Structure of PDB 7q7i Chain A Binding Site BS01

Receptor Information
>7q7i Chain A (length=292) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTE
EHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRD
YLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENR
VKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWS
FGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQSIVTHLIELLKNNGRLP
RPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMA
Ligand information
Ligand ID9I8
InChIInChI=1S/C19H17N5O2/c1-24-11-15(10-21-24)22-19-20-9-14-7-13(8-17(26-2)18(14)23-19)12-3-5-16(25)6-4-12/h3-11,25H,1-2H3,(H,20,22,23)
InChIKeyGNVJDFYURAVLOR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1cc(cn1)Nc2ncc3cc(cc(c3n2)OC)c4ccc(cc4)O
CACTVS 3.385COc1cc(cc2cnc(Nc3cnn(C)c3)nc12)c4ccc(O)cc4
FormulaC19 H17 N5 O2
Name4-[8-methoxy-2-[(1-methylpyrazol-4-yl)amino]quinazolin-6-yl]phenol
ChEMBLCHEMBL5084861
DrugBank
ZINC
PDB chain7q7i Chain A Residue 4000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7q7i Investigation of Janus Kinase (JAK) Inhibitors for Lung Delivery and the Importance of Aldehyde Oxidase Metabolism.
Resolution1.78 Å
Binding residue
(original residue number in PDB)		L855 K882 E898 M929 Y931 L932 G935 L983 D994 F995
Binding residue
(residue number reindexed from 1)		L16 K43 E59 M90 Y92 L93 G96 L144 D155 F156
Annotation score1
Enzymatic activity
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:7q7i, PDBe:7q7i, PDBj:7q7i
PDBsum7q7i
PubMed34928601
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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