Structure of PDB 4xjt Chain A Binding Site BS01

Receptor Information
>4xjt Chain A (length=241) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WRQQWSGPGTTKRFPETVLARCVKYTEIHPEMRHVDCQSVWDAFKGAFIS
KHPCDITEEDYQPLMKLGTQTVPCNKILLWSRIKDLAHQFTQVQRDMFTL
EDTLLGYLADDLTWCGEFATSKINYQSCPDWRKDCSNNPVSVFWKTVSRR
FAEAACDVVHVMLDGSRSKIFDKDSTFGSVQVHNLQPEKVQTLEAWVIHG
SRDLCQDPTIKELESIISKRNIQFSCKNIYRPDKFLQCVKN
Ligand information
Ligand ID41Z
InChIInChI=1S/C20H21N3O/c1-12-6-4-7-13(2)17(12)11-22-18-10-14(3)23-19-15(18)8-5-9-16(19)20(21)24/h4-10H,11H2,1-3H3,(H2,21,24)(H,22,23)
InChIKeyQTUZZGDVIHVSHA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(c1cccc2c(cc(nc12)C)NCc3c(cccc3C)C)N
OpenEye OEToolkits 1.9.2Cc1cccc(c1CNc2cc(nc3c2cccc3C(=O)N)C)C
CACTVS 3.385Cc1cc(NCc2c(C)cccc2C)c3cccc(C(N)=O)c3n1
FormulaC20 H21 N3 O
Name4-[(2,6-dimethylbenzyl)amino]-2-methylquinoline-8-carboxamide
ChEMBLCHEMBL3604701
DrugBank
ZINCZINC000263620952
PDB chain4xjt Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xjt Discovery of 4-Amino-8-quinoline Carboxamides as Novel, Submicromolar Inhibitors of NAD-Hydrolyzing Enzyme CD38.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		W125 E146 D155 S186 W189 K190 T221
Binding residue
(residue number reindexed from 1)		W80 E101 D110 S141 W144 K145 T176
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.14,IC50=7200nM
BindingDB: IC50=7200nM
Enzymatic activity
Catalytic site (original residue number in PDB) E146 T221 Q226
Catalytic site (residue number reindexed from 1) E101 T176 Q181
Enzyme Commision number 2.4.99.20: 2'-phospho-ADP-ribosyl cyclase/2'-phospho-cyclic-ADP-ribose transferase.
3.2.2.-
3.2.2.6: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase.
Gene Ontology
Molecular Function
GO:0061809 NAD+ nucleotidase, cyclic ADP-ribose generating

View graph for
Molecular Function
External links
PDB RCSB:4xjt, PDBe:4xjt, PDBj:4xjt
PDBsum4xjt
PubMed26267483
UniProtP28907|CD38_HUMAN ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (Gene Name=CD38)

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