Structure of PDB 4hvg Chain A Binding Site BS01

Receptor Information
>4hvg Chain A (length=281) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLQHSGPD
QQRDFQREIQILKALHSDFIVKYRGVSYGPLRLVMEYLPSGCLRDFLQRH
RARLDASRLLLYSSQICKGMEYLGSRRCVHRDLAARNILVESEAHVKIAD
FGLAKLLPLDKDYYVVREPGQSPIFWYAPESLSDNIFSRQSDVWSFGVVL
YELFTYCDKSCSPSAEFLRMMVPALSRLLELLEEGQRLPAPPACPAEVHE
LMKLCWAPSPQDRPSFSALGPQLDMLWSGSR
Ligand information
Ligand ID19Q
InChIInChI=1S/C15H20N4O2/c1-8(15(2,3)21)18-14(20)10-6-16-13-12(10)19-11(7-17-13)9-4-5-9/h6-9,21H,4-5H2,1-3H3,(H,16,17)(H,18,20)/t8-/m0/s1
InChIKeyODYYFDDUIDLRBK-QMMMGPOBSA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[CH](NC(=O)c1c[nH]c2ncc(nc12)C3CC3)C(C)(C)O
CACTVS 3.370C[C@H](NC(=O)c1c[nH]c2ncc(nc12)C3CC3)C(C)(C)O
OpenEye OEToolkits 1.7.6CC(C(C)(C)O)NC(=O)c1c[nH]c2c1nc(cn2)C3CC3
OpenEye OEToolkits 1.7.6C[C@@H](C(C)(C)O)NC(=O)c1c[nH]c2c1nc(cn2)C3CC3
ACDLabs 12.01O=C(c2c1nc(cnc1nc2)C3CC3)NC(C)C(O)(C)C
FormulaC15 H20 N4 O2
Name2-cyclopropyl-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
ChEMBLCHEMBL2325904
DrugBank
ZINCZINC000095582813
PDB chain4hvg 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]
PDB4hvg 3-Amido Pyrrolopyrazine JAK Kinase Inhibitors: Development of a JAK3 vs JAK1 Selective Inhibitor and Evaluation in Cellular and in Vivo Models.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		L828 V836 A853 Y904 L905 G908 L956 D967
Binding residue
(residue number reindexed from 1)		L15 V23 A40 Y87 L88 G91 L139 D150
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.77,IC50=17.0nM
BindingDB: IC50=17nM
Enzymatic activity
Catalytic site (original residue number in PDB) D949 A951 R953 N954 D967
Catalytic site (residue number reindexed from 1) D132 A134 R136 N137 D150
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine 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:4hvg, PDBe:4hvg, PDBj:4hvg
PDBsum4hvg
PubMed23214979
UniProtP52333|JAK3_HUMAN Tyrosine-protein kinase JAK3 (Gene Name=JAK3)

[Back to BioLiP]