Structure of PDB 4hvd Chain A Binding Site BS02

Receptor Information
>4hvd Chain A (length=276) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLQHSGPDQ
QRDFQREIQILKALHSDFIVKYRGVSYLRLVMEYLPSGCLRDFLQRHRAR
LDASRLLLYSSQICKGMEYLGSRRCVHRDLAARNILVESEAHVKIADFGL
AKLLPLDKDYYVVREPGQSPIFWYAPESLSDNIFSRQSDVWSFGVVLYEL
FTYCDKSCSPSAEFLRMMVPALSRLLELLEEGQRLPAPPACPAEVHELMK
LCWAPSPQDRPSFSALGPQLDMLWSG
Ligand information
Ligand ID933
InChIInChI=1S/C16H22N4O/c1-9(16(2,3)4)19-15(21)11-7-17-14-13(11)20-12(8-18-14)10-5-6-10/h7-10H,5-6H2,1-4H3,(H,17,18)(H,19,21)/t9-/m0/s1
InChIKeyYCFLEMHGWPQDSP-VIFPVBQESA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[C@H](NC(=O)c1c[nH]c2ncc(nc12)C3CC3)C(C)(C)C
OpenEye OEToolkits 1.7.6C[C@@H](C(C)(C)C)NC(=O)c1c[nH]c2c1nc(cn2)C3CC3
ACDLabs 12.01O=C(c2c1nc(cnc1nc2)C3CC3)NC(C)C(C)(C)C
OpenEye OEToolkits 1.7.6CC(C(C)(C)C)NC(=O)c1c[nH]c2c1nc(cn2)C3CC3
CACTVS 3.370C[CH](NC(=O)c1c[nH]c2ncc(nc12)C3CC3)C(C)(C)C
FormulaC16 H22 N4 O
Name2-cyclopropyl-N-[(2S)-3,3-dimethylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
ChEMBLCHEMBL2325903
DrugBank
ZINCZINC000095585255
PDB chain4hvd Chain A Residue 1202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4hvd 3-Amido Pyrrolopyrazine JAK Kinase Inhibitors: Development of a JAK3 vs JAK1 Selective Inhibitor and Evaluation in Cellular and in Vivo Models.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		L828 V836 A853 Y904 L905 G908 L956
Binding residue
(residue number reindexed from 1)		L14 V22 A39 Y84 L85 G88 L136
Annotation score1
Binding affinityMOAD: ic50=1.4nM
PDBbind-CN: -logKd/Ki=8.85,IC50=1.4nM
BindingDB: IC50=1.4nM
Enzymatic activity
Catalytic site (original residue number in PDB) D949 A951 R953 N954 D967
Catalytic site (residue number reindexed from 1) D129 A131 R133 N134 D147
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:4hvd, PDBe:4hvd, PDBj:4hvd
PDBsum4hvd
PubMed23214979
UniProtP52333|JAK3_HUMAN Tyrosine-protein kinase JAK3 (Gene Name=JAK3)

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