Structure of PDB 4mao Chain A Binding Site BS01

Receptor Information
>4mao Chain A (length=298) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIQFTDGYEVKEDIGVGSYSVCKRCIHKATNMEFAVKIIDKSKRDPTEEI
EILLRYGQHPNIITLKDVYDDGKYVYVVMELMKGGELLDKILRQKFFSER
EASAVLFTITKTVEYLHAQGVVHRDLKPSNILYVDESGNPESIRICDFGF
AKQLRAENGLLMTPCYTANFVAPEVLERQGYDAACDIWSLGVLLYTMLTG
YTPFANGPDDTPEEILARIGSGKFSLSGGYWNSVSDTAKDLVSKMLHVDP
HQRLTAALVLRHPWIVHWDQLPQYQLNRQDAPHLVKGAMAATYSALNR
Ligand information
Ligand ID28D
InChIInChI=1S/C21H18N6O3/c1-28-18-8-14(9-19(29-2)21(18)30-3)20-16-7-13(4-5-17(16)25-26-20)6-15(10-22)27-12-23-11-24-27/h4-9,11-12H,1-3H3,(H,25,26)
InChIKeyKVQZHZNPPJMLLH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(cc(OC)c1OC)c2n[nH]c3ccc(C=C(C#N)n4cncn4)cc23
OpenEye OEToolkits 1.7.6COc1cc(cc(c1OC)OC)c2c3cc(ccc3[nH]n2)C=C(C#N)n4cncn4
CACTVS 3.385COc1cc(cc(OC)c1OC)c2n[nH]c3ccc(\C=C(\C#N)n4cncn4)cc23
ACDLabs 12.01N#C/C(n1ncnc1)=C/c2cc3c(cc2)nnc3c4cc(OC)c(OC)c(OC)c4
FormulaC21 H18 N6 O3
Name(2Z)-2-(1H-1,2,4-triazol-1-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]prop-2-enenitrile
ChEMBL
DrugBank
ZINC
PDB chain4mao Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4mao Design of reversible, cysteine-targeted Michael acceptors guided by kinetic and computational analysis.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		I428 V430 C436 A449 K451 I477 M493 E494 M496 N544 L546 C560 D561
Binding residue
(residue number reindexed from 1)		I14 V16 C22 A35 K37 I63 M79 E80 M82 N130 L132 C146 D147
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.33,IC50=47nM
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:4mao, PDBe:4mao, PDBj:4mao
PDBsum4mao
PubMed25153195
UniProtP18654|KS6A3_MOUSE Ribosomal protein S6 kinase alpha-3 (Gene Name=Rps6ka3)

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