Structure of PDB 6vov Chain B Binding Site BS01

Receptor Information
>6vov Chain B (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKALKDELLA
EANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDK
NIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKAL
RADENYYKAQTHGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYG
QKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGF
AAVELRLRNYYYDV
Ligand information
Ligand IDR6D
InChIInChI=1S/C23H25N9O/c24-21-12-25-11-19(28-21)20-13-32-6-5-26-23(32)22(29-20)27-16-1-3-17(4-2-16)30-7-9-31(10-8-30)18-14-33-15-18/h1-6,11-13,18H,7-10,14-15H2,(H2,24,28)(H,27,29)
InChIKeyXCIGZBVOUQVIPI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1Nc2c3nccn3cc(n2)c4cncc(n4)N)N5CCN(CC5)C6COC6
CACTVS 3.385Nc1cncc(n1)c2cn3ccnc3c(Nc4ccc(cc4)N5CCN(CC5)C6COC6)n2
ACDLabs 12.01c1(nc(c2nccn2c1)Nc5ccc(N3CCN(CC3)C4COC4)cc5)c6cncc(n6)N
FormulaC23 H25 N9 O
Name6-(6-aminopyrazin-2-yl)-N-{4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl}imidazo[1,2-a]pyrazin-8-amine;
GS-9876
ChEMBLCHEMBL3986824
DrugBankDB14770
ZINC
PDB chain6vov Chain B Residue 701 [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]
PDB6vov Discovery of Lanraplenib (GS-9876): A Once-Daily Spleen Tyrosine Kinase Inhibitor for Autoimmune Diseases.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		L377 F382 V385 A400 M448 A451 E452 G454 P455 L501
Binding residue
(residue number reindexed from 1)		L14 F19 V22 A37 M79 A82 E83 G85 P86 L132
Annotation score1
Binding affinityMOAD: ic50=6.2nM
BindingDB: IC50=13.5nM,EC50=1305nM
Enzymatic activity
Catalytic site (original residue number in PDB) D494 R498 N499 D512
Catalytic site (residue number reindexed from 1) D125 R129 N130 D143
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6vov, PDBe:6vov, PDBj:6vov
PDBsum6vov
PubMed32292557
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

[Back to BioLiP]