Structure of PDB 3fqh Chain A Binding Site BS01

Receptor Information
>3fqh Chain A (length=262) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYLDRKLLTLEDKELGTVKKGYYQMKKVVKTVAVKILKPALKDELLAEAN
VMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDKNII
ELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALRAD
ENYYKAQTHGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKP
YRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAV
ELRLRNYYYDVV
Ligand information
Ligand ID057
InChIInChI=1S/C21H22N4O2/c1-21(2,12-26)24-20(27)14-6-7-18-15(9-14)16(11-25(18)3)17-10-13-5-4-8-22-19(13)23-17/h4-11,26H,12H2,1-3H3,(H,22,23)(H,24,27)
InChIKeyXZRYCTLOGNCQDG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cn1cc(c2[nH]c3ncccc3c2)c4cc(ccc14)C(=O)NC(C)(C)CO
OpenEye OEToolkits 1.5.0CC(C)(CO)NC(=O)c1ccc2c(c1)c(cn2C)c3cc4cccnc4[nH]3
ACDLabs 10.04O=C(c1cc2c(cc1)n(cc2c4cc3cccnc3n4)C)NC(C)(C)CO
FormulaC21 H22 N4 O2
NameN-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide
ChEMBLCHEMBL1229525
DrugBankDB06834
ZINCZINC000034055334
PDB chain3fqh Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3fqh Structural insights for design of potent spleen tyrosine kinase inhibitors from crystallographic analysis of three inhibitor complexes.
Resolution2.26 Å
Binding residue
(original residue number in PDB)		L377 G378 A400 A451 G454 P455 K458 L501
Binding residue
(residue number reindexed from 1)		L15 G16 A33 A79 G82 P83 K86 L129
Annotation score1
Binding affinityMOAD: ic50=0.57uM
PDBbind-CN: -logKd/Ki=6.24,IC50=0.57uM
BindingDB: IC50=570nM
Enzymatic activity
Catalytic site (original residue number in PDB) D494 A496 R498 N499 D512 K533
Catalytic site (residue number reindexed from 1) D122 A124 R126 N127 D140 K161
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:3fqh, PDBe:3fqh, PDBj:3fqh
PDBsum3fqh
PubMed19220318
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

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