Structure of PDB 4k6z Chain A Binding Site BS01

Receptor Information
>4k6z 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]
VDPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQVAVKSLKPHI
ADLKKEIEILRNLYHENIVKYKGICTEGIKLIMEFLPSGSLKEYLPKNKN
KINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVKIGDFG
LTKAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYIASDVWSFGVTLHE
LLTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGKRLPCPPNCPDE
VYQLMRKCWEFQPSNRTSFQNLIEGFEALLK
Ligand information
Ligand ID1Q3
InChIInChI=1S/C16H15N7O/c17-6-9-2-1-3-12(9)21-15-11-4-5-18-16(24)13(11)22-14(23-15)10-7-19-20-8-10/h5,7-9,12H,1-4H2,(H,19,20)(H,21,22,23)/t9-,12-/m0/s1
InChIKeyGGNYHYINELGWQU-CABZTGNLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1c(cn[nH]1)c2nc3c(c(n2)NC4CCCC4C#N)CC=NC3=O
OpenEye OEToolkits 1.7.6c1c(cn[nH]1)c2nc3c(c(n2)N[C@H]4CCC[C@H]4C#N)CC=NC3=O
CACTVS 3.370O=C1N=CCc2c(N[C@H]3CCC[C@H]3C#N)nc(nc12)c4c[nH]nc4
ACDLabs 12.01N#CC4CCCC4Nc1nc(nc2c1CC=NC2=O)c3cnnc3
CACTVS 3.370O=C1N=CCc2c(N[CH]3CCC[CH]3C#N)nc(nc12)c4c[nH]nc4
FormulaC16 H15 N7 O
Name(1R,2S)-2-{[8-oxo-2-(1H-pyrazol-4-yl)-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]amino}cyclopentanecarbonitrile
ChEMBL
DrugBank
ZINCZINC000095920652
PDB chain4k6z 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

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PDB4k6z Design and evaluation of novel 8-oxo-pyridopyrimidine Jak1/2 inhibitors.
Resolution2.73 Å
Binding residue
(original residue number in PDB)		L881 E883 V889 A906 M956 G962 E966 R1007 N1008 L1010 G1020 D1021
Binding residue
(residue number reindexed from 1)		L17 E19 V25 A42 M83 G89 E93 R134 N135 L137 G147 D148
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.70,Ki=2nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1003 A1005 R1007 N1008 D1021 D1040
Catalytic site (residue number reindexed from 1) D130 A132 R134 N135 D148 D167
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:4k6z, PDBe:4k6z, PDBj:4k6z
PDBsum4k6z
PubMed24042009
UniProtP23458|JAK1_HUMAN Tyrosine-protein kinase JAK1 (Gene Name=JAK1)

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