Structure of PDB 4jg8 Chain A Binding Site BS01

Receptor Information
>4jg8 Chain A (length=300) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIQFTDGYEVKEDIGVGSYSVCKRCIHKATNMEFAVKIIDKSKRDPTEEI
EILLRYGQHPNIITLKDVYDDGKYVYVVMELMKGGELLDKILRQKFFSER
EASAVLFTITKTVEYLHAQGVVHRDLKPSNILYVDESGNPESIRICDFGF
AKQLRAENGLLMTPCYTANFVAPEVLERQGYDAACDIWSLGVLLYTMLTG
YTPFANGPDDTPEEILARIGSGKFSLSGGYWNSVSDTAKDLVSKMLHVDP
HQRLTAALVLRHPWIVHWDQLPQYQLNRQDAPHLVKGAMAATYSALNRNQ
Ligand information
Ligand ID1LE
InChIInChI=1S/C24H28N4O5/c1-24(2,13-29)26-23(30)16(12-25)8-14-6-7-18-17(9-14)21(28-27-18)15-10-19(31-3)22(33-5)20(11-15)32-4/h6-7,9-11,16,29H,8,13H2,1-5H3,(H,26,30)(H,27,28)/t16-/m0/s1
InChIKeyARQUOOKSSVJHHS-INIZCTEOSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1cc(cc(OC)c1OC)c2n[nH]c3ccc(C[CH](C#N)C(=O)NC(C)(C)CO)cc23
OpenEye OEToolkits 1.7.6CC(C)(CO)NC(=O)C(Cc1ccc2c(c1)c(n[nH]2)c3cc(c(c(c3)OC)OC)OC)C#N
CACTVS 3.370COc1cc(cc(OC)c1OC)c2n[nH]c3ccc(C[C@@H](C#N)C(=O)NC(C)(C)CO)cc23
OpenEye OEToolkits 1.7.6CC(C)(CO)NC(=O)[C@@H](Cc1ccc2c(c1)c(n[nH]2)c3cc(c(c(c3)OC)OC)OC)C#N
ACDLabs 12.01N#CC(C(=O)NC(C)(C)CO)Cc1cc2c(cc1)nnc2c3cc(OC)c(OC)c(OC)c3
FormulaC24 H28 N4 O5
Name(2S)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]propanamide
ChEMBL
DrugBank
ZINCZINC000095920989
PDB chain4jg8 Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4jg8 Electrophilic fragment-based design of reversible covalent kinase inhibitors.
Resolution3.1002 Å
Binding residue
(original residue number in PDB)		I428 C436 A449 K451 M493 L495 M496 D561
Binding residue
(residue number reindexed from 1)		I14 C22 A35 K37 M79 L81 M82 D147
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.60,IC50<2.5nM
Enzymatic activity
Catalytic site (original residue number in PDB) D539 K541 N544 D561 T581
Catalytic site (residue number reindexed from 1) D125 K127 N130 D147 T167
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:4jg8, PDBe:4jg8, PDBj:4jg8
PDBsum4jg8
PubMed23540679
UniProtP51812|KS6A3_HUMAN Ribosomal protein S6 kinase alpha-3 (Gene Name=RPS6KA3)

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