Structure of PDB 3vf9 Chain A Binding Site BS01

Receptor Information
>3vf9 Chain A (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YLDRKLLTLEDKELGSGNFGTVKKGYYQMKVVKTVAVKILPALKDELLAE
ANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDKN
IIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALR
ADENYYKAQTHGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQ
KPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFA
AVELRLRNYYYDVVN
Ligand information
Ligand ID477
InChIInChI=1S/C19H19F2N3OS/c1-3-19(25,4-2)11-6-5-10-7-13(22-12(10)8-11)16-17-14(23-24-16)9-15(26-17)18(20)21/h5-9,18,22,25H,3-4H2,1-2H3,(H,23,24)
InChIKeyCQZZZUNOWZUNNG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCC(O)(CC)c1ccc2cc([nH]c2c1)c3[nH]nc4cc(sc34)C(F)F
OpenEye OEToolkits 1.7.6CCC(CC)(c1ccc2cc([nH]c2c1)c3c4c(cc(s4)C(F)F)n[nH]3)O
ACDLabs 12.01FC(F)c3sc4c(c2cc1ccc(cc1n2)C(O)(CC)CC)nnc4c3
FormulaC19 H19 F2 N3 O S
Name3-{2-[5-(difluoromethyl)-2H-thieno[3,2-c]pyrazol-3-yl]-1H-indol-6-yl}pentan-3-ol
ChEMBLCHEMBL2017556
DrugBank
ZINCZINC000084616782
PDB chain3vf9 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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PDB3vf9 X-ray crystallographic structure-based design of selective thienopyrazole inhibitors for interleukin-2-inducible tyrosine kinase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L377 A400 M448 E449 M450 A451 L453 G454 P455 L501
Binding residue
(residue number reindexed from 1)		L14 A36 M78 E79 M80 A81 L83 G84 P85 L131
Annotation score1
Binding affinityMOAD: ic50=358.2nM
PDBbind-CN: -logKd/Ki=8.72,IC50=1.9nM
Enzymatic activity
Catalytic site (original residue number in PDB) D494 A496 R498 N499 D512 K533
Catalytic site (residue number reindexed from 1) D124 A126 R128 N129 D142 K163
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
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Biological Process
External links
PDB RCSB:3vf9, PDBe:3vf9, PDBj:3vf9
PDBsum3vf9
PubMed22464456
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

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