Structure of PDB 8bi2 Chain A Binding Site BS01

Receptor Information

>8bi2 Chain A (length=266) Species: 9606 (Homo sapiens)

VYLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILLKDELLAE
ANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDKN
IIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALR
ADENYYKAQTHKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQK
PYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAA
VELRLRNYYYDVVNHH

Ligand information

• Ligand ID: QR7
• InChI: InChI=1S/C24H28N8O2/c1-16-17-13-30(2)9-11-34-10-8-25-23(33)20-15-31(3)21-5-4-18(12-19(20)21)27-24-26-7-6-22(28-24)32(14-17)29-16/h4-7,12,14-15H,8-11,13H2,1-3H3,(H,25,33)(H,26,27,28)
• InChIKey: RKIOUVNEIPKSRD-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: CN1CCOCCNC(=O)c2cn(C)c3ccc(Nc4nccc(n4)n5cc(C1)c(C)n5)cc23
  OpenEye OEToolkits 3.1.0.0: Cc1c2cn(n1)-c3ccnc(n3)Nc4ccc5c(c4)c(cn5C)C(=O)NCCOCCN(C2)C
• Formula: C24 H28 N8 O2
• Name: 10,13,23-trimethyl-16-oxa-2,4,8,9,13,19,23,30-octazapentacyclo[19.5.2.1^{3,7}.1^{8,11}.0^{24,28}]triaconta-1(27),3,5,7(30),9,11(29),21,24(28),25-nonaen-20-one
• PDB chain: 8bi2 Chain A Residue 701

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8bi2 Optimization of a series of novel, potent and selective Macrocyclic SYK inhibitors.
• Resolution: 1.508 Å
• Binding residue (original residue number in PDB): L377 G378 A400 M448 A451 G454 P455 L501 D512
• Binding residue (residue number reindexed from 1): L15 G16 A38 M78 A81 G84 P85 L131 D142
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.7.10.2: non-specific protein-tyrosine kinase.

Gene Ontology

Molecular Function

• GO:0004672 protein kinase activity
• GO:0004713 protein tyrosine kinase activity
• GO:0005524 ATP binding

Biological Process

• GO:0006468 protein phosphorylation

External links

• PDB: RCSB:8bi2, PDBe:8bi2, PDBj:8bi2
• PDBsum: 8bi2
• PubMed: 37270074
• UniProt: P43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)