Structure of PDB 4qps Chain A Binding Site BS01

Receptor Information
>4qps Chain A (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTIFEERHLKYISQLGKGNGSVELCRYDPLGDNTGALVAVKQLDQQRDFQ
REIQILKALHSDFIVKYRGVSYSLRLVMEYLPSGCLRDFLQRHRARLDAS
RLLLYSSQICKGMEYLGSRRCVHRALAARNILVESEAHVKIADFGLAKLL
PLDKDYYVVPIFWYAPESLSDNIFSRQSDVWSFGVVLYELFTYCDKSCSP
SAEFLRMMGSERDVPALSRLLELLEEGQRLPAPPACPAEVHELMKLCWAP
SPQDRPSFSALGPQLDMLWS
Ligand information
Ligand ID37Q
InChIInChI=1S/C20H16N6O/c1-2-20(27)24-15-8-9-16-17(10-15)26(13-22-16)19-12-21-11-18(25-19)23-14-6-4-3-5-7-14/h2-13H,1H2,(H,23,25)(H,24,27)
InChIKeyCVFYLUGNOLKEFO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C=CC(=O)Nc1ccc2c(c1)n(cn2)c3cncc(n3)Nc4ccccc4
CACTVS 3.385C=CC(=O)Nc1ccc2ncn(c3cncc(Nc4ccccc4)n3)c2c1
ACDLabs 12.01O=C(\C=C)Nc1ccc2ncn(c2c1)c4nc(Nc3ccccc3)cnc4
FormulaC20 H16 N6 O
NameN-{1-[6-(phenylamino)pyrazin-2-yl]-1H-benzimidazol-6-yl}prop-2-enamide
ChEMBL
DrugBank
ZINCZINC000038307287
PDB chain4qps Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4qps Tricyclic Covalent Inhibitors Selectively Target Jak3 through an Active Site Thiol.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		L828 V836 A853 M902 Y904 L905 C909 R953 N954 L956 D967
Binding residue
(residue number reindexed from 1)		L15 V22 A39 M78 Y80 L81 C85 R129 N130 L132 D143
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.52,IC50=0.30uM
Enzymatic activity
Catalytic site (original residue number in PDB) A949 A951 R953 N954 D967
Catalytic site (residue number reindexed from 1) A125 A127 R129 N130 D143
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine 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:4qps, PDBe:4qps, PDBj:4qps
PDBsum4qps
PubMed25552479
UniProtP52333|JAK3_HUMAN Tyrosine-protein kinase JAK3 (Gene Name=JAK3)

[Back to BioLiP]