Structure of PDB 4jg6 Chain A Binding Site BS01

Receptor Information
>4jg6 Chain A (length=302) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIVQQLHRNSIQFTDGYEVKEDISVCKRCIHKATNMEFAVKIIDKSKRDP
TEEIEILLRYGQHPNIITLKDVYDDGKYVYVVTELMKGGELLDKILRQKF
FSEREASAVLFTITKTVEYLHAQGVVHRDLKPSNILYVDESGNPESIRIC
DFGFAKQLRAENGLLMTPCYTANFVAPEVLERQGYDAACDIWSLGVLLYT
MLTGYTPFANGPDDTPEEILARIGSGKFSLSGGYWNSVSDTAKDLVSKML
HVDPHQRLTAALVLRHPWIVHWDQLPQYQLNRQDAPHLVKGAMAATYSAL
NR
Ligand information
Ligand ID1LB
InChIInChI=1S/C11H10N4O/c12-5-8(11(13)16)3-7-1-2-10-9(4-7)6-14-15-10/h1-2,4,6,8H,3H2,(H2,13,16)(H,14,15)/t8-/m0/s1
InChIKeyLSZLZUAHIJIGOY-QMMMGPOBSA-N
SMILES
SoftwareSMILES
CACTVS 3.370NC(=O)[C@@H](Cc1ccc2[nH]ncc2c1)C#N
CACTVS 3.370NC(=O)[CH](Cc1ccc2[nH]ncc2c1)C#N
OpenEye OEToolkits 1.7.6c1cc2c(cc1C[C@@H](C#N)C(=O)N)cn[nH]2
ACDLabs 12.01N#CC(C(=O)N)Cc1cc2c(cc1)nnc2
OpenEye OEToolkits 1.7.6c1cc2c(cc1CC(C#N)C(=O)N)cn[nH]2
FormulaC11 H10 N4 O
Name(2S)-2-cyano-3-(1H-indazol-5-yl)propanamide
ChEMBL
DrugBank
ZINCZINC000095921345
PDB chain4jg6 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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PDB4jg6 Electrophilic fragment-based design of reversible covalent kinase inhibitors.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		C436 A449 M496 D561
Binding residue
(residue number reindexed from 1)		C26 A39 M86 D151
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.44,IC50=0.36uM
Enzymatic activity
Catalytic site (original residue number in PDB) D539 K541 N544 D561 T581
Catalytic site (residue number reindexed from 1) D129 K131 N134 D151 T171
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:4jg6, PDBe:4jg6, PDBj:4jg6
PDBsum4jg6
PubMed23540679
UniProtP51812|KS6A3_HUMAN Ribosomal protein S6 kinase alpha-3 (Gene Name=RPS6KA3)

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