Structure of PDB 4pv0 Chain A Binding Site BS01

Receptor Information
>4pv0 Chain A (length=268) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYLDRKLLTLEDKELGSFGTVKKGYYQMKKVVKTVAVKILKPALKDELLA
EANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDK
NIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKAL
RADENYYKAQTHGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYG
QKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGF
AAVELRLRNYYYDVVNEG
Ligand information
Ligand IDCG4
InChIInChI=1S/C28H23N5O5/c1-37-23-11-10-21(15-24(23)38-2)30-25-26-29-12-13-33(26)16-22(32-25)18-4-3-5-19(14-18)27(34)31-20-8-6-17(7-9-20)28(35)36/h3-16H,1-2H3,(H,30,32)(H,31,34)(H,35,36)
InChIKeyVCLOZUGEZMWXFF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(Nc2nc(cn3ccnc23)c4cccc(c4)C(=O)Nc5ccc(cc5)C(O)=O)cc1OC
OpenEye OEToolkits 1.7.6COc1ccc(cc1OC)Nc2c3nccn3cc(n2)c4cccc(c4)C(=O)Nc5ccc(cc5)C(=O)O
ACDLabs 12.01O=C(O)c1ccc(cc1)NC(=O)c5cccc(c2nc(c3nccn3c2)Nc4ccc(OC)c(OC)c4)c5
FormulaC28 H23 N5 O5
Name4-[(3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzoyl)amino]benzoic acid
ChEMBLCHEMBL3264995
DrugBank
ZINCZINC000098208741
PDB chain4pv0 Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4pv0 Discovery of GS-9973, a Selective and Orally Efficacious Inhibitor of Spleen Tyrosine Kinase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V385 A400 A451 E452 G454 P455 K458 L501
Binding residue
(residue number reindexed from 1)		V21 A36 A82 E83 G85 P86 K89 L132
Annotation score1
Binding affinityMOAD: Kd=4nM
PDBbind-CN: -logKd/Ki=9.07,IC50=0.85nM
BindingDB: IC50=0.840000nM,EC50=175nM,Kd=4.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D494 A496 R498 N499 D512 K533
Catalytic site (residue number reindexed from 1) D125 A127 R129 N130 D143 K164
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:4pv0, PDBe:4pv0, PDBj:4pv0
PDBsum4pv0
PubMed24779514
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

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