Structure of PDB 6hmx Chain A Binding Site BS01

Receptor Information
>6hmx Chain A (length=280) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AICSALPTIPYHKLADLRYLSRGASGTVSSARHADWRVQVAVKHLLLDSE
RKDVLREAEILHKARFSYILPILGICNEPEFLGIVTEYMPNGSLNELLHR
KTEYPDVAWPLRFRILHEIALGVNYLHNMTPPLLHHDLKTQNILLDNEFH
VKIADFGLSKWRGGTIIYMPPENYEPSIKHDIYSYAVITWEVLSRKQPFE
DVTNPLQIMYSVSQGHRPVINEESLPYDIPHRARMISLIESGWAQNPDER
PSFLKCLIELEPVLRTFEEITFLEAVIQLK
Ligand information
Ligand IDGEZ
InChIInChI=1S/C19H24N4O3S/c1-11-12(2)22-23-18(11)21-14-7-8-20-15-10-16(26-6)17(9-13(14)15)27(24,25)19(3,4)5/h7-10H,1-6H3,(H2,20,21,22,23)
InChIKeyLHPFRDAGGDMRMZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc2nccc(Nc3[nH]nc(C)c3C)c2cc1[S](=O)(=O)C(C)(C)C
OpenEye OEToolkits 2.0.6Cc1c(n[nH]c1Nc2ccnc3c2cc(c(c3)OC)S(=O)(=O)C(C)(C)C)C
FormulaC19 H24 N4 O3 S
Name6-~{tert}-butylsulfonyl-~{N}-(3,4-dimethyl-1~{H}-pyrazol-5-yl)-7-methoxy-quinolin-4-amine
ChEMBLCHEMBL4293287
DrugBank
ZINC
PDB chain6hmx 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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PDB6hmx Identification of Quinoline-Based RIP2 Kinase Inhibitors with an Improved Therapeutic Index to the hERG Ion Channel.
Resolution2.53 Å
Binding residue
(original residue number in PDB)		L24 S25 V32 A45 K47 L79 T95 M98 G101 E105 L153
Binding residue
(residue number reindexed from 1)		L20 S21 V28 A41 K43 L70 T86 M89 G92 E96 L144
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.89,IC50=1.3nM
Enzymatic activity
Catalytic site (original residue number in PDB) D146 Q150 N151 D164
Catalytic site (residue number reindexed from 1) D137 Q141 N142 D155
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
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:6hmx, PDBe:6hmx, PDBj:6hmx
PDBsum6hmx
PubMed30344914
UniProtO43353|RIPK2_HUMAN Receptor-interacting serine/threonine-protein kinase 2 (Gene Name=RIPK2)

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