Structure of PDB 4m8t Chain A Binding Site BS01

Receptor Information
>4m8t Chain A (length=303) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLHRNSIQFTDGYEVKEDIGVGSYSVCKRCIHKATNMEFAVKIIDKSKRD
PTEEIEILLRYGQHPNIITLKDVYDDGKYVYVVMELMKGGELLDKILRQK
FFSEREASAVLFTITKTVEYLHAQGVVHRDLKPSNILYVDESGNPESIRI
CDFGFAKQLRAENGLLMTPCYTANFVAPEVLERQGYDAACDIWSLGVLLY
TMLTGYTPFANGPDDTPEEILARIGSGKFSLSGGYWNSVSDTAKDLVSKM
LHVDPHQRLTAALVLRHPWIVHWDQLPQYQLNRQDAPHLVKGAMAATYSA
LNR
Ligand information
Ligand IDRMM
InChIInChI=1S/C13H10N4O/c14-6-11(13(15)18)5-9-2-1-3-10(4-9)12-7-16-17-8-12/h1-5,7-8H,(H2,15,18)(H,16,17)/b11-5+
InChIKeyYCZXMEXRJXFIIS-VZUCSPMQSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01N#C/C(C(=O)N)=C\c1cccc(c1)c2cnnc2
CACTVS 3.385NC(=O)C(=Cc1cccc(c1)c2c[nH]nc2)C#N
CACTVS 3.385NC(=O)C(=C/c1cccc(c1)c2c[nH]nc2)/C#N
OpenEye OEToolkits 1.7.6c1cc(cc(c1)c2c[nH]nc2)C=C(C#N)C(=O)N
OpenEye OEToolkits 1.7.6c1cc(cc(c1)c2c[nH]nc2)/C=C(\C#N)/C(=O)N
FormulaC13 H10 N4 O
Name(2E)-2-cyano-3-[3-(1H-pyrazol-4-yl)phenyl]prop-2-enamide
ChEMBL
DrugBank
ZINCZINC000224396132
PDB chain4m8t 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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PDB4m8t Covalent docking of large libraries for the discovery of chemical probes.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		I428 V430 C436 A449 K451 I477 E494 L495 M496 D561
Binding residue
(residue number reindexed from 1)		I19 V21 C27 A40 K42 I68 E85 L86 M87 D152
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.43,IC50=0.37uM
Enzymatic activity
Catalytic site (original residue number in PDB) D539 K541 N544 D561 T581
Catalytic site (residue number reindexed from 1) D130 K132 N135 D152 T172
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4m8t, PDBe:4m8t, PDBj:4m8t
PDBsum4m8t
PubMed25344815
UniProtP18654|KS6A3_MOUSE Ribosomal protein S6 kinase alpha-3 (Gene Name=Rps6ka3)

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