Structure of PDB 7sly Chain A Binding Site BS01

Receptor Information
>7sly Chain A (length=461) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DTFTAAVYEHAAILPNATLTPVSREEALALMNRNLDILEGAITSAADQGA
HIIVTPEDAIYGWNFNRDSLYPYLEDIPDPEVNWIPCNNRNRFGQTPVQE
RLSCLAKNNSIYVVANIGDKKPCDTSDPQCPPDGRYQYNTDVVFDSQGKL
VARYHKQNLFMGENQFNVPKEPEIVTFNTTFGSFGIFTCFDILFHDPAVT
LVKDFHVDTIVFPTAWMNVLPHLSAVEFHSAWAMGMRVNFLASNIHYPSK
KMTGSGIYAPNSSRAFHYDMKTEEGKLLLSQLDSHPSHSAVVNWTSYASS
IEALSSGNKEFKGTVFFDEFTFVKLTGVAGNYTVCQKDLCCHLSYKMSEN
IPNEVYALGAFDGLHTVEGRYYLQICTLLKCKTTNLNTCGDSAETASTRF
EMFSLSGTFGTQYVFPEVLLSENQLAPGEFQVSTDGRLFSLKPTSGPVLT
VTLFGRLYEKD
Ligand information
Ligand ID9S5
InChIInChI=1S/C19H24N6O2/c1-14(16-12-20-5-6-21-16)24-18-22-10-15(11-23-18)17(26)25-7-2-19(13-25)3-8-27-9-4-19/h5-6,10-12,14H,2-4,7-9,13H2,1H3,(H,22,23,24)/t14-/m0/s1
InChIKeyRZEQDKIIEMKNMN-AWEZNQCLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H](c1cnccn1)Nc2ncc(cn2)C(=O)N3CCC4(C3)CCOCC4
CACTVS 3.385C[CH](Nc1ncc(cn1)C(=O)N2CCC3(CCOCC3)C2)c4cnccn4
OpenEye OEToolkits 2.0.7CC(c1cnccn1)Nc2ncc(cn2)C(=O)N3CCC4(C3)CCOCC4
ACDLabs 12.01CC(Nc1ncc(cn1)C(=O)N1CCC2(C1)CCOCC2)c1cnccn1
CACTVS 3.385C[C@H](Nc1ncc(cn1)C(=O)N2CCC3(CCOCC3)C2)c4cnccn4
FormulaC19 H24 N6 O2
Name(8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(1S)-1-(pyrazin-2-yl)ethyl]amino}pyrimidin-5-yl)methanone
ChEMBLCHEMBL5088348
DrugBank
ZINC
PDB chain7sly Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7sly Discovery of a Series of Pyrimidine Carboxamides as Inhibitors of Vanin-1.
Resolution2.17 Å
Binding residue
(original residue number in PDB)		F161 E164 C190 F191 A216 W217 M218 F317 E369 Y372
Binding residue
(residue number reindexed from 1)		F160 E163 C189 F190 A215 W216 M217 F316 E368 Y371
Annotation score1
Binding affinityBindingDB: IC50=0.242nM
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
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Cellular Component
External links
PDB RCSB:7sly, PDBe:7sly, PDBj:7sly
PDBsum7sly
PubMed34967602
UniProtO95497|VNN1_HUMAN Pantetheinase (Gene Name=VNN1)

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