Structure of PDB 4k77 Chain B Binding Site BS01

Receptor Information
>4k77 Chain B (length=282) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQVAVKSLKPNH
IADLKKEIEILRNLYHENIVKYKGICTNGIKLIMEFLPSGSLKEYLPKNK
NKINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVKIGDF
GLTKAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYIASDVWSFGVTLH
ELLTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGKRLPCPPNCPD
EVYQLMRKCWEFQPSNRTSFQNLIEGFEALLK
Ligand information
Ligand ID1Q4
InChIInChI=1S/C13H16N4O/c18-13-11-10(6-7-14-13)12(16-8-15-11)17-9-4-2-1-3-5-9/h6-9H,1-5H2,(H,14,18)(H,15,16,17)
InChIKeyFCTPOQHJQPWBOI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(c(n1)NC3CCCCC3)C=CNC2=O
ACDLabs 12.01O=C1c2ncnc(c2C=CN1)NC3CCCCC3
CACTVS 3.370O=C1NC=Cc2c(NC3CCCCC3)ncnc12
FormulaC13 H16 N4 O
Name4-(cyclohexylamino)pyrido[3,4-d]pyrimidin-8(7H)-one
ChEMBLCHEMBL2434989
DrugBank
ZINCZINC000095921424
PDB chain4k77 Chain B Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4k77 Design and evaluation of novel 8-oxo-pyridopyrimidine Jak1/2 inhibitors.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L881 A906 F958 L959 R1007 N1008 L1010
Binding residue
(residue number reindexed from 1)		L17 A42 F86 L87 R135 N136 L138
Annotation score1
Binding affinityMOAD: Ki=235nM
PDBbind-CN: -logKd/Ki=6.63,Ki=235nM
BindingDB: Ki=235nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1003 A1005 R1007 N1008 D1021 D1040
Catalytic site (residue number reindexed from 1) D131 A133 R135 N136 D149 D168
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4k77, PDBe:4k77, PDBj:4k77
PDBsum4k77
PubMed24042009
UniProtP23458|JAK1_HUMAN Tyrosine-protein kinase JAK1 (Gene Name=JAK1)

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