Structure of PDB 7slx Chain A Binding Site BS01

Receptor Information
>7slx 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 ID9SS
InChIInChI=1S/C18H19N7O/c19-6-13-2-1-5-25(11-13)16(26)14-7-22-17(23-8-14)24-18(3-4-18)15-9-20-12-21-10-15/h7-10,12-13H,1-5,11H2,(H,22,23,24)/t13-/m0/s1
InChIKeyCDTXEVWHMGPGKZ-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C(N1CCC[CH](C1)C#N)c2cnc(NC3(CC3)c4cncnc4)nc2
OpenEye OEToolkits 2.0.7c1c(cnc(n1)NC2(CC2)c3cncnc3)C(=O)N4CCC[C@H](C4)C#N
CACTVS 3.385O=C(N1CCC[C@H](C1)C#N)c2cnc(NC3(CC3)c4cncnc4)nc2
ACDLabs 12.01O=C(c1cnc(NC2(CC2)c2cncnc2)nc1)N1CCCC(C#N)C1
OpenEye OEToolkits 2.0.7c1c(cnc(n1)NC2(CC2)c3cncnc3)C(=O)N4CCCC(C4)C#N
FormulaC18 H19 N7 O
Name(3R)-1-(2-{[1-(pyrimidin-5-yl)cyclopropyl]amino}pyrimidine-5-carbonyl)piperidine-3-carbonitrile
ChEMBLCHEMBL5094835
DrugBank
ZINC
PDB chain7slx 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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PDB7slx Discovery of a Series of Pyrimidine Carboxamides as Inhibitors of Vanin-1.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		K157 F161 E164 C190 F191 A216 W217 M218 V220 M253 F317 E369
Binding residue
(residue number reindexed from 1)		K156 F160 E163 C189 F190 A215 W216 M217 V219 M252 F316 E368
Annotation score1
Binding affinityBindingDB: IC50=1177nM
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:7slx, PDBe:7slx, PDBj:7slx
PDBsum7slx
PubMed34967602
UniProtO95497|VNN1_HUMAN Pantetheinase (Gene Name=VNN1)

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