProtO95497|VNN1_HUMAN Pantetheinase (Gene Name=VNN1)

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