Structure of PDB 7b31 Chain A Binding Site BS01

Receptor Information
>7b31 Chain A (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TNLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLEEAEDE
IEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSALDLLEP
GPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEVKLADF
GVATPFWMAPEVIKQSYDSKADIWSLGITAIELARGEPPHSELHPMKVLF
LIPKNNPPTLEGNYSKPLKEFVEACLNKEPSFRPTAKELLKHKFILRNAK
KTSYLTELIDAHHHH
Ligand information
Ligand IDSQ8
InChIInChI=1S/C25H23ClFN5O3/c1-29-22-9-21-15(10-31-22)7-18(25(33)32(21)11-23-34-12-16(28)13-35-23)17-5-4-14(8-19(17)26)24-20(27)3-2-6-30-24/h2-10,16,23H,11-13,28H2,1H3,(H,29,31)/t16-,23-
InChIKeyKTACUAZSJJIUKD-QXONSOMPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNc1cc2c(cn1)C=C(C(=O)N2CC3OCC(CO3)N)c4ccc(cc4Cl)c5c(cccn5)F
CACTVS 3.385CNc1cc2N(C[CH]3OC[CH](N)CO3)C(=O)C(=Cc2cn1)c4ccc(cc4Cl)c5ncccc5F
CACTVS 3.385CNc1cc2N(C[C@H]3OC[C@H](N)CO3)C(=O)C(=Cc2cn1)c4ccc(cc4Cl)c5ncccc5F
FormulaC25 H23 Cl F N5 O3
Name1-[(5-azanyl-1,3-dioxan-2-yl)methyl]-3-[2-chloranyl-4-(3-fluoranylpyridin-2-yl)phenyl]-7-(methylamino)-1,6-naphthyridin-2-one
ChEMBL
DrugBank
ZINC
PDB chain7b31 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7b31 Structure-Based Design of Selective Salt-Inducible Kinase Inhibitors.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		V50 A63 K65 E82 I83 L86 I109 M111 L114 A160 L163 D174
Binding residue
(residue number reindexed from 1)		V25 A38 K40 E57 I58 L61 I84 M86 L89 A135 L138 D149
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D156 K158 A160 N161 D174 T194
Catalytic site (residue number reindexed from 1) D131 K133 A135 N136 D149 T154
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7b31, PDBe:7b31, PDBj:7b31
PDBsum7b31
PubMed34086472
UniProtQ9Y6E0|STK24_HUMAN Serine/threonine-protein kinase 24 (Gene Name=STK24)

[Back to BioLiP]