Structure of PDB 6hmx Chain B Binding Site BS01

Receptor Information

>6hmx Chain B (length=282) Species: 9606 (Homo sapiens)

AICSALPTIPYHKLADLRYLSRGASGTVSSARHADWRVQVAVKHLRKDVL
REAEILHKARFSYILPILGICNEPEFLGIVTEYMPNGSLNELLHRKTEYP
DVAWPLRFRILHEIALGVNYLHNMTPPLLHHDLKTQNILLDNEFHVKIAD
FGLSKWRMGGTIIYMPPENYEPGQKSRASIKHDIYSYAVITWEVLSRKQP
FEDVTNPLQIMYSVSQGHRPVINEESLPYDIPHRARMISLIESGWAQNPD
ERPSFLKCLIELEPVLRTFEEITFLEAVIQLK

Ligand information

• Ligand ID: GEZ
• InChI: InChI=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)
• InChIKey: LHPFRDAGGDMRMZ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: COc1cc2nccc(Nc3[nH]nc(C)c3C)c2cc1[S](=O)(=O)C(C)(C)C
  OpenEye OEToolkits 2.0.6: Cc1c(n[nH]c1Nc2ccnc3c2cc(c(c3)OC)S(=O)(=O)C(C)(C)C)C
• Formula: C19 H24 N4 O3 S
• Name: 6-~{tert}-butylsulfonyl-~{N}-(3,4-dimethyl-1~{H}-pyrazol-5-yl)-7-methoxy-quinolin-4-amine
• ChEMBL: CHEMBL4293287
• PDB chain: 6hmx Chain B Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6hmx Identification of Quinoline-Based RIP2 Kinase Inhibitors with an Improved Therapeutic Index to the hERG Ion Channel.
• Resolution: 2.53 Å
• Binding residue (original residue number in PDB): L24 S25 A45 K47 T95 M98 G101 E105 L153
• Binding residue (residue number reindexed from 1): L20 S21 A41 K43 T81 M84 G87 E91 L139
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D146 Q150 N151 D164
• Catalytic site (residue number reindexed from 1): D132 Q136 N137 D150
• 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

External links

• PDB: RCSB:6hmx, PDBe:6hmx, PDBj:6hmx
• PDBsum: 6hmx
• PubMed: 30344914
• UniProt: O43353|RIPK2_HUMAN Receptor-interacting serine/threonine-protein kinase 2 (Gene Name=RIPK2)