Structure of PDB 4jg7 Chain A Binding Site BS01

Receptor Information
>4jg7 Chain A (length=307) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HSIVQQLHRNSIQFTDGYEVKEDIGVYSVCKRCIHKATNMEFAVKIIDKS
KRDPTEEIEILLRYGQHPNIITLKDVYDDGKYVYVVTELMKGGELLDKIL
RQKFFSEREASAVLFTITKTVEYLHAQGVVHRDLKPSNILYVDESGNPES
IRICDFGFAKQLRAENGLLMTPCYTANFVAPEVLERQGYDAACDIWSLGV
LLYTMLTGYTPFANGPDDTPEEILARIGSGKFSLSGGYWNSVSDTAKDLV
SKMLHVDPHQRLTAALVLRHPWIVHWDQLPQYQLNRQDAPHLVKGAMAAT
YSALNRN
Ligand information
Ligand ID1LC
InChIInChI=1S/C18H14N4O2/c19-9-13(17(20)24)8-11-3-1-4-12(7-11)16(23)15-10-22-18-14(15)5-2-6-21-18/h1-7,10,13H,8H2,(H2,20,24)(H,21,22)/t13-/m1/s1
InChIKeyUQJDULLQUOPWND-CYBMUJFWSA-N
SMILES
SoftwareSMILES
CACTVS 3.370NC(=O)[C@H](Cc1cccc(c1)C(=O)c2c[nH]c3ncccc23)C#N
ACDLabs 12.01N#CC(C(=O)N)Cc1cccc(c1)C(=O)c3c2cccnc2nc3
CACTVS 3.370NC(=O)[CH](Cc1cccc(c1)C(=O)c2c[nH]c3ncccc23)C#N
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C(=O)c2c[nH]c3c2cccn3)CC(C#N)C(=O)N
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C(=O)c2c[nH]c3c2cccn3)C[C@H](C#N)C(=O)N
FormulaC18 H14 N4 O2
Name(2R)-2-cyano-3-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylcarbonyl)phenyl]propanamide
ChEMBL
DrugBank
ZINCZINC000095920700
PDB chain4jg7 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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PDB4jg7 Electrophilic fragment-based design of reversible covalent kinase inhibitors.
Resolution3.0002 Å
Binding residue
(original residue number in PDB)		I428 C436 A449 M496 L546 D561
Binding residue
(residue number reindexed from 1)		I24 C30 A43 M90 L140 D155
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.92,IC50=0.12uM
Enzymatic activity
Catalytic site (original residue number in PDB) D539 K541 N544 D561 T581
Catalytic site (residue number reindexed from 1) D133 K135 N138 D155 T175
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:4jg7, PDBe:4jg7, PDBj:4jg7
PDBsum4jg7
PubMed23540679
UniProtP51812|KS6A3_HUMAN Ribosomal protein S6 kinase alpha-3 (Gene Name=RPS6KA3)

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